| Strategies for multiscale modeling and simulations of organic materials: Polymers and biopolymers." Computational and Theoretical Polymer Science 11(5 (2001) | |||||||||||||||
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| Advances in theory and methods making it practical to consider fully first principles (de novo) predictions of structures, properties and processes for organic materials. However despite the progress there remains enormous challenges in bridging the vast range of distances and time scales between de novo atomistic simulations and the quantitative continuum models for the macroscopic systems essential in industrial design and operations. Recent advances relevant to such developments include: Quantum Chemistry including continuum solvation and Force Field Embedding, De novo Force Fields to describe phase transitions, Molecular Dynamics including continuum solvent, Non equilibrium MD for rheology and thermal conductivity and Mesoscale simulations. To provide some flavor for the opportunities we will illustrate some of the progress and challenges by summarizing some recent developments in methods and their applications to polymers and biopolymers. Four different topics will be covered. I) Hierarchical modeling approach applied to modeling olfactory receptors, 2) Stabilization of leucine zipper coils by indroduction of trifluoroleucine, 3) Modeling response of polymers sensors for electronic nose, and 4) Diffusion of gases in amorphous polymers. 1. | |||||||||||||||
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