Scaling exponents of Forced Polymer Translocation through a nano-pore (2008)
Bhattacharya, Aniket, Morrison, William H., Luo, Kaifu, Ala-Nissila, Tapio, Ying, See-Chen, Milchev, Andrey, ...
We investigate several scaling properties of a translocating homopolymer through a thin pore driven by an external field present inside the pore only using Langevin Dynamics (LD) simulation in three...
Hsu, Hsiao-Ping, Paul, Wolfgang, Binder, Kurt
Extensive Monte Carlo results are presented for a lattice model of a bottle-brush polymer under good solvent or Theta solvent conditions. Varying the side chain length, backbone length, and the...
Hsu, Hsiao-Ping, Binder, Kurt, Klushin, Leonid I., Skvortsov, Alexander M.
A polymer chain containing $N$ monomers confined in a finite cylindrical tube of diameter $D$ grafted at a distance $L$ from the open end of the tube may undergo a rather abrupt transition, where...
De Virgiliis, Andres, Vink, Richard L. C., Horbach, Jürgen, Binder, Kurt
Monte Carlo simulations of the Asakura-Oosawa (AO) model for colloid-polymer mixtures confined between two parallel repulsive structureless walls are presented and analyzed in the light of current...
Hawlitzky, Michael, Horbach, Juergen, Ispas, Simona, Krack, Matthias, Binder, Kurt
A Molecular Dynamics (MD) study of static and dynamic properties of molten and glassy germanium dioxide is presented. The interactions between the atoms are modelled by the classical pair potential...
Confinement Effects on Phase Behavior of Soft Matter Systems (2008)
Binder, Kurt, Horbach, Juergen, Vink, Richard, De Virgiliis, Andres
When systems that can undergo phase separation between two coexisting phases in the bulk are confined in thin film geometry between parallel walls, the phase behavior can be profoundly modified....
Spherically averaged versus angle-dependent interactions in quadrupolar fluids (2008)
Mognetti, Bortolo Matteo, Oettel, Martin, Yelash, Leonid, Virnau, Peter, Paul, Wolfgang, Binder, Kurt
Employing simplified models in computer simulation is on the one hand often enforced by computer time limitations but on the other hand it offers insights into the molecular properties determining a...
Dragging a polymer chain into a nanotube and subsequent release (2008)
Klushin, Leonid I., Skvortsov, Alexander M., Hsu, Hsiao-Ping, Binder, Kurt
We present a scaling theory and Monte Carlo (MC) simulation results for a flexible polymer chain slowly dragged by one end into a nanotube. We also describe the situation when the completely confined...
Universal properties of a single polymer chain in slit: Scaling versus MD simulations (2008)
Dimitrov, Dimitar I., Milchev, Andrey, Binder, Kurt, Klushin, Leonid I., Skvortsov, Alexander M.
We revisit the classical problem of a polymer confined in a slit in both of its static and dynamic aspects. We confirm a number of well known scaling predictions and analyse their range of validity...
Molecular Dynamics Computer Simulation of Crystal Growth and Melting in Al50Ni50 (2008)
Kerrache, Ali, Horbach, Juergen, Binder, Kurt
The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the...
Mognetti, Bortolo Matteo, Yelash, Leonid, Virnau, Peter, Paul, Wolfgang, Binder, Kurt, Mueller, Marcus, ...
Monte Carlo simulations are presented for a coarse-grained model of real quadrupolar fluids. Molecules are represented by particles interacting with Lennard-Jones forces plus the thermally averaged...
Luettmer-Strathmann, Jutta, Rampf, Federica, Paul, Wolfgang, Binder, Kurt
A polymer chain tethered to a surface may be compact or extended, adsorbed or desorbed, depending on interactions with the surface and the surrounding solvent. This leads to a rich phase diagram with...
Molecular Dynamics Computer Simulation of Crystal Growth and Melting in Al50Ni50 (2008)
Kerrache, Ali, Horbach, Jürgen, Binder, Kurt
The melting and crystallization of Al50Ni50 are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the...
Binder, Kurt, Das, Subir K., Horbach, Jürgen, Puri, Sanjay
The phase separation kinetics of binary fluids in constrained geometry is a challenge for computer simulation, since nontrivial structure formation occurs extending from the atomic scale up to...
Confinement Effects on Phase Behavior of Soft Matter Systems (2008)
Binder, Kurt, Horbach, Jürgen, Vink, Richard, De Virgiliis, Andres
When systems that can undergo phase separation between two coexisting phases in the bulk are confined in thin film geometry between parallel walls, the phase behavior can be profoundly modified....
One- and two-component bottle-brush polymers: simulations compared to theoretical predictions (2007)
Hsu, Hsiao-Ping, Paul, Wolfgang, Binder, Kurt
Scaling predictions and results from self-consistent field calculations for bottle-brush polymers with a rigid backbone and flexible side chains under good solvent conditions are summarized and their...
What is the order of 2D polymer escape transition? (2007)
Hsu, Hsiao-Ping, Binder, Kurt, Klushin, Leonid I., Skvortsov, Alexander M.
An end-grafted flexible polymer chain in 3d space between two pistons undergoes an abrupt transition from a confined coil to a flower-like conformation when the number of monomers in the chain, N,...
Interdiffusion in Critical Binary Mixtures by Molecular Dynamics Simulation (2007)
Binder, Kurt, Das, Subir K., Fisher, Michael E., Horbach, Jürgen, Sengers, Jan V.
A simulation study of the static and dynamic critical behavior of a symmetric binary Lennard-Jones mixture is briefly reviewed. Using a combination of semi-grand-canonical Monte Carlo (SGMC) and...
The relaxation dynamics of a supercooled liquid confined by rough walls (2006)
Scheidler, Peter, Kob, Walter, Binder, Kurt
We present the results of molecular dynamics computer simulations of a binary Lennard-Jones liquid confined between two parallel rough walls. These walls are realized by frozen amorphous...
Cooperative motion and growing length scales in supercooled confined liquids (2006)
Scheidler, Peter, Kob, Walter, Binder, Kurt
Using molecular dynamics simulations we investigate the relaxation dynamics of a supercooled liquid close to a rough as well as close to a smooth wall. For the former situation the relaxation times...
Growing length scales in a supercooled liquid close to an interface (2006)
Scheidler, Peter, Kob, Walter, Binder, Kurt, Parisi, Giorgio
We present the results of molecular dynamics computer simulations of a simple glass former close to an interface between the liquid and the frozen amorphous phase of the same material. By...
Hsu, Hsiao-Ping, Paul, Wolfgang, Binder, Kurt
A lattice model for a symmetrical copolymer "bottle brush" molecule, where two types (A,B) of flexible side chains are grafted with one chain end to a rigid backbone, is studied by a variant of the...
Phase diagram and structure of colloid-polymer mixtures confined between walls (2006)
Vink, Richard L. C., De Virgiliis, Andres, Horbach, Juergen, Binder, Kurt
The influence of confinement, due to flat parallel structureless walls, on phase separation in colloid-polymer mixtures, is investigated by means of grand-canonical Monte Carlo simulations....
Structure of Polymer Brushes in Cylindrical Tubes: A Molecular Dynamics Simulation (2006)
Dimitrov, Dimitar I., Milchev, Andrey, Binder, Kurt, Heermann, Dieter W.
Molecular Dynamics simulations of a coarse-grained bead-spring model of flexible macromolecules tethered with one end to the surface of a cylindrical pore are presented. Chain length $N$ and grafting...
Critical Dynamics in a Binary Fluid: Simulations and Finite-size Scaling (2006)
Das, Subir K., Fisher, Michael E., Sengers, Jan V., Horbach, Juergen, Binder, Kurt
We report comprehensive simulations of the critical dynamics of a symmetric binary Lennard-Jones mixture near its consolute point. The self-diffusion coefficient exhibits no detectable anomaly. The...
Static and Dynamic Critical Behavior of a Symmetrical Binary Fluid: A Computer Simulation (2006)
Das, Subir K., Horbach, Juergen, Binder, Kurt, Fisher, Michael E., Sengers, Jan V.
A symmetrical binary, A+B Lennard-Jones mixture is studied by a combination of semi-grandcanonical Monte Carlo (SGMC) and Molecular Dynamics (MD) methods near a liquid-liquid critical temperature...
Das, S. K., Jawaharlal, S. Puri, Horbach, J., Binder, Kurt
We use molecular dynamics (MD) to simulate an unstable homogeneous mixture of binary fluids (AB), confined in a slit pore of width $D$. The pore walls are assumed to be flat and structureless, and...
Winkler, Anke, Horbach, Jurgen, Kob, Walter, Binder, Kurt
The amorphous aluminium silicate (Al2O3)2(SiO2) [AS2] is investigated by means of large scale molecular dynamics computer simulations. We consider fully equilibrated melts in the temperature range...
Pastorino, Claudio, Kreer, Torsten, Mueller, Marcus, Binder, Kurt
Molecular dynamics simulations of a short-chain polymer melt between two brush-covered surfaces under shear have been performed. The end-grafted polymers which constitute the brush have the same...
Pfleiderer, Patrick, Horbach, Juergen, Binder, Kurt
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions...
Kinetics of Phase Separation in Thin Films: Simulations for the Diffusive Case (2005)
Das, Subir K., Puri, Sanjay, Horbach, Juergen, Binder, Kurt
We study the diffusion-driven kinetics of phase separation of a symmetric binary mixture (AB), confined in a thin-film geometry between two parallel walls. We consider cases where (a) both walls...
Water adsorption on amorphous silica surfaces: A Car-Parrinello simulation study (2005)
Mischler, Claus, Horbach, Juergen, Kob, Walter, Binder, Kurt
A combination of classical molecular dynamics (MD) and ab initio Car-Parrinello molecular dynamics (CPMD) simulations is used to investigate the adsorption of water on a free amorphous silica...
Water adsorption on amorphous silica surfaces: A Car-Parrinello simulation study (2005)
Mischler, Claus, Horbach, Juergen, Kob, Walter, Binder, Kurt
A combination of classical molecular dynamics (MD) and ab initio Car-Parrinello molecular dynamics (CPMD) simulations is used to investigate the adsorption of water on a free amorphous silica...
Water adsorption on amorphous silica surfaces: A Car-Parrinello simulation study (2005)
Mischler, Claus, Horbach, Juergen, Kob, Walter, Binder, Kurt
A combination of classical molecular dynamics (MD) and ab initio Car-Parrinello molecular dynamics (CPMD) simulations is used to investigate the adsorption of water on a free amorphous silica...
Water adsorption on amorphous silica surfaces: A Car-Parrinello simulation study (2005)
Mischler, Claus, Horbach, Juergen, Kob, Walter, Binder, Kurt
A combination of classical molecular dynamics (MD) and ab initio Car-Parrinello molecular dynamics (CPMD) simulations is used to investigate the adsorption of water on a free amorphous silica...
Das, Subir K., Horbach, Jürgen, Binder, Kurt
A Lennard--Jones model of a binary dense liquid (A,B) with a symmetrical miscibility gap is investigated by means of computer simulation methods. Semigrand--canonical Monte Carlo simulations yield...
Analysis of the Phase Transitions in Alkyl- Mica by Density and Pressure Profiles (2003)
Heinz, Hendrik, Paul, Wolfgang, Suter, Ulrich W., Binder, Kurt
In a previous work [H. Heinz, H. J. Castelijns, U. W. Suter, J. Am. Chem. Soc. 115, 9500 (2003)], we developed an accurate force field and simulated the phase transitions in C18-mica...
The relaxation dynamics of a supercooled liquid confined by rough walls (2003)
Scheidler, Peter, Kob, Walter, Binder, Kurt
We present the results of molecular dynamics computer simulations of a binary Lennard-Jones liquid confined between two parallel rough walls. These walls are realized by frozen amorphous...
Calculation of local pressure tensors in systems with many-body interactions (2003)
Heinz, Hendrik, Paul, Wolfgang, Binder, Kurt
Local pressures are important in the calculation of interface tensions and in analyzing micromechanical behavior. The calculation of local pressures in computer simulations has been limited to...
Molecular Dynamics Simulations (2003)
Binder, Kurt, Horbach, Jurgen, Kob, Walter, Paul, Wolfgang, Varnik, Fathollah
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the...
Amorphous silica at surfaces and interfaces: simulation studies (2003)
Horbach, Juergen, Stuehn, Torsten, Mischler, Claus, Kob, Walter, Binder, Kurt
The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical...
Winkler, Anke, Horbach, Jurgen, Kob, Walter, Binder, Kurt
The amorphous aluminium silicate (Al2O3)2(SiO2) [AS2] is investigated by means of large scale molecular dynamics computer simulations. We consider fully equilibrated melts in the temperature range...
We study the interplay between wetting and miscibility of a symmetric polymer mixture via MC simulations and SCF calculations. The film surfaces interact with the monomers via short ranged potentials...
Das, Subir K., Horbach, Jürgen, Binder, Kurt
Static and dynamic structure factors and various transport coefficients are computed for a Lennard-Jones model of a binary fluid (A,B) with a symmetrical miscibility gap, varying both temperature and...
Winkler, Anke, Horbach, Jurgen, Kob, Walter, Binder, Kurt
The amorphous aluminium silicate (Al2O3)2(SiO2) [AS2] is investigated by means of large scale molecular dynamics computer simulations. We consider fully equilibrated melts in the temperature range...
Winkler, Anke, Horbach, Jurgen, Kob, Walter, Binder, Kurt
The amorphous aluminium silicate (Al2O3)2(SiO2) [AS2] is investigated by means of large scale molecular dynamics computer simulations. We consider fully equilibrated melts in the temperature range...
Brangian, Claudio, Kob, Walter, Binder, Kurt
We present the results of Monte Carlo simulations of two different Potts glass models with short range random interactions. In the first model a \pm J-distribution of the bonds is chosen, in the...
Amorphous silica between confining walls and under shear: a computer simulation study (2002)
Horbach, Juergen, Binder, Kurt
Molecular dynamics computer simulations are used to investigate a silica melt confined between walls at equilibrium and in a steady-state Poisseuille flow. The walls consist of point particles...
Horst Rollnik, Dietrich Wolf (editors, Kurt Binder, Erik Luijten, Marcus M Uller
this report, two representative examples are described: (i) a ternary system of solvent plus polymer A plus polymer B, where solvent--polymer unmixing competes with polymer--polymer phase separation;...
Critical Phenomena and "Crossover Scaling" in Model Systems for Soft Condensed Matter (2002)
Horst Rollnik, Dietrich Wolf (editors, Kurt Binder, Erik Luijten, Marcus M Uller
this report, two representative examples are described: (i) a ternary system of solvent plus polymer A plus polymer B, where solvent--polymer unmixing competes with polymer--polymer phase separation;...
Horst Rollnik, Dietrich Wolf (editors, Kurt Binder, J Urgen Horbach, Walter Kob
Model for the Structural Glass Transition? For the model of SiO 2 in Sec. 2, the lowest temperature that could be simulated in thermal equilibrium was T = 2750 K, while the experimental glass...
Cooperative motion and growing length scales in supercooled confined liquids (2002)
Scheidler, Peter, Kob, Walter, Binder, Kurt
Using molecular dynamics simulations we investigate the relaxation dynamics of a supercooled liquid close to a rough as well as close to a smooth wall. For the former situation the relaxation times...
Simulation of models for the glass transition: Is there progress? (2002)
Binder, Kurt, Baschnagel, Jörg, Kob, Walter, Paul, Wolfgang
The glass transition of supercooled fluids is a particular challenge for computer simulation, because the (longest) relaxation times increase by about 15 decades upon approaching the transition...
Evidence against a glass transition in the 10-state short range Potts glass (2002)
Brangian, Claudio, Kob, Walter, Binder, Kurt
We present the results of Monte Carlo simulations of two different 10-state Potts glasses with random nearest neighbor interactions on a simple cubic lattice. In the first model the interactions come...
Monte Carlo studies of wetting, interface (2002)
We present a brief review of Monte Carlo simulations of ferromagnetic Ising lattices in a lm geometry with surface magnetic elds. The seminal work of Nakanishi and Fisher [Phys. Rev. Lett. 49 (1982)...
The dynamics of sodium in sodium disilicate: Channel relaxation and sodium diffusion (2001)
Horbach, Juergen, Kob, Walter, Binder, Kurt
We use molecular dynamics computer simulations to study the dynamics of amorphous (Na_2O)2(SiO_2). We find that the Na ions move in channels embedded in a SiO_2 matrix. The characteristic distance...
Dynamical Heterogeneities Below the Glass Transition (2001)
Vollmayr-Lee, Katharina, Kob, Walter, Binder, Kurt, Zippelius, Annette
We present molecular dynamics simulations of a binary Lennard-Jones mixture at temperatures below the kinetic glass transition. The ``mobility'' of a particle is characterized by the amplitude of its...
Recent MD Results on Supercooled Thin Polymer Films (2001)
Varnik, Fathollah, Baschnagel, Joerg, Binder, Kurt
The dynamic and static properties of a supercooled (non-entangled) polymer melt are investigated via molecular dynamics (MD) simulations. The system is confined between two completely smooth and...
Classical and ab initio molecular dynamic simulation of an amorphous silica surface (2001)
Mischler, Claus, Kob, Walter, Binder, Kurt
We present the results of a classical molecular dynamic simulation as well as of an ab initio molecular dynamic simulation of an amorphous silica surface. In the case of the classical simulation we...
Statics and Dynamics of the 10-state mean-field Potts glass model: A Monte Carlo study (2001)
Brangian, Claudio, Kob, Walter, Binder, Kurt
We investigate by means of Monte Carlo simulations the fully connected p-state Potts model for different system sizes in order to see how the static and dynamic properties of a finite model compare...
Growing length scales in a supercooled liquid close to an interface (2001)
Scheidler, Peter, Kob, Walter, Binder, Kurt, Parisi, Giorgio
We present the results of molecular dynamics computer simulations of a simple glass former close to an interface between the liquid and the frozen amorphous phase of the same material. By...
The High Temperature Dynamics of a mean field Potts glass (2001)
Brangian, Claudio, Kob, Walter, Binder, Kurt
We use Monte Carlo simulations to investigate the dynamical properties of the infinite range 10 states Potts glass. By analyzing the spin autocorrelation function for system sizes up to N=2560, we...
Dillmann, Oliver, Janke, Wolfhard, Mueller, Marcus, Binder, Kurt
Extending the Swendsen-Wang cluster algorithm to include both bulk (H) and surface fields (H_1) in L x L x D Ising films of thickness D and two free L x L surfaces, a Monte Carlo study of the...
Structure and Dynamics of amorphous Silica Surfaces (2000)
Roder, Alexandra, Kob, Walter, Binder, Kurt
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters...
Finite-size scaling at the dynamical transition of the mean-field 10-state Potts glass (2000)
Brangian, Claudio, Kob, Walter, Binder, Kurt
We use Monte Carlo simulations to study the static and dynamical properties of a Potts glass with infinite range Gaussian distributed exchange interactions for a broad range of temperature and system...
Frequency dependent specific heat of viscous silica (2000)
Scheidler, Peter, Kob, Walter, Latz, Arnulf, Horbach, Jurgen, Binder, Kurt
We apply the Mori-Zwanzig projection operator formalism to obtain an expression for the frequency dependent specific heat c(z) of a liquid. By using an exact transformation formula due to Lebowitz et...
Kurt Binder, Marcus Muller, Friederike Schmid, Andreas Werner
Lateral fluctuations in the local position of the center of the interface between coexisting phases in unmixed polymer blends lead to a broadening of interfacial widths; comparing self--consistent...
Monte Carlo investigations of phase transitions: status and perspectives (2000)
Physica A, Kurt Binder, Erik Luijten, Marcus M Uller, Nigel B. Wilding
Using the concept of #nite-size scaling, Monte Carlo calculations of various models have become a very useful tool for the study of critical phenomena, with the system linear dimension as a variable....
The relaxation dynamics of a simple glass former confined in a pore (2000)
Scheidler, Peter, Kob, Walter, Binder, Kurt
We use molecular dynamics computer simulations to investigate the relaxation dynamics of a binary Lennard-Jones liquid confined in a narrow pore. We find that the average dynamics is strongly...
Static and dynamical properties of a supercooled liquid confined in a pore (2000)
Scheidler, Peter, Kob, Walter, Binder, Kurt
We present the results of a Molecular Dynamics computer simulation of a binary Lennard-Jones liquid confined in a narrow pore. The surface of the pore has an amorphous structure similar to that of...
Horbach, Jurgen, Kob, Walter, Binder, Kurt
We present the results of large scale computer simulations in which we investigate the static and dynamic properties of sodium disilicate and sodium trisilicate melts. We study in detail the static...
High Frequency Dynamics of Amorphous Silica (1999)
Horbach, Jurgen, Kob, Walter, Binder, Kurt
We present the results of extensive molecular dynamics computer simulations in which the high frequency dynamics of silica, nu>0.5 THz, is investigated in the viscous liquid state as well as in the...