Mountain Passes, in the Dark" (2009)
Jan G. Korvink, Evgenii Rudnyi, D. Frenkel, B. Smit, Ing Molecular Simulation, B. J. Berne
♦ Reaction path on the potential surface ♦ Transition state theory ♦ Simulating rare events ♦ Sampling transition pathways
Rate of Homogeneous Crystal Nucleation in molten NaCl (2009)
Valeriani, C., Sanz, E., Frenkel, D.
We report a numerical simulation of the rate of crystal nucleation of sodium chloride from its melt at moderate supercooling. In this regime nucleation is too slow to be studied with "brute-force"...
Co-promotor: Dr. P. R. ten Wolde (2008)
Marco Morelli, Academisch Proefschrift, Marco Morelli, Promotor Prof, Dr. D. Frenkel, Wiskunde En Informatica, ...
ter verkrijging van de graad van doctor aan de Universiteit van Amsterdam op gezag van de Rector Magnificus prof. dr. D. C. van den Boom ten overstaan van een door het college voor promoties...
Geometrical Frustration: A Study of 4d Hard Spheres (2008)
Van Meel, J. A., Frenkel, D., Charbonneau, P.
The smallest maximum kissing-number Voronoi polyhedron of 3d spheres is the icosahedron and the tetrahedron is the smallest volume that can show up in Delaunay tessalation. No periodic lattice is...
Random organization. Ordered chaos (2008)
When we speak about self-organizing systems, we intuitively think of situations where an initially disordered state spontaneously evolves into an ordered one. On page 420 of this issue, Corté and...
State-of-the-art models for the phase diagram of carbon and diamond nucleation (2008)
Ghiringhelli, Luca M., Valeriani, C., Los, J. H., Meijer, E. J., Fasolino, A., Frenkel, D.
e review recent developments in the modelling of the phase diagram and the kinetics of crystallization of carbon. In particular, we show that a particular class of bond-order potentials (the...
Harvesting graphics power for MD simulations (2008)
Meel, J.A. Van, Arnold, A., Frenkel, D., Portegies Zwart, S.F., Belleman, R.G.
We discuss an implementation of molecular dynamics (MD) simulations on a graphic processing unit (GPU) in the NVIDIA CUDA language. We tested our code on a modern GPU, the NVIDIA GeForce 8800 GTX....
Protein shape and crowding drive domain formation and curvature in biological membranes (2008)
Frese, R.N., Pàmies, J.C., Olsen, J.D., Bahatyrova, S., Aartsma, T.J., ...
Folding, curvature, and domain formation are characteristics of many biological membranes. Yet the mechanisms that drive both curvature and the formation of specialized domains enriched in particular...
Harvesting graphics power for MD simulations (2008)
Meel, J.A. Van, Arnold, A., Frenkel, D., Portegies Zwart, S.F., Belleman, R.G.
We discuss an implementation of molecular dynamics (MD) simulations on a graphic processing unit (GPU) in the NVIDIA CUDA language. We tested our code on a modern GPU, the NVIDIA GeForce 8800 GTX....
State-of-the-art models for the phase diagram of carbon and diamond nucleation (2008)
Ghiringhelli, L. M., Valeriani, C., Los, J. H., Meijer, E. J., Fasolino, A., Frenkel, D.
Random organization: Ordered chaos (2008)
Although a driven colloidal suspension is not at equilibrium, a systematic study shows that such a system can still undergo a phase transition — albeit to a randomly organized state.
Dynamical heterogeneity in a glass-forming ideal gas (2008)
Charbonneau, P., Das, C., Frenkel, D.
We conduct a numerical study of the dynamical behavior of a system of three-dimensional “crosses,” particles that consist of three mutually perpendicular line segments of length sigma rigidly...
Liquid-vapor transition driven by bond disorder (2008)
We report grand-canonical Monte Carlo simulations of an equimolar mixture of hard colloids coated with long polymers that have a complementary functionalization. Such systems have the potential to...
Fomin, Y.D., Gribova, N.V., Ryzhov, V.N., Stishov, S.M., Frenkel, D.
We report a computer-simulation study of the equilibrium phase diagram of a three-dimensional system of particles with a repulsive-step potential. Using free-energy calculations, we have determined...
Dispersion of charged tracers in charged porous media (2008)
Rotenberg, B., Pagonabarraga, I., Frenkel, D.
We report a lattice-Boltzmann scheme to compute the dispersion of charged tracers in charged porous media under the combined effect of advection, diffusion and electro-migration. To this end, we...
Coluzza, I., Simone, A. De, Fraternali, F., Frenkel, D.
The biological function of chaperone complexes is to assist the folding of non-native proteins. The widely studied GroEL chaperonin is a double-barreled complex that can trap non-native proteins in...
State-of-the-art models for the phase diagram of carbon and diamond nucleation (2008)
Ghiringhelli, L.M., Valeriani, C., Los, J.H., Meijer, E.J., Fasolino, A., Frenkel, D.
We review recent developments in the modelling of the phase diagram and the kinetics of crystallization of carbon. In particular, we show that a particular class of bond-order potentials (the...
co-promotor: Dr. R. van Dantzig (2007)
Lennard-jones Systems, Jeroen M. Voogd, Jeroen Marco Voogd, Commissie Prof, D. Frenkel, Prof Dr. M. Livny
Computational studies of two-dimensional Lennard-Jones systems ACADEMISCH PROEFSCHRIFT ter verkrijging van de graad van doctor aan de Universiteit van Amsterdam, op gezag van de Rector Magnificus...
Harvesting graphics power for MD simulations (2007)
Van Meel, J. A., Arnold, A., Frenkel, D., Zwart, S. F. Portegies, Belleman, R. G.
We discuss an implementation of molecular dynamics (MD) simulations on a graphic processing unit (GPU) in the NVIDIA CUDA language. We tested our code on a modern GPU, the NVIDIA GeForce 8800 GTX....
Protein shape and crowding drive domain formation and curvature in biological membranes (2007)
Frese, R.N., Pàmies, J.C., Olsen, J.D., Bahatyrova, S., Aartsma, T.J., ...
Folding, curvature and domain formation are characteristics of many biological membranes. Yet the mechanisms that drive both curvature and the formation of specialized domains enriched in particular...
Unexpected relaxation dynamics of a self-avoiding polymer in cylindrical confinement (2007)
Arnold, A., Bozorgui, B., Frenkel, D., Jun, S.
We report extensive simulations of the relaxation dynamics of a self-avoiding polymer confined inside a cylindrical pore. In particular, we concentrate on examining how confinement influences the...
Gas-solid coexistence of adhesive spheres (2007)
In this note we investigate using basic free energy considerations the location of the gas-liquid critical point with respect to solidification for narrow attractive interactions down to the Baxter...
Valeriani, C., Allen, R.J., Morelli, M.J., Frenkel, D., Wolde, P.R. Ten
We present a method for computing stationary distributions for activated processes in equilibrium and nonequilibrium systems using forward flux sampling. In this method, the stationary distributions...
Sanz, E., Valeriani, C., Frenkel, D., Dijkstra, M.
We report a numerical study of the rate of crystal nucleation in a binary suspension of oppositely charged colloids. Two different crystal structures compete in the thermodynamic conditions under...
Lattice-based Monte Carlo method for telechelic chain molecules (2007)
We present a Monte Carlo (MC) scheme that makes it possible to perform efficient simulations of dense systems of self-avoiding polymers on a lattice.We show that the method is particularly useful to...
Local Structure of Liquid Carbon Controls Diamond Nucleation (2007)
Ghiringhelli, L.M., Valeriani, C., Meijer, E.J., Frenkel, D.
Diamonds melt at temperatures above 4000 K. There are no measurements of the steady-state rate of the reverse process, i.e., diamond nucleation from the melt, because experiments are difficult at...
Monte Carlo Study of Substrate-Induced Folding and Refolding of Lattice Proteins (2007)
Many proteins can switch from one conformation to another under the influence of an external driving force, such as the binding to a specific substrate. Using a simple lattice model we show that it...
Simple off-lattice model to study the folding and aggregation of peptides (2007)
We present a numerical study of a new protein model. This off-lattice model takes into account both the hydrogen bonds and the amino-acid interactions. It reproduces the folding of a small protein...
A finite-cluster phase in ¿ -DNA-coated colloids (2007)
Schmatko, T., Bozorgui, B., Geerts, N., Frenkel, D., Eiser, E., Poon, W.C.K.
Local Structure of Liquid Carbon Controls Diamond Nucleation (2007)
Ghiringhelli, L.M., Valeriani, C., Meijer, E.J., Frenkel, D.
A finite-cluster phase in ¿ -DNA-coated colloids (2007)
Schmatko, T., Bozorgui, B., Geerts, N., Frenkel, D., Eiser, E., Poon, W.C.K.
Local Structure of Liquid Carbon Controls Diamond Nucleation (2007)
Ghiringhelli, L.M., Valeriani, C., Meijer, E.J., Frenkel, D.
A finite-cluster phase in lambda-DNA-coated colloids (2007)
Schmatko, T., Bozorgui, B., Geerts, N., Frenkel, D., Eiser, E., Poon, W.C.K.
Application of the Optimized Baxter Model to the hard-core attractive Yukawa system (2006)
Prinsen, P., Pamies, J.C., Odijk, Th., Frenkel, D.
We perform Monte Carlo simulations on the hard-core attractive Yukawa system to test the Optimized Baxter Model that was introduced in [P.Prinsen and T. Odijk, J. Chem. Phys. 121, p.6525 (2004)] to...
Simulating rare events in equilibrium or nonequilibrium stochastic systems (2006)
Allen, R.J., Frenkel, D., Wolde, P.R. Ten
We present three algorithms for calculating rate constants and sampling transition paths for rare events in simulations with stochastic dynamics. The methods do not require a priori knowledge of the...
Forward flux sampling-type schemes for simulating rare events: Efficiency analysis (2006)
Allen, R.J., Frenkel, D., Wolde, P.R. Ten
We analyze the efficiency of several simulation methods which we have recently proposed for calculating rate constants for rare events in stochastic dynamical systems in or out of equilibrium. We...
Lattice-Boltzmann simulation of the sedimentation of charged disks (2006)
Capuani, F., Pagonabarraga, I., Frenkel, D.
We report a series of lattice-Boltzmann simulations of the sedimentation velocity of charged disks. In these simulations, we explicitly account for the hydrodynamic and electrostatic forces on disks...
Translocation Boost Protein-Folding Efficiency of Double-Barreled Chaperonins (2006)
Incorrect folding of proteins in living cells may lead to malfunctioning of the cell machinery. To prevent such cellular disasters from happening, all cells contain molecular chaperones that assist...
Designing ordered DNA-linked nanoparticle assemblies (2006)
Lukatsky, D.B., Mulder, B.M., Frenkel, D.
We present a model study of a multi-component system that can form low-symmetry ordered phases, even though all pair interactions between the constituent particles are spherically symmetric. Using...
The rate of crystal nucleation of colloids and globular proteins can be enhanced by critical density fluctuations. It has been argued that a closely related phenomenon influences the rate of...
Modeling flexible amphiphilic bilayers: A solvent-free off-lattice Monte Carlo study (2005)
We present a simple, implicit-solvent model for fluid bilayer membranes. The model was designed to reproduce the elastic properties of real bilayer membranes. For this model, we observed the...
Novel Monte Carlo scheme for systems with short-ranged interactions (2005)
Boulougouris, G.C., Frenkel, D.
We propose a Monte Carlo (MC) sampling algorithm to simulate systems of particles interacting via very short-ranged discontinuous potentials. Such models are often used to describe protein solutions...
Rate of homogeneous crystal nucleation in molten NaCl (2005)
Valeriani, C., Sanz, E., Frenkel, D.
We report a numerical simulation of the rate of crystal nucleation of sodium chloride from its melt at moderate supercooling. In this regime nucleation is too slow to be studied with "brute force"...
Using a simple mean-field model, we analyze the surface and bulk dissolution properties of DNA-linked nanoparticle assemblies. We find that the dissolution temperature and the sharpness of the...
Pore nucleation in mechanically stretched bilayer membranes (2005)
We report a computer-simulation study of the free-energy barrier for the nucleation of pores in the bilayer membrane under constant stretching lateral pressure. We find that incipient pores are...
Nucleation in suspensions of anisotropic colloids (2005)
We report Monte Carlo studies of liquid crystal nucleation in two types of anisotropic colloidal systems: hard rods and hard ellipsoids. In both cases we find that nucleation pathways differ strongly...
Mesoscopic lattice modeling of electrokinetic phenomena (2005)
Pagonabarraga, I., Capuani, F., Frenkel, D.
The development of models for electrolytes is challenging due to the long-range nature of electric interactions. We propose a novel implementation of a lattice Boltzmann model that solves a number of...
Monte Carlo Sampling of a Markov Web (2005)
Boulougouris, G.C., Frenkel, D.
The efficiency of Markov-Chain Monte Carlo simulations can be enhanced by exploiting information about trial moves that would normally be rejected. The original presentation of this approach was...
Liquid carbon: structure near the freezing line (2005)
Ghiringhelli, L.M., Los, J.H., Meijer, E.J., Fasolino, A., Frenkel, D.
We present a detailed analysis of the structure of liquid carbon near the freezing line. The results are obtained by molecular simulation using a recently developed state-of-the-art bond order...
Force barriers for membrane tube formation (2005)
Koster, G., Cacciuto, A., Derényi, I., Frenkel, D., Dogterom, M.
We used optical tweezers to measure the force-extension curve for the formation of tubes from giant vesicles. We show that a significant force barrier exists for the formation of tubes, which...
Simulation of colloidal crystallization on finite structured templates (2005)
We present a numerical study of colloidal crystal growth on finite templates. Specifically, we consider planar, crystalline templates with the structure of the 100, 110, and 100 faces of a fcc...
Oriented primary crystal nucleation in lamellar diblock copolymer systems (2005)
We report a numerical study of the primary crystal nucleation of diblock copolymers in a lamellar phase. Only one of two polymer blocks is crystallizable; the other is maintained in a glassy state....
Monte Carlo study of hard pentagons (2005)
Schilling, T., Pronk, S., Mulder, B., Frenkel, D.
How does a liquid freeze if the geometry of its particles conflicts with the symmetry of the crystal it should naturally form? We study this question in the simplest model system of particles...
Structural arrest in an ideal gas (2005)
Ketel, W. Van, Das, C., Frenkel, D.
We report a molecular dynamics study of a simple model system that has the static properties of an ideal gas, yet exhibits nontrivial "glassy" dynamics behavior at high densities. The constituent...
Modeling the phase diagram of carbon (2005)
Ghiringhelli, L.M., Los, J.H., Meijer, E.J., Fasolino, A., Frenkel, D.
We determined the phase diagram involving diamond, graphite, and liquid carbon using a recently developed semiempirical potential. Using accurate free-energy calculations, we computed the solid-solid...
Stresses inside critical nuclei (2005)
The usual derivation of classical nucleation theory is inappropriate for crystal nucleation. In particular, it leads to a seriously flawed estimate of the pressure inside a critical nucleus. This has...
Length, protein–protein interactions, and complexity (2005)
Tan, T., Frenkel, D., Gupta, V., Deem, M.W.
The evolutionary reason for the increase in gene length from archaea to prokaryotes to eukaryotes observed in large-scale genome sequencing efforts has been unclear. We propose here that the...
Liquid Carbon: Structure near the Freezing Line (2005)
Ghiringhelli, L.M., Los, J.H., Meijer, E.J., Fasolino, A., Frenkel, D.
Force Barriers for Membrane Tube Formation (2005)
Koster, G., Cacciuto, A., Derenyi, I., Frenkel, D., Dogterom, M.
Modeling the Phase Diagram of Carbon (2005)
Ghiringhelli, L.M., Los, J.H., Meijer, E.J., Fasolino, A., Frenkel, D.
Phase diagram of the adhesive hard sphere fluid (2004)
The phase behavior of the Baxter adhesive hard sphere fluid has been determined using specialized Monte Carlo simulations. We give a detailed account of the techniques used and present data for the...
Homogeneous nucleation under shear (2004)
Blaak, R., Auer, S., Frenkel, D., Lowen, H.
We study the effect of shear flow on homogeneous crystal nucleation, using Brownian dynamics simulations in combination with an umbrella samplinglike technique. The symmetry breaking due to shear...
Discrete solution of the electrokinetic equations (2004)
Capuani, F., Pagonabarraga, I., Frenkel, D.
We present a robust scheme for solving the electrokinetic equations. This goal is achieved by combining the lattice-Boltzmann method with a discrete solution of the convection-diffusion equation for...
High pressure diamond-like liquid carbon (2004)
Ghiringhelli, L.M., Los, J.H., Meijer, E.J., Fasolino, A., Frenkel, D.
Free Energy and Structure of Dislocation Cores in Two-dimensional Crystals (2004)
The nature of the melting transition in two dimensions is critically dependent on the core energy of dislocations. In this paper, we report calculations of the core free energy and the core size of...
Cubatic phase for tetrapods (2004)
Blaak, R., Mulder, B.M., Frenkel, D.
We investigate the phase behavior of tetrapods, hard nonconvex bodies formed by four rods connected under tetrahedral angles. We predict that, depending on the relative lengths of the rods these...
Designing specificity of protein-substrate interactions (2004)
One of the key properties of biological molecules is that they can bind strongly to certain substrates yet interact only weakly with the very large number of other molecules that they encounter....
Phase behavior and selectivity of DNA-linked nanoparticle assemblies (2004)
We propose a model that can account for the experimentally observed phase behavior of DNA-nanoparticle assemblies [R. Jin et al., J. Am. Chem. Soc. 125, 1643 (2003); T. A. Taton et al., Science 289,...
Self-poisoning of crystal nuclei in hard-rod liquids (2004)
We report a Monte Carlo study of the pathway for crystal nucleation in a fluid of hard, colloidal rods. In the earliest stages of nucleation, a lamellar crystallite forms. Subsequent thickening of...
Multiple histogram method and static Monte Carlo sampling (2004)
We describe an approach to use multiple-histogram methods in combination with static, biased Monte Carlo simulations. To illustrate this, we computed the force-extension curve of an athermal polymer...
Numerical prediction of absolute crystallization rates in hard-sphere colloids (2004)
Special computational techniques are required to compute absolute crystal nucleation rates of colloidal suspensions. Using crystal nucleation of hard-sphere colloids as an example, we describe in...
Cubatic phase for tetrapods (2004)
Blaak, R., Mulder, B.M., Frenkel, D.
We investigate the phase behavior of tetrapods, hard nonconvex bodies formed by four rods connected under tetrahedral angles. We predict that, depending on the relative lengths of the rods these...
Simulation study of intra- and intermicellar ordering in triblock-copolymer systems (2004)
Wijmans, C.M., Eiser, E., Frenkel, D.
We report a numerical study of the structure and phase behavior of a model for a triblock-copolymer solution. The aim of this study is to investigate the nature of the dense micellar phase that can...
Large effect of polydispersity on defect concentrations in colloidal crystals (2004)
We compute the equilibrium concentration of stacking faults and point defects in polydisperse hard-sphere crystals. We find that, while the concentration of stacking faults remains similar to that of...
Discrete solution of the electrokinetic equations (2004)
Capuani, F., Pagonabarraga, I., Frenkel, D.
We present a robust scheme for solving the electrokinetic equations. This goal is achieved by combining the lattice-Boltzmann method with a discrete solution of the convection-diffusion equation for...
Phase diagram of the adhesive hard sphere fluid (2004)
The phase behavior of the Baxter adhesive hard sphere fluid has been determined using specialized Monte Carlo simulations. We give a detailed account of the techniques used and present data for the...
Onset of heterogeneous crystal nucleation in colloidal suspensions (2004)
Cacciuto, A., Auer, S., Frenkel, D.
The addition of small 'seed' particles to a supersaturated solution can greatly increase the rate at which crystals nucleate. This process is understood, at least qualitatively, when the seed has the...
Free energy and structure of dislocation cores in two-dimensional crystals (2004)
The nature of the melting transition in two dimensions is critically dependent on the core energy of dislocations. In this paper, we report calculations of the core free energy and the core size of...
This review discusses the recent progress that has been made in the application of computer simulations to study crystal nucleation in colloidal systems. We discuss the concept and the numerical...
Crystal nucleation of colloidal suspensions under shear (2004)
Blaak, R., Auer, S., Frenkel, D., Löwen, H.
We use Brownian dynamics simulations in combination with the umbrella sampling technique to study the effect of shear flow on homogeneous crystal nucleation. We find that a homogeneous shear rate...
High-pressure diamondlike liquid carbon (2004)
Ghiringhelli, L.M., Los, J.H., Meijer, E.J., Fasolino, A., Frenkel, D.
We report density-functional based molecular-dynamics simulations, which show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with local threefold...
Reuter, K., Frenkel, D., Scheffler, M.
The turnover frequency of the catalytic oxidation of CO at RuO2(110) was calculated as a function of temperature and partial pressures using ab initio statistical mechanics. The underlying energetics...
Breakdown of classical nucleation theory near isostructural phase transitions (2004)
Cacciuto, A., Auer, S., Frenkel, D.
We report simulations of crystal nucleation in binary mixtures of hard spherical colloids with a size ratio of 1:10. The stable crystal phase of this system can be either dense or expanded. We find...
Melting of polydisperse hard disks (2004)
The melting of a polydisperse hard-disk system is investigated by Monte Carlo simulations in the semigrand canonical ensemble. This is done in the context of possible continuous melting by a...
Designing specificity of protein-substrate interactions (2004)
One of the key properties of biological molecules is that they can bind strongly to certain substrates yet interact only weakly with the very large number of other molecules that they encounter....
Multiple stalk formation as a pathway of defect-induced membrane fusion (2004)
We propose that the first stage of membrane fusion need not be the formation of a single stalk. Instead, we consider a scenario for defect-induced membrane fusion that proceeds cooperatively via...
Self-poisoning of crystal nuclei in hard-rod liquids (2004)
We report on a Monte Carlo study of the pathway for crystal nucleation in a fluid of short, hard, colloidal rods. In the earliest stages of nucleation, a single-layered lamellar crystallite forms....
Homogeneous nucleation of colloidal melts under the influence of shearing fields (2004)
Blaak, R., Auer, S., Frenkel, D., Löwen, H.
We study the effect of shear flow on homogeneous crystal nucleation, using Brownian dynamics simulations in combination with an umbrella sampling-like technique. The symmetry breaking due to shear...
Simulating colloids with Baxter's adhesive hard sphere model (2004)
The structure of the Baxter adhesive hard sphere fluid is examined using computer simulation. The radial distribution function (which exhibits unusual discontinuities due to the particle adhesion)...
Speed-up of Monte Carlo simulations by sampling of rejected states (2004)
The Markov chain Monte Carlo method is an important tool to estimate the average properties of systems with a very large number of accessible states. This technique is used extensively in fields...
Calculation of the melting point of NaCl by molecular simulation (2003)
Anwar, J., Noro, M.G., Frenkel, D.
We report a numerical calculation of the melting point of NaCl. The solid–liquid transition was located by determining the point where the chemical potentials of the solid and liquid phases...
Free energy barrier to melting of single-chain polymer crystallite (2003)
Hu, W., Frenkel, D., Mathot, V.B.F.
We report Monte Carlo simulations of the melting of a single-polymer crystallite. We find that, unlike most atomic and molecular crystals, such crystallites can be heated appreciably above their...
Phase transitions of bulk statistical copolymers studied by dynamic Monte Carlo simulations (2003)
Hu, W., Mathot, V.B.F., Frenkel, D.
We report a numerical study of crystallization and melting in bulk statistical homogeneous (random), homogeneous (slightly alternating), and heterogeneous (produced in a batch reaction) copolymers...
Intramolecular nucleation model for polymer crystallization (2003)
Hu, W., Frenkel, D., Mathot, V.B.F.
We report a numerical study of the free energy barrier for crystallization and melting of a single homopolymer chain. The simulations show that the free energy barrier separating the crystalline and...
Auer, S., Poon, W.C.K., Frenkel, D.
Polymethylmethacrylate (PMMA) colloids sterically stabilized by a layer of chemically grafted poly-12-hydroxystearic (PHSA) are widely used in experiments as model hard spheres. However, due to the...
Velocity fluctuations and dispersion in a simple porous medium (2003)
Capuani, F., Frenkel, D., Lowe, C.P.
We model a fluid-filled disordered porous medium by a lattice-Boltzmann system with randomly broken links. The broken links exert a friction on the fluid without excluding volume. Such a model...
Designing refoldable model molecules (2003)
Coluzza, I., Muller, H.G., Frenkel, D.
We report a numerical study of the design of lattice heteropolymers that can refold when the properties of only a few monomers are changed. If we assume that the effect of an external agent on a...
Competition of percolation and phase separation in a fluid of adhesive hard spheres (2003)
Using a combination of Monte Carlo techniques, we locate the liquid-vapor critical point of adhesive hard spheres. We find that the critical point lies deep inside the gel region of the phase...
Continuous freezing in three dimensions (2003)
We analyze the freezing transition in a system of hard particles with a very long-ranged repulsion. The long-range repulsion makes first-order freezing transitions continuous, but leaves the initial...
Line tension controls wall-induced crystal nucleation in hard-sphere colloids (2003)
We report on a numerical study of the effect of a smooth, hard wall on the crystallization of hard-sphere colloids. We find that the presence of the wall drastically lowers the barrier for crystal...
Large difference in the elastic properties of fcc and hcp hard-sphere crystals (2003)
We report a numerical calculation of the elastic constants of the fcc and hcp crystal phases of monodisperse hard-sphere colloids. Surprisingly, some of these elastic constants are very different (up...
Dynamic pruned-enriched Rosenbluth method (2003)
Combe, N., Vlugt, T.J.H., Wolde, P.R. Ten, Frenkel, D.
Recently, Grassberger [1997, Phys. Rev. E, 56, 3682] has presented a new algorithm ('PERM') for simulating flexible polymer chains. This algorithm has been shown to have a good efficiency and has...
Phase behavior of a lattice protein model (2003)
We present a numerical simulation of the phase behavior of a simple model for a protein solution. We find that this system can occur in three phases, namely a dilute liquid, a dense liquid and a...
Numerical calculation of the melting phase diagram of low molecular-weight polyethylene (2003)
Using thermodynamic integration, we calculate free energies of the melt and the crystalline phases of a model system of C198H398 with a realistic all-atom potential. We use the Gibbs–Duhem...
We present a systematic numerical study of the phase behavior of square-well fluids with a "patchy" short-ranged attraction. In particular, we study the effect of the size and number of attractive...
Hu, W., Frenkel, D., Mathot, V.B.F.
We report Monte Carlo simulations of a lattice-polymer model that can account for both polymer crystallization and liquid–liquid demixing in solutions of semiflexible homopolymers. In our model,...
Solid–liquid interfacial free energy of small colloidal hard-sphere crystals (2003)
Cacciuto, A., Auer, S., Frenkel, D.
Using free-energy calculations on small crystalline clusters, we estimate the free-energy density γSL for the solid–liquid equimolar interface of a system of hard-sphere colloids. By studying...
Computer simulation of the phase behavior of a model membrane protein: Annexin V (2002)
Bates, M.A., Noro, M.G., Frenkel, D.
The bulk thermodynamic properties of membrane proteins originate from a complex combination of molecular interactions. We propose a simple model based on the pair interactions between a model...
Modeling the phase behavior of the membrane binding protein Annexin V (2002)
Noro, M.G., Bates, M.A., Brisson, A., Frenkel, D.
The bulk thermodynamic properties of proteins originate from a varied and complex combination of interactions. We propose a simple model for the formation of ordered two-dimensional aggregates based...
Playing tricks with designer "atoms" (2002)
Macromolecules or colloids in solution can serve as large-scale models for atoms and simple molecules. But as Frenkel explains in his Perspective, this is not all. Colloidal suspensions can also form...
Density functional approach to helium at finite temperature (2002)
We report an application of the general formalism of density functional theory (DFT) for quantum fluids at finite temperature to the case of helium. Using this approach, we compute the liquid-vapour...
Crystallization of weakly charged colloidal spheres: a numerical study (2002)
We report a numerical study of crystal nucleation in a system of weakly charged colloids. The interaction between the colloids is approximated by a repulsive hard-core Yukawa potential. We studied...
These lectures illustrate some of the concepts of soft-condensed matter physics, taking examples from colloid physics. Many of the theoretical concepts will be illustrated with the results of...
Smectic filaments in colloidal suspensions of rods (2002)
In supersaturated isotropic mixtures of hard rods, smectic filaments have recently been observed. We propose a model for formation and growth of these filaments similar to the Hoffman-Lauritzen model...
Understanding molecular simulation: from algorithms to applications (2002)
Second and revised edition Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer...
Dissipative particle dynamics for interacting systems (2001)
Pagonabarraga, I., Frenkel, D.
We introduce a dissipative particle dynamics scheme for the dynamics of non-ideal fluids. Given a free-energy density that determines the thermodynamics of the system, we derive consistent...
Response to "Rotational velocity autocorrelation function of interacting Brownian particles" (2001)
Lowe, C.P., Hagen, M. H. J., Frenkel, D.
Comment on "Response to ‘Rotational velocity autocorrelation function of interacting Brownian particles’", Referred to by: Physica A: Statistical Mechanics and its Applications, Volume 297,...
Point defects in hard-sphere crystals (2001)
We report numerical calculations of the concentration of interstitials in hard-sphere crystals. We find that in a three-dimensional fcc hard-sphere crystal at the melting point, the concentration of...
Phase behavior of a simple model for membrane proteins (2001)
We report a numerical simulation of the phase diagram of a simple model for membrane proteins constrained to move in a plane. In analogy with the corresponding three-dimensional models, the...
Dissipative particle dynamics for interacting systems (2001)
Pagonabarraga, I., Frenkel, D.
We introduce a dissipative particle dynamics scheme for the dynamics of nonideal fluids. Given a free-energy density that determines the thermodynamics of the system, we derive consistent...
Lattice-Boltzmann method for the simulation of transport phenomena in charged colloids (2001)
We present a simulation scheme based on the lattice-Boltzmann method to simulate the dynamics of charged colloids in an electrolyte. In our model we describe the electrostatics on the level of a...
Dogic, Z., Frenkel, D., Fraden, S.
There is increasing evidence that entropy can induce microphase separation in binary fluid mixtures interacting through hard particle potentials. One such phase consists of alternating two...
Perspective on "The effect of shape on the interaction of colloidal particles" (2000)
Onsager's paper on the effect of shape on the interaction of colloidal particles is seminal in many ways. I shall focus on two aspects: it is (to my knowledge) the earliest classical density...
Kubo's paper on linear-response theory provided a unified language to describe a wide variety of transport phenomena, both quantum and classical, in a suitable "microscopic" language. The paper has...
Phase behavior of two-dimensional hard rod fluids (2000)
Monte Carlo simulations are used to study two-dimensional hard rod fluids consisting of spherocylinders confined to lie in a plane. The phase behavior is mapped out as a function of the aspect ratio...
The effect of temperature jumps during polymer crystallization (2000)
Temperature changes during the growth of lamellar polymer crystals give rise to steps on the surface of the crystals. It has recently been suggested that these steps could provide important insights...
Dogic, Z., Frenkel, D., Fraden, S.
There is increasing evidence that entropy can induce microphase separation in binary fluid mixtures interacting through hard particle potentials. One such phase consists of alternating...
Phase behavior of model mixtures of colloidal disks and polymers (2000)
The phase behavior of model colloidal systems containing platelets and polymer is investigated using computer simulation and perturbation theory. For polymer coils with a diameter σP larger...
Finite-size corrections to the free energies of crystalline solids (2000)
Polson, J.M., Trizac, E., Pronk, S., Frenkel, D.
We analyze the finite-size corrections to the free energy of crystals with a fixed center of mass. When we explicitly correct for the leading (ln N/N) corrections, the remaining free energy is found...
Extended corresponding-states behavior for particles with variable range attractions (2000)
We propose an extension of the law of corresponding states that can be applied to systems—such as colloidal suspensions—that have widely different ranges of attractive interactions. We argue that...
The role of long-range forces in the phase behavior of colloids and proteins (1999)
Noro, M. G., Kern, N., Frenkel, D.
The phase behavior of colloid-polymer mixtures, and of solutions of globular proteins, is often interpreted in terms of a simple model of hard spheres with short-ranged attraction. While such a model...
Finite-size corrections to the free energy of crystalline solids (1999)
Polson, J. M., Trizac, E., Pronk, S., Frenkel, D.
We analyse the finite-size corrections to the free energy of crystals with a fixed center of mass. When we explicitly correct for the leading ($\ln N/N$) corrections, the remaining free energy is...
Recoil Growth Algorithm for Chain Molecules with continuous interactions. (1999)
Consta, S., Vlugt, T.J.H., Wichers Hoeth, J., Smit, B., Frenkel, D.
Kinetic Monte Carlo simulations of the growth of polymer crystals (1999)
Based upon kinetic Monte Carlo simulations of crystallization in a simple polymer model we present a new picture of the mechanism by which the thickness of lamellar polymer crystals is constrained to...
Wolde, P.R. Ten, Ruiz-Montero, M.J., Frenkel, D.
We report a computer-simulation study of the absolute rate of homogeneous gas–liquid nucleation in a Lennard-Jones system. The height of the barrier has been computed using umbrella sampling,...
Recoil growth: An efficient simulation method for multi-polymer systems (1999)
Consta, S., Wilding, N.B., Frenkel, D., Alexandrowicz, Z.
We present a new Monte Carlo scheme for the efficient simulation of multi-polymer systems. The method permits chains to be inserted into the system using a biased growth technique. The growth...
Can stacking faults in hard-sphere crystals anneal out spontaneously? (1999)
We estimate the rate at which randomly stacked hard-sphere crystals transform into the thermodynamically stable face-centered cubic phase. As an input for this estimate we need both the free-energy...
Optimal packing of polydisperse hard-sphere fluids (1999)
Zhang, J., Blaak, R., Trizac, E., Cuesta, J.A., Frenkel, D.
We consider the effect of intermolecular interactions on the optimal size-distribution of N hard spheres that occupy a fixed total volume. When we minimize the free-energy of this system, within the...
Nematic–isotropic transition in polydisperse systems of infinitely thin hard platelets (1999)
We study the phase behavior of model colloidal systems composed of infinitely thin hard platelets, with polydispersity in the size of the particles. Semi-grand Gibbs ensemble simulations are used to...
The mechanism of thickness selection in the Sadler-Gilmer model of polymer crystallization (1999)
Recent work on the mechanism of polymer crystallization has led to a proposal for the mechanism of thickness selection which differs from those proposed by the surface nucleation theory of Lauritzen...
Numerical prediction of the melting curve of n-octane (1999)
We compute the melting curve of n-octane using Molecular Dynamics simulations with a realistic all-atom molecular model. Thermodynamic integration methods are used to calculate the free energy of the...
Do cylinders exhibit a cubatic phase? (1999)
Blaak, R., Frenkel, D., Mulder, B.M.
We investigate the possibility that freely rotating cylinders with an aspect ratio L/D = 0.9 exhibit a cubatic phase similar to the one found for a system of cut spheres. We present theoretical...
Entropy-driven phase transitions (1999)
Increase in visible order can be associated with an increase in microscopic disorder. This phenomenon leads to many counter-intuitive phenomena such as entropy driven crystallization and phase...
Rotational diffusion in dense suspensions (1999)
Hagen, M. H. J., Frenkel, D., Lowe, C.P.
We have computed the rotational diffusion coefficient for a suspension of hard spheres. We find excellent agreement with experimental results over a density range up to, and including, the colloidal...
Homogeneous nucleation and the Ostwald step rule (1999)
We compare the pathways for homogeneous nucleation in a number of different systems. In most cases, the simulations show that the nucleation pathways are markedly different from what is assumed in...
Enhanced protein crystallization around the metastable critical point (1999)
We report on a computer-simulation study of homogeneous crystal nucleation in a model for globular proteins. We find that the presence of a metastable vapour-liquid critical point drastically changes...
Short-time dynamics of colloidal suspensions in confined geometries (1999)
Pagonabarraga, I., Hagen, M. H. J., Lowe, C.P., Frenkel, D.
We analyze the short-time dynamical behavior of a colloidal suspension in a confined geometry. We analyze the relevant dynamical response of the solvent, and derive the temporal behavior of the...
Influence of vacancies on the melting transition of hard disks in two dimensions (1999)
We present the results of molecular dynamics simulations of two-dimensional (2D) hard disk systems in the vicinity of melting. The simulations are used to calculate the elastic constants, which can...
Chain formation in homogeneous gas–liquid nucleation of polar fluids (1999)
Wolde, P.R. Ten, Oxtoby, D.W., Frenkel, D.
We report a computer-simulation study of homogeneous gas–liquid nucleation in a model for strongly polar fluids. We find that the nucleation process is initiated by chain-like clusters. As the...
The role of long-range forces in the phase behavior of colloids and proteins (1999)
Noro, M.G., Kern, N., Frenkel, D.
phase behavior of colloid-polymer mixtures, and of solutions of globular proteins, is often interpreted in terms of a simple model of hard spheres with short-ranged attraction. While such a model...
Recoil growth algorithm for chain molecules with continuous interactions (1999)
Consta, S., Vugt, Th.J.H., Wichers Hoeth, J., Smit, B., Frenkel, D.
The recoil growth (RG) scheme is a dynamic Monte Carlo algorithm that has been suggested as an improvement over the configurational bias Monte Carlo (CBMC) method (Consta, S., Wilding, N. B.,...
Recoil growth: an efficient simulation method for multi-polymer systems (1998)
Consta, S., Wilding, N. B., Frenkel, D., Alexandrowicz, Z.
We present a new Monte Carlo scheme for the efficient simulation of multi-polymer systems. The method permits chains to be inserted into the system using a biased growth technique. The growth...
Non-Fickian diffusion in colloidal glasses (1998)
Hagen, M.H.J., Frenkel, D., Lowe, C.P.
We have studied numerically the decay of the self-dynamic structure factor (SDSF) for a small particle diffusing in a colloidal glass. We show that, in line with theoretical predictions, the...
Calculation of solid-fluid phase equilibria for systems of chain molecules (1998)
We study the first order solid-fluid phase transition of a system of semi-flexible Lennard-Jones chains using molecular dynamics simulations. Thermodynamic integration methods are used to calculate...
The effect of chain stiffness on the phase behaviour of isolated homopolymers (1998)
We have studied the thermodynamics of isolated homopolymer chains of varying stiffness using a lattice model. A complex phase behaviour is found; phases include chain-folded ‘‘crystalline’’...
Infinitely thin disks exhibit a first order nematic-columnar phase transition (1998)
We have investigated the phase behavior of a system of hard cylinders in the limit L/D→0. Simulations in this limit are possible because the model can be mapped onto a system of particles with...
Mechanism of thickness determination in polymer crystals (1998)
Based upon kinetic Monte Carlo simulations of crystallization in a simple polymer model we present a new picture of the mechanism by which the thickness of lamellar polymer crystals is constrained to...
Coil-globule transition in gas-liquid nucleation of polar fluids (1998)
Wolde, P.R. Ten, Oxtoby, D.W., Frenkel, D.
We report computer simulations of homogeneous gas-liquid nucleation in a model for strongly polar fluids. We find that, in the early stages of the nucleation process, chainlike clusters are formed....
Algebraic decay of velocity fluctuations near a wall (1998)
Pagonabarraga, I., Hagen, M. H. J., Lowe, C.P., Frenkel, D.
Computer simulations of the dynamics of a colloidal particle suspended in a fluid confined by an interface show that the asymptotic decay of the velocity correlation functions is algebraic. The...
Self-consistent dissipative particle dynamics algorithm (1998)
Pagonabarraga, I., Hagen, M. H. J., Frenkel, D.
We propose an implementation of dissipative particle dynamics that is free of the inconsistencies that plagued earlier algorithms. The present algorithm satisfies a form of microscopic reversibility....
Using isobaric semigrand Monte Carlo simulations, we have investigated the phase behavior of a model for polydisperse rodlike colloids. The system consists of hard spherocylinders in the limit of...
Computer simulation study of gas–liquid nucleation in a Lennard-Jones system (1998)
We report a computer-simulation study of homogeneous gas–liquid nucleation in a Lennard-Jones system. Using umbrella sampling, we compute the free energy of a cluster as a function of its size. A...
Numerical study of gas–liquid nucleation in partially miscible binary mixtures (1998)
We report a numerical study of homogeneous gas–liquid nucleation in a binary mixture. We study the size and the composition of the critical nucleus as a function of the composition and...
Crystallization of a polymer on a surface (1998)
We have studied the structure and free energy landscape of a semiflexible lattice polymer in the presence of the surface of a polymer crystal. At low temperatures coexistence of two-dimensional...
Isostructural solid - solid transitions in systems with a repulsive 'shoulder' potential (1997)
Using Monte Carlo simulations, we study the phase behaviour of systems with a short-ranged repulsive `shoulder' potential. In analogy to systems with a short-ranged attractive interaction, the...
Phase behavior of colloid plus polydisperse polymer mixtures (1997)
A suspension of colloidal particles and polydisperse polymer coils is modeled using the hard-sphere potential for the colloid and the Asakura-Oosawa model for the colloid-polymer interaction [S....
Algebraic decay of velocity fluctuations in a confined fluid (1997)
Hagen, M.H.J., Pagonabarraga, I., Lowe, C.P., Frenkel, D.
Computer simulations of a colloidal particle suspended in a fluid confined by rigid walls show that, at long times, the velocity correlation function decays with a negative algebraic tail. The...
Demixing in hard ellipsoid rod-plate mixtures (1997)
Camp, Ph.J., Allen, M.P., Bolhuis, P.G., Frenkel, D.
The phase behavior of fluid mixtures of hard uniaxial ellipsoids with elongations e and 1/e, and equal molecular volume, has been studied using constant-pressure Gibbs ensemble Monte Carlo...
Simulation of homogeneous crystal nucleation close to coexistence (1997)
Wolde, P.R. Ten, Ruiz-Montero, M.J., Frenkel, D.
We discuss a numerical scheme to study homogeneous crystal nucleation. Using this approach, it is possible to compute the height of the free energy barrier that separates the solid from the liquid...
Lowe, C.P., Roij, R. Van, Frenkel, D.
A Comment on the Letter by P. B. Sunil Kumar and Madan Rao, Phys. Rev. Lett. 77, 1067 (1996). The authors of the Letter offer a Reply.
Alavi, A., Parrinello, M., Frenkel, D.
The method of ab initio molecular dynamics, based on finite-temperature density-functional theory, is used to simulate laser heating of crystalline silicon. We found that a high concentration of...
We report Monte Carlo simulations of the nematic-smectic phase transition for a system of hard spherocylinders with infinite length-to-diameter ratio. A finite-size scaling analysis suggests that...
Deviations from Fick's law in Lorentz gases (1997)
We have calculated the self-dynamic structure factorF(k,t) for tagged particle motion in hopping Lorentz gases. We find evidence that, even at long times, the probability distribution function for...
Microscopic and mesoscopic simulation of entropic micelles (1997)
We present simulations of a purely athermal model for surfactant solutions. Using semi-grand-ensemble simulations, we determine the (excess) free energy of micelles as a function of the cluster size....
Numerical study of the phase behavior of rodlike colloids with attractive interactions (1997)
Bolhuis, P.G., Stroobants, A., Frenkel, D., Lekkerkerker, H.N.W.
We examine the influence of attractive interactions on the phase behavior of rodlike colloids. We model the rodlike particles by spherocylinders, for which the phase diagram, in the absence of...
Efficient schemes to compute diffusive barrier crossing rates (1997)
Ruiz-Montero, M.J., Frenkel, D., Brey, J.J.
The formulation of the classical barrier-crossing problem is reviewed in the context of numerical simulations, with the focus on barrier crossing problems where the reaction coordinate depends in a...
Tracing the phase boundaries of hard spherocylinders (1997)
We have mapped out the complete phase diagram of hard spherocylinders as a function of the shape anisotropy L/D. Special computational techniques were required to locate phase transitions in the...
The effect of nutrient diffusion and flow on coral morphology (1996)
Kaandorp, J.A., Lowe, C.P., Frenkel, D., Sloot, P.M.A.
We describe a method for modeling aggregation in a flowing fluid. In the model, aggregation proceeds by the accumulation of a "nutrient." The nutrient is modeled using a lattice Boltzmann model of...
Solid-solid and liquid-solid phase equilibria for the restricted primitive model (1996)
Smit, B., Esselink, K., Frenkel, D.
A Monte Carlo simulation study is made of the phase diagram of the restricted primitive model and of the solid-liquid and solid-solid phase coexistence curves in particular. At low temperatures,...
Hot electrons and the approach to metallic behavior in Kx(KCl)1-x (1996)
Silvestrelli, P.L., Alavi, A., Parrinello, M., Frenkel, D.
The approach to the metallic phase of molten Kx(KCl)1-x mixtures is studied using ab initio molecular dynamics based on finite-temperature density functional theory. The finite electronic temperature...
Response to "Comment on `Long-time tails in angular momentum correlations' " (1996)
Lowe, C.P., Frenkel, D., Masters, A.J.
Response to "Comment on `Long-time tails in angular momentum correlations' "[J. Chem. Phys. 104, 7363 (1996)]
Wolde, P.R. Ten, Ruiz-Montero, M.J., Frenkel, D.
We report a computer-simulation study of the rate of homogeneous crystal nucleation and the structure of crystal nuclei in a Lennard-Jones system at moderate undercooling. The height of the...
Phase separation in mixtures of a rodlike colloid and two or more rodlike polymers (1996)
A suspension of rodlike colloidal particles and rodlike liquid crystalline polymers is modelled as a mixture of thick (colloidal) and thin (polymeric) hard rods. Extensive immiscibility in the fluid...
Nonmetal-metal transition in metal–molten-salt solutions (1996)
Alavi, A., Parrinello, M., Frenkel, D.
The method of ab initio molecular dynamics, based on finite-temperature density-functional theory, is used to study the nonmetal-metal transition in two different metal–molten-salt solutions,...
Short-time dynamics of colloidal suspensions (1996)
We report numerical simulations of the velocity autocorrelation function (VACF) for tagged particle motion in a colloidal suspension. We find that the asymptotic decay follows the theoretical...
Effect of nutrient diffusion and flow on coral morphology (1996)
Kaandorp, J.A., Lowe, C.P., Frenkel, D., Sloot, P.M.A.
We describe a method for modeling aggregation in a flowing fluid. In the model, aggregation proceeds by the accumulation of a “nutrient.” The nutrient is modeled using a lattice Boltzmann model...
Ab initio molecular dynamics simulation of laser melting of silicon (1996)
Alavi, A., Parrinello, M., Frenkel, D.
The method of ab initio molecular dynamics, based on finite temperature density functional theory, is used to simulate laser heating of crystal silicon. We have found that a high concentration of...
Do hydrodynamic dispersion coefficients exist? (1996)
We have calculated dispersion coefficients for tracer particles in a fluid flowing through a porous medium consisting of randomly packed spheres. At high Péclet numbers, where the motion of the...
Simulating polymer liquid crystals (1996)
A model suitable for simulating lyotropic polymer liquid crystals (PLCs) is described. By varying the persistence length between infinity and 25, the effect of increasing flexibility on the nematic -...
Depletion effects in binary hard-sphere fluids (1996)
Biben, Th., Bladon, P., Frenkel, D.
We report a molecular dynamics computation of the entropic depletion force induced between two large spheres (colloidal particles) immersed in a fluid of small spheres. The effective pair potential...
Liquid-like behavior in colloidal crystals (1996)
Frenkel, D., Bladon, P., Bolhuis, P., Hagen, M.
The van der Waals approach to predict liquid-vapor coexistence, becomes exact in the limit of weak, long-ranged attractive forces. However, for shorter-ranged attractions, the liquid shrinks and...
Understanding molecular simulation : from algorithms to applications (1996)
This book explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular...
The super long-time decay of velocity fluctuations in a two-dimensional fluid (1995)
We have calculated the velocity autocorrelation function for a tracer particle in a model two-dimensional fluid. The fluid was represented by a lattice Boltzmann equation with imposed fluctuations....
Alavi, A., Parrinello, M., Frenkel, D.
First-principles molecular dynamics simulations were used to calculate the sound velocity of dense hydrogen, and the results were compared with extrapolations of experimental data that currently...
Non-Boltzmann behavior from the Boltzmann equation (1995)
Hagen, M.H.J., Lowe, C.P., Frenkel, D.
We compute the stress autocorrelation function in a two- and three-dimensional system by using the lattice-Boltzmann method. The algebraic long-time behavior ∼t-d/2 in the stress correlation...
Simulation study of the isotropic-to-nematic transitions of semiflexible polymers (1995)
We report computer simulations of a three-dimensional system of semiflexible polymers consisting of hard spherocylinders connected by joints of variable flexibility. In these simulations, we have...
Transverse interlayer order in lyotropic smectic liquid crystals (1995)
Roij, R. Van, Bolhuis, P., Mulder, B., Frenkel, D.
We present a theoretical and numerical study of the coupling of orientational and positional order in a smectic-A phase of hard rods. Our density functional analysis suggests a strong spatial...
Dislocation unbinding in dense two-dimensional crystals (1995)
Two-dimensional solids of particles with short-range attraction exhibit a solid-solid critical point. We report computer simulations that show that, near this point, the crystal becomes unstable to...
Numerical evidence for bcc ordering at the surface of a critical fcc nucleus (1995)
Wolde, P.R. Ten, Ruiz-Montero, M.J., Frenkel, D.
We report a computer-simulation study of the crystal nucleation barrier and the structure of crystal nuclei in a Lennard-Jones system at moderate supercooling. The stable structure of the...
Computer simulation of colloid-polymer mixtures (1995)
We present results of a computer simulation study of a simple model for a colloid dispersed in a dilute polymer solution. The study aims to investigate the role of entropy in such mixtures. We have...
Long-time tails in angular momentum correlations (1995)
Lowe, C.P., Frenkel, D., Masters, A.J.
We compare computer simulation results for the angular velocity autocorrelation function (AVACF) of a colloidal particle with theoretical predictions. We consider both spherical and nonspherical...
Evidence for entropy-driven demixing in hard-core fluids (1994)
We report the first observation, by computer simulation, of a purely entropic demixing transition in a three-dimensional binary hard-core mixture. This transition is observed in a mixture of large...
Prediction of an expanded-to-condensed transition in colloidal crystals (1994)
Monte Carlo simulations show that a system of hard, spherical particles with a short-ranged attractive interaction, can undergo a first-order transition from a dense to a more expanded solid phase...
Ab Initio molecular dynamics with excited electrons (1994)
Alavi, A., Kohanoff, J., Parrinello, M., Frenkel, D.
A method to do ab initio molecular dynamics suitable for metallic and electronically hot systems is described. It is based on a density functional which is costationary with the finite-temperature...
Numerical test of the generalized Flory and generalized Flory dimer theories (1994)
We report results of a numerical test of the generalized Flory and generalized Flory dimer theories. Using continuous space Rosenbluth sampling, we have tested the basic assumptions of these...
Simulating mesoscopic order (1994)
Simulations of ordering transitions in mesoscopic systems are, at present, mainly of fundamental interest. It is argued that such simulations are potentially important for the design of novel...
Colloids dispersed in polymer solutions. A computer simulation study (1994)
We report a computer-simulation study of a simple model for a colloid dispersed in a polymer solution. The simulations were performed using a computational scheme that allows simulation at constant...
The overlapping distribution method to compute chemical potentials of chain molecules (1994)
The chemical potential of continuously deformable chain molecules can be estimated by measuring the average Rosenbluth weight associated with the virtual insertion of a molecule. We show how to...
The simulation of entropic phase transitions (1994)
This paper reviews recent (numerical) progress in the understanding of entropic phase transitions in complex fluids. In particular, I discuss (liquid-)crystal formation and demixing in binary...
Computation challenges in complex liquids : Entropy-driven phase transitions (1994)
The numerical study of complex fluids offers a challenge to numerical simulation as the systems under consideration are too large to be treated by conventional atomistic models, yet too small to be...
Phase separation in binary hard-core mixtures (1994)
We report the observation of a purely entropic demixing transition in a three-dimensional binary hard-core mixture by computer simulations. This transition is observed in a lattice model of a binary...
Simulation study of a two-dimensional system of semiflexible polymers (1994)
We report computer simulations of a two-dimensional system of semiflexible polymers consisting of infinitesimally thin hard segments connected by joints of variable flexibility. As the density is...
Determination of phase diagrams for the hard-core attractive Yukawa system (1994)
The phase diagram of a system consisting of hard particles with an attractive Yukawa interaction is computed by Monte Carlo simulation. From the results of these simulations we can estimate that the...
Numerical study of the phase diagram of a mixture of spherical and rodlike colloids (1994)
Fluid–fluid phase separation in a simple model for a colloid dispersed in a solution of stiff rodlike polymers is studied by means of Gibbs ensemble Monte Carlo simulations. The fluid–solid...
Constant-pressure Monte Carlo simulations for lattice models (1994)
Mackie, A.D., Panagiotopoulos, A.Z., Frenkel, D., Kumar, S.K.
Computer simulations of lattice systems have not been performed under constant pressure conditions since a volume change move involving the addition or removal of a whole lattice layer has a low...
Isostructural solid-solid transition in crystalline systems with short-ranged interaction (1994)
Bolhuis, P., Hagen, M., Frenkel, D.
Monte Carlo simulations show that dense systems of spherical particles with a short-ranged attractive interaction can undego a first-order transition from a dense to a more expanded solid phase with...
Crystallization on a sphere (1993)
Sloot, P.M.A., Laak, A. Ter, Pandolfi, P., Dantzig, R. Van, Frenkel, D.
Confinement free energy of semiflexible polymers (1993)
Dijkstra, M., Frenkel, D., Lekkerkerker, H.N.W.
Using a novel scheme to compute the chemical potential of semiflexible polymers, we have measured the confinement free energy of a wormlike chain in a tube. We compare our result for the dependence...
Monte Carlo simulations of a two-dimensional hard dimer system (1993)
Wojciechowski, K.W., Branka, A., Frenkel, D.
Monte Carlo simulations of a system of two-dimensional hard, homonuclear dimers are reported. The equation-of-state, structural and orientational properties, and the free energy were computed for the...
The stability of the AB13 crystal in a binary hard sphere system (1993)
Eldridge, M.D., Madden, P.A., Frenkel, D.
A numerical study of the stability of the AB13 crystal structure in a mixture of dissimilar hard spheres is reported. This crystal structure has recently been observed by Bartlett and coworkers in...
Lattice-gas automata with attractive and repulsive interactions (1993)
Gerits, M., Ernst, M.H., Frenkel, D.
Particles interacting as square wells or square barriers of finite range r are modeled as a two-dimensional lattice gas, in the spirit of the liquid-gas model of Appert and Zalesky [Phys. Rev. Lett....
Velocity correlations in a one-dimensional lattice gas: Theory and simulations (1993)
Naitoh, T., Ernst, M.H., Frenkel, D.
In a one-dimensional fluid the macroscopic Navier-Stokes equations are no longer valid because of long-time tails and diverging transport coefficients. By performing computer simulations on a...
Entropy-driven formation of a superlattice in a hard-sphere binary mixture (1993)
Eldridge, M.D., Madden, P.A., Frenkel, D.
A mixture of two dissimilar species (A and B) may freeze to form a substitutionally ordered crystal, the structure of which can vary from a lattice with only a few atoms per unit cell to a complex...
Does C60 have a liquid phase? (1993)
Hagen, M.H.J., Meijer, E.J., Frenkel, D.
Above a substance's liquid–vapour critical point (i>Tc), the distinction between the liquid and vapour phases disappears. Below the triple point (T t), meanwhile (at which solid, liquid and vapour...
Free energy changes on freezing and melting ductile metals (1993)
Lynden-Bell, R.M., Duijneveldt, J.S. Van, Frenkel, D.
The variation in Landau free energy while melting platinum was investigated at a number of temperatures using computer simulation with a model potential. The technique used was to apply a biasing...
Eldridge, M.D., Madden, P.A., Frenkel, D.
The thermodynamic stability of the binary hard-sphere AB2 superlattice structure has been confirmed by means of computer simulations. This is consistent with the results of experimental studies of...
Configurational bias Monte Carlo: a new sampling scheme for flexible chains (1992)
We propose a novel approach that allows efficient numerical simulation of systems consisting of flexible chain molecules. The method is especially suitable for the numerical simulation of dense chain...
Unexpected length dependence of the solubility of chain molecules (1992)
We report numerical simulations of the chemical potential of a freely jointed chain molecule in a solvent of monomers, using a novel scheme to compute the chemical potential of arbritrary chain...
Anomalous diffusion in the nematic phase of thin disks (1992)
We report molecular-dynamics simulations of the anisotropic diffusion of infinitely thin platelets in the nematic phase. Our simulations are used to distinguish between the predictions of two...
Finite-size corrections to the chemical potential (1992)
Siepmann, J.I., McDonald, I.R., Frenkel, D.
The particle-insertion method of Widom (1963) has been widely used in numerical simulations for the purpose of calculating the excess chemical potential, mu ex. It is known, however, that values of...
Novel scheme to study structural and thermal properties of continuously deformable molecules (1992)
In this anicle we present a method for alculating the chemical potential of arbitrary chain molecules in a mmpuier simulation. The method is based on a generalization of Siepmann's method tor...
Direct simulation of phase equilibria of chain molecules (1992)
The authors show how to combine a novel Monte Carlo scheme to sample conformations of chain molecules with the Gibbs-ensemble method to simulate fluid-fluid phase coexistence. This approach allows...
Velocity autocorrelation function in a four-dimensional lattice gas (1992)
We report simulations of the velocity autocorrelation function (VACF) of a tagged particle in a four-dimensional lattice gas cellular automaton (LGCA). We observe a hydrodynamic tail in the VACF,...
Computer simulation study of free energy barriers in crystal nucleation (1992)
Duijneveldt, J.S. Van, Frenkel, D.
We show how relatively standard Monte Carlo techniques can be used to probe the free-energy barrier that separates the crystalline phase from the supercooled liquid. As an illustration, we apply our...
Phase separation in binary hard-core mixtures: An exact result (1992)
We prove the existence of a first-order, entropy-driven demixing transition in a simple lattice model for a hard-core mixture. The existence of this transition follows from the fact that this lattice...
A Comment on the Letter by S. K. Kumar, I. Szleiser, and A. Z. Panagiotopoulos Phys. Rev. Lett. 66, 2935 (1991).
Phase behavior of disklike hard-core mesogens (1992)
We report a computer-simulation study of a system of ‘‘hard cut spheres,’’ oblate particles that are obtained by slicing off the top and bottom caps of a sphere at a distance L/2 from the...
Elastic constants of hard and soft nematic liquid crystals (1992)
Tjipto-Margo, B., Evans, G.T., Allen, M.P., Frenkel, D.
The Frank elastic constants for a nematic liquid crystal have been calculated by computer simulations for a fluid of hard ellipsoids and by the Poniewierski-Stecki method for ellipsoids with and...
We have used a novel Monte Carlo method to compute the gyration radius Rg and the hydrodynamic radius RH of excluded-volume polymer chains. The hydrodynamic radius scales as Ng05s (N is the number of...
Grand-canonical simulations of solvated ideal fermions. Evidence for phase separation (1992)
A novel scheme to perform finite-temperature grand-canonical simulations of ideal fermions in arbitrary external potentials is introduced. This scheme is based on the evaluation of the...
Novel scheme to study structural and thermal properties of continuously deformable molecules. (1991)
Tagged particle diffusion in 3d lattice gas cellular automata (1991)
We report simulations of tagged particle diffusion in three-dimensional lattice gas cellular automata (LGCA). In particular we looked at the decay of the velocity autocorrelation function (VACF)...
Melting line of Yukawa system by computer simulation (1991)
We located the melting line of the Yukawa system by determining the free energy of both fluid and solid phases by computer simulations. At the high densities the fluid freezes into a...
Computer simulation of solid-liquid coexistence in binary hard sphere mixtures (1991)
Kranendonk, W.G.T., Frenkel, D.
We present the results of a computer simulation study of the solid-liquid coexistence of a binary hard sphere mixture for diameter ratios in the range 0·85 ⩽ ğa ⩽ 1>·00. For the solid phase we...
Free energy calculations for solid solutions by computer simulations (1991)
Kranendonk, W.G.T., Frenkel, D.
Two techniques for calculating the free energy in a binary solid solution of hard spheres are presented. Both compute the free energy difference between a monodisperse system and the mixture. A...
Thermodynamic properties of binary hard sphere mixtures (1991)
Kranendonk, W.G.T., Frenkel, D.
We present thermodynamic and structural data for binary hard sphere mixtures for diameter ratios α = 0·95, 0·90 and 0·85, obtained from computer simulations in the fluid phase in the face centred...
Evidence for faster-than-t-1 decay of the velocity autocorrelation function in a 2D fluid (1991)
We report very accurate simulations of the velocity autocorrelation function of a tagged particle in a two-dimensional lattice-gas cellular automaton. We observe, for the first time, that the...
Vapor–liquid equilibria of the two-dimensional Lennard-Jones fluid(s) (1991)
Monte Carlo simulations in the Gibbs ensemble are presented for the two-dimensional Lennard-Jones fluids. We have considered the full Lennard-Jones potential and the truncated (at 2.5) and shifted...
Nonperiodic solid phase in a two-dimensional hard-dimer system (1991)
Wojciechowski, K.W., Frenkel, D., Brańka, A.C.
We report Monte Carlo simulations of a system of two-dimensional, hard, homonuclear dimers. The equation of state and the Gibbs free energy were computed for the fluid phase and several crystalline...
Simulation of sub-molecular and supra-molecular fluids (1991)
Computer simulations indicate that many forms of liquid crystalline order in lyotropic systems may be due to simple excluded volume effects. Yet, there is more to liquid crystalline ordering than...
We report a computer-simulation study of the stability of the columnar phase in a system of parallel spherocylinders with aspect ratios L/D=5 and ∞. It is found that the range of stability of the...
Computer simulation of polymer-induced clustering of colloids (1991)
We have developed a novel computational scheme that allows direct numerical simulation of polymer-colloid mixtures at constant osmotic pressure. Using this technique, we have studied the entropic...
Extended mode coupling and simulations in cellular-automata fluids (1991)
Naitoh, T., Ernst, M.H., Frenkel, D.
The velocity autocorrelation function (VACF) of lattice-gas cellular-automata fluids has been calculated by mode-coupling (MC) theory for finite systems, including sound modes, and compared with...
Vapour-liquid equilibria of the hard core Yukawa fluid (1991)
Techniques which extend the range of applicability of the Gibbs ensemble technique for particles which interact with a hard core potential are described. The power of the new technique is...
Novel scheme to compute chemical potentials of chain molecules on a lattice (1991)
We present a novel method that allows efficient computation of the total number of allowed conformations of a chain molecule in a dense phase. Using this method, it is possible to estimate the...
Hess, S., Frenkel, D., Allen, M.P.
An affine transformation model is applied to the diffusion coefficients of perfectly aligned and partially aligned ellipsoidal particles. It is tested against molecular dynamics simulations of hard...
Frenkel, D., Frenken, J.W.M., Smith, R.J., Stolze, P.
We present a formalism for the calculation of medium-energy ion scattering yields from crystal surfaces that are simulated using the Monte Carlo or molecular-dynamics method. Input in the...
Simulations of a colloidal particle suspended in a two-dimensional fluid are reported. The dissipative and fluctuating hydrodynamic forces acting on the particle are modeled by a lattice gas. Our...
Structure of the hard ellipsoid fluid (1990)
Talbot, J., Kivelson, D., Allen, M.P., Evans, G.T., Frenkel, D.
Molecular-dynamics calculations are reported on fluids of hard ellipsoids over a range of densities and for several ellipsoidal aspect ratios. The pair correlation functions obtained from the...
Phase diagram of a system of hard spherocylinders by computer simulation (1990)
We report a computer-simulation study of the phase diagram of a system of hard spherocylinders with aspect ratio L/D between 0 and 5. For L/D≤3 only isotropic liquid and crystalline solid phases...
We report simulations of the velocity autocorrelation function (VACF) of a tagged particle in two- and three-dimensional lattice-gas cellular automata, using a new technique that is about a million...
Location of the melting point at 300 K of Nitrogen by Monte Carlo simulation (1990)
Meijer, E.J., Frenkel, D., LeSar, R.A., Ladd, A.J.C.
We present an accurate new method to compute absolute free energies of molecular solids by computer simulations. As a first application, we computed the thermodynamic phase transition between the...
Monte Carlo simulation of two-dimensional hard ellipses (1990)
We report constant-pressure Monte Carlo simulations of a system of hard ellipses with aspect ratios k=2, 4, and 6. The results show three different phases: isotropic, nematic, and solid, except for...
Dissipative hydrodynamic interactions via lattice-gas cellular automata (1990)
A three-dimensional lattice-gas model has been used to determine the dissipative hydrodynamic interactions between spherical particles. When the particles are close together the accuracy of the...
Short-time correlations in liquids: Molecular-dynamics simulation of hard spheroids (1990)
Talbot, J., Kivelson, D., Tarjus, G., Allen, M.P., Evans, G.T., Frenkel, D.
The velocity and angular velocity autocorrelation functions obtained by molecular-dynamics simulations of liquids composed of hard spheroids indicate the existence of damped oscillations with periods...
From lattice gases to polymers (1990)
The modification of a technique that was developed to study time correlations in lattice-gas cellular automata to facilitate the numerical simulation of chain molecules is described. As an example,...
Surface-induced melting and freezing II. A semi-empirical Landau-type model (1990)
Thermodynamic criteria are derived for the occurrence of surface-induced melting and freezing in a semi-infinite system. Use is made of a mean-field theory of the Landau-type. The parameters which...
Talbot, J., Allen, M.P., Evans, G.T., Frenkel, D., Kivelson, D.
Molecular-dynamics simulations of fluids composed of hard ellipsoids yield translational diffusional coefficients that deviate from the predictions of kinetic theory in the same way, but to a greater...
Computer simulation of solid-liquid coexistence in binary hard-sphere mixtures (1989)
Kranendonk, W.G.T, Frenkel, D.
The authors report the first numerical simulation of the melting curve of a binary mixture. The melting curves of binary hard-sphere mixtures with diameter ratios alpha =0.95 and 0.90 were obtained...
We compute the velocity autocorrelation function of a tagged particle in a two-dimensional lattice-gas cellular automaton using a method that is about a million times more efficient than existing...
Calculation of the chemical potential in the Gibbs ensemble (1989)
An expression for the chemical potential in the Gibbs ensemble is derived. For finite system sizes this expression for the chemical potential differs system-atically from Widom's test particle...
Computer simulations in the Gibbs ensemble (1989)
Smit, B., Smedt, Ph. De, Frenkel, D.
In this article we demonstrate that the Gibbs ensemble and the canonical ensemble are equivalent in the thermodynamic limit. Furthermore, we discuss some interesting aspects of the method when...
We report a Monte Carlo study of fluids of linear, rod like molecules interacting either through a Kihara potential, or its soft repulsive potential counterpart. The internal energy, equation of...
Computer simulation of crystal nucleation of parallel hard spherocylinders (1989)
We report a molecular dynamics study of homogeneous nucleation in a fluid of parallel hard spherocylinders. It is found that the rate of nucleation of the crystal depends strongly on the presence of...
Vogelsang, R., Hoheisel, C., Sindzingre, P., Ciccotti, C., Frenkel, D.
Exact calculation of the thermal diffusion coefficient, DT, of a binary mixture by molecular dynamics requires a separate determination of the partial enthalpies. A recently proposed method is used...
Calculation of partial enthalpies in argon-krypton mixtures by NPT molecular dynamics (1989)
Sindzingre, P., Massobrio, C., Ciccotti, G., Frenkel, D.
In an earlier paper, we have indicated how, by using a particle-insertion technique, partial molar enthalpies and related quantities can be evaluated from simulations on a single state point. In the...
Role of long-range interactions in the melting of metallic surfaces (1989)
Pluis, B., Taylor, T.N., Frenkel, D.
Ion-shadowing and -blocking studies of melted layers on the (110) surface of Pb reveal an increasing melt thickness with temperature, which follows first a logarithmic growth law ‖ln(Tm-T)‖, then...
An explicit expression for finite-size corrections to the chemical potential (1989)
In this article an expression is derived for the finite-size corrections to the excess chemical potential in an N-particle system with periodic boundary conditions. The leading N-dependence of the...
An application of lattice-gas cellular automata to the study of Brownian motion (1988)
Ladd, A.J.C., Frenkel, D., Colvin, M.E.
An adaptation of lattice-gas cellular automata to the simulation of solid-fluid suspensions is described. The method incorporates both dissipative hydrodynamic forces and thermal fluctuations. At low...
Calculation of liquid-crystal Frank constants by computer simulation (1988)
We present the first calculations, by computer simulation, of the Frank elastic constants of a liquid crystal composed of freely rotating and translating molecules. Extensive calculations are...
Thermodynamic stability of a smectic phase in a system of hard rods (1988)
Frenkel, D., Lekkerkerker, H.N.W., Stroobants, A.
One of the most remarkable phenomena exhibited by colloidal suspensions of monodisperse rod-like particles is the spontaneous formation of smectic liquid crystals1–5. In these smectic phases, the...
Structure of hard-core liquid crystals (1988)
The results of recent computer simulations on fluids of nonspherical hard-core particles are discussed. New data are presented on the structure and dynamics of a system of hard spherocylinders with...
Simulation of the adhesive-hard-sphere model (1988)
Kranendonk, W.G.T., Frenkel, D.
Monte Carlo simulations of the three-dimensional sticky-hard-sphere system are presented. A new modified Monte Carlo algorithm has been developed which makes it possible to explore the phase diagram...
Böttger, A., Frenkel, D., Joosten, J.G.H., Krooshof, G.
We present the first results of experiments that measure the intensity of light scattered by capillary waves on the surface of free-standing liquid-crystalline thin films. The intensity of the...
Monte Carlo simulation of carrier number noise spectra in the integral quantum Hall regime (1988)
Frenkel, D., Kil, A.J., Zijlstra, R.J.J.
The authors report Monte Carlo simulations of the spectral distribution of carrier number fluctuations due to transitions between localised and extended states in a Landau level. Surprisingly, it is...
Computer simulation of hard-core models for liquid crystals (1987)
A review is presented of computer simulations of liquid crystal systems. It will be shown that the shape of hard-core particles is of crucial importance for the stability of the phases. Both static...
We present Monte Carlo simulations of the hopping motion of a particle in a two-dimensional square lattice Lorentz gas. The long time tail of the velocity autocorrelation function in this system is...
Partial enthalpies and related quantities in mixtures from computer simulation (1987)
Sindzingre, P., Ciccotti, G., Massobrio, C., Frenkel, D.
We report a method of calculating partial molar quantities in mixtures by computer simulation. The method is based on an extension of Widom's potential distribution theorem and provides an...
Warmerdam, T., Frenkel, D., Zijlstra, R.J.J.
We report measurements of the magnetic Frederiks transition in nematics consisting of disc-like molecules (2, 3, 7, 8,12,13-hexa(alkanoyloxy)truxenes). We find that in these materials the splay...
We present Monte Carlo simulations of the hopping motion of a particle in a two-dimensional square lattice Lorentz gas. The long time tail of the velocity autocorrelation function in this system is...
Objections to Handel's quantum theory of 1/f noise (1987)
Nieuwenhuizen, Th.M., Frenkel, D., Kampen, N.G.
A quantum theory of quantum 1/f noise was proposed by Handel in 1975. It relates 1/f noise in currents to infrared divergences in cross sections due to, e.g., soft-photon emission. We state a number...
We present the results of the first molecular-dynamics simulations of a molecular liquid, namely a system of prolate hard ellipsoids of revolution, near the isotropic-nematic liquid-crystal phase...
Orientational order and solid-liquid coexistence in the two-dimensional Lennard-Jones system (1987)
There exist large discrepancies between the results of different techniques used to locate the melting point of a two-dimensional Lennard-Jones system. In particular, the melting line determined by...
Partial enthalpies and related quantities in mixtures from computer simulation (1987)
Sindzingre, P., Ciccotti, G., Massobrio, C., Frenkel, D.
We report a method of calculating partial molar quantities in mixtures by computer simulation. The method is based on an extension of Widom's potential distribution theorem and provides an...
Onsager's spherocylinders revisited (1987)
Since the work of Onsager, systems of hard spherocylinders have played a special role as the theoretician’s “ideal” nematic liquid crystals. It is, however, well-known that the Onsager theory...
Computer simulation of hard-core models for liquid crystals (1987)
Includes an erratum, published in vol; 65; issue 2; 1988 p. 493
Elastic constants of hard sphere crystals (1987)
A Comment on the Letter by Jarić and Mohanty, Phys. Rev. Lett. 58, 230 (1987).
Stroobants, A., Lekkerkerker, H.N.W., Frenkel, D.
The phase diagram of a system of hard parallel spherocylinders with length-to-width ratios L/D between 0 and ∞ is investigated by Monte Carlo simulation. In addition to a low-density nematic phase...
Computer simulation of hard-core models for liquid crystals (1987)
A review is presented of computer simulations of liquid crystal systems. It will be shown that the shape of hard-core particles is of crucial importance for the stability of the phases. Both static...
Non-linear conductivity in morpholinium (TCNQ)2 salts. (1987)
Jos, H.F.F., Frenkel, D., Hooyer, G., Baardwijk, J. Van
The authors report measurements of non-linear current-voltage characteristics and harmonic distortions in the conductance of several morpholinium (TCNQ)2 salts. The harmonic distortions show that...
Warmerdam, T., Frenkel, D., Zijlstra, R.J.J.
We report measurements of the magnetic Frederiks transition in nematics consisting of disc-like molecules (2, 3, 7, 8,12,13-hexa(alkanoyloxy)truxenes). We find that in these materials the splay...
Warmerdam, T., Frenkel, D., Zijlstra, R.J.J.
We report measurements of the magnetic Frederiks transition in nematics consisting of disc-like molecules (2, 3, 7, 8,12,13-hexa(alkanoyloxy)truxenes). We find that in these materials the splay...
Stability of the high-pressure body-centered-cubic phase of helium (1986)
This paper report absolute free-energy calculations of the fluid, body-centered-cubic, and face-centered-cubic phases of helium at T=327.04 K. We find that at and around this temperature the model...
Frenkel, D., Vos, R.J., Kruif, C.G. De, Vrij, A.
We present Monte Carlo (MC) simulations of the structure factors of polydisperse hard-sphere fluids. The simulations were carried out for 108 particles and packing fractions up to =0.5. The size...
Evidence for smectic order in a fluid of hard parallel spherocylinders (1986)
Stroobants, A., Lekkerkerker, H.N.W., Frenkel, D.
We present Monte Carlo simulations on systems of parallel spherocylinders with length-to-width ratios L/D between 0.25 and 5. We have determined the solid-liquid coexistence points in these systems...
Evidence for algebraic order in a two-dimensional hard-core nematic (1985)
We present Monte Carlo simulations on a two-dimensional (2D) fluid of N infinitely thin hard rods of length L (N≤3200). This system has an isotropic phase at low densities and a ‘‘nematic’’...
The hard ellipsoid-of-revolution fluid I. Monte Carlo simulations (1985)
We present the results of Monte Carlo simulations on a system of hard ellipsoids of revolution with length-to-breadth ratios a/b = 3, 2·75, 2, 1·25 and b/a = 3, 2·75, 2, 1·25. We identify four...
The hard ellipsoid-of-revolution fluid II. The y-expansion equation of state (1985)
The γ-expansion as introduced by Barboy and Gelbart is applied to a system of hard ellipsoids-of-revolution. The expansion is truncated after the third order term yielding an approximate theory...
Light scattering study of the statistical properties of nematic director fluctuations (1985)
Frenkel, D., Dort, M.J., Zijlstra, R.J.J.
Measurements of the photocount probability distribution and the half-open photocount time-interval distribution of laser light scattered by some nematic liquid crystals are reported. It is found that...
Phase diagram of a system of hard ellipsoids (1984)
Frenkel, D., Mulder, B.M., McTaque, J.P.
The phase diagram of a system of hard ellipsoids of revolution was investigated by means of constant-pressure Monte Carlo simulation. Prolate as well as oblate ellipsoids were considered. The results...
We present a new method to compute the absolute free energy of arbitrary solid phases by Monte Carlo simulation. The method is based on the construction of a reversible path from the solid phase...
A Monte Carlo study of the two-dimensional melting mechanism (1983)
Allen, M.P., Frenkel, D., Gignac, W., Mctaque, J.P.
We report here a Monte Carlo study of the thermodynamic and structural properties of a two-dimensional system of 2500 particles interacting by a repulsive inverse sixth power potential. Particular...
We present molecular dynamics (MD) simulations of a system of N (N=100–500) infinitely thin hard rods of length L (‘hard needles’). An algorithm is described which is reasonably fast and yet is...
Monte Carlo study of the isotropic-nematic transition in a fluid of thin hard disk (1982)
The first numerical determination of the thermodynamic isotropic-nematic transition in a simple three-dimensional model fluid, viz., a system of infinitely thin hard platelets, is reported....
A molecular dynamics study on a system of infinitely thin hard rods is reported. At low densities, rotational and translational diffusion is adequately described by the Enskog theory, but at high...
Molecular dynamics calculations of the Rayleigh and Raman light scattering properties of atom–atom Lennard-Jones fluids (''N2'', ''O2'', ''Cl2'', and ''CO2'') have been made, including...
Pressure broadening of acetylene rotational Raman lines by argon (1980)
Ceruti, M., Frenkel, D., McTaque, J.P.
The anisotropic interaction between acetylene and argon has been studied by observing the density dependence of the acetylene pure rotational Raman line broadening. The observed cross sections are...
On the Raman spectrum of argon dimers (1979)
The pressure broadening of the rotational Raman transitions of argon dimers is calculated, using the semiclassical method. Simple models to compute the line broadening of noble gas dimers are put...
Results of molecular-dynamics calculations on melting in a two-dimensional (2D) Lennard-Jones system are presented. We find that this system loses its resistance to shear at a temperature T1...
Frenkel, D., Elsken, J. Van Der
The pure rotational Raman transitions J = 0 → 2 through J = 5 → 7 of HCl have been measured. Results are presented for HCl without admixture at 1 atm and 300 K, and for HCl with argon at...
Kircz, J.G., Elsken, J. Van Der, Frenkel, D.
Using recent rotational linebroadening data at different temperatures of HCl–Ar and HCl–Kr mixtures, an attempt is made to determine anisotropic intermolecular potential surfaces for both...
Elsken, J. Van Der, Frenkel, D.
Many molecular relaxation processes in fluids are sensitive to the time-dependence of local, anisotropic density fluctuations. The role played by anisotropic density fluctuations in the rotational...
Far infrared study of the Argon-HCl van der Waals molecule (1977)
Boom, E.W., Frenkel, D., Elsken, J. Van Der
Results of far infrared measurements on the system HCl–Ar at low density and temperature are presented. Distinct spectral features are observed that must be attributed to Ar–HCl van der Waals...
Density dependence of pressure induce shifts of HCl rotational line perturbed by argon (1977)
Frenkel, D., Elsken, J. Van Der
The density dependence of the pressure induced shift of the HCl pure rotational lines, perturbed by argon, has been measured. The shifts were measured for the rotational transitions J → J + 1, with...
Frenkel, D., Elsken, J. Van Der
From measurements of the pure rotational lines of a linear probe molecule dissolved in a simple fluid one can deduce the power spectra of the anisotropic density fluctuations of /=1 and /=2 symmetry...
Non-linear density dependence of rotational line broadening of HCl in Argon (1976)
Frenkel, D., Gravesteijn, D.J., Elsken, J. Van Der
The rotational far-infrared spectra of HCl in argon at densities between 100 and 480 amagat and T = 162.5 K are presented. The observed density dependence of the width of the different rotational...
Frenkel, D., Elsken, J. Van Der
Molecular dynamics calculations on the time dependence of the anisotropic potential experienced by a probe molecule in argon, are presented. The calculations were performed for Ar densities of 100,...
In this paper we present the results of model calculations on the rotational motion of linear molecules in dense systems. To this end we have developed a matrix description for the rotational...
Interpretation of dipole correlation functions in some liquid systems (1972)
Aalst, R.M. Van, Elsken, J. Van Der, Frenkel, D., Wegdam, G.H.
The dipole correlation functions determined from far infra-red absorption measurements of a variety of liquids are compared with correlation functions calculated with different models for the motion...
Rotational diffusion model with a variable collision distribution (1972)
Frenkel, D., Wegdam, G.H., Elsken, J. Van Der
Starting with an m-diffusion model a matrix description is given of the rotational motion of a dipole molecule undergoing frequent collisions. This treatment gives rise to an analytical expression...
Joachim, C., Games, D., Morris, J., Ward, P., Frenkel, D., Selkoe, D.
A central unresolved issue in Alzheimer's disease is the origin of the extracellular amyloid beta protein (A beta P) found in senile plaques and its relationship to the dystrophic neurites that...