Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers

Advances in theory and methods are making it practical to consider fully fi rst principles (de novo) predictions of structures, properties and processe s for organic materials. However, despite the progress there remains an eno rmous challenge in bridging the vast range of distances and time scales bet ween de novo atomistic simulations and the quantitative continuum models fo r the macroscopic systems essential in industrial design and operations. Re cent advances relevant to such developments include: quantum chemistry incl uding continuum solvation and force field embedding, de novo force fields t o describe phase transitions, molecular dynamics (MD) including continuum s olvent, non equilibrium MD for rheology and thermal conductivity and mesosc ale simulations. To provide some flavor for the opportunities we will illus trate some of the progress and challenges by summarizing some recent develo pments in methods and their applications to polymers and biopolymers. Four different topics will be covered: (1) hierarchical modeling approach applie d to modeling olfactory receptors, (2) stabilization of leucine zipper coil s by introduction of trifluoroleucine, (3) modeling response of polymers se nsors for electronic nose, and (4) diffusion of gases in amorphous polymers . (C) 2001 Elsevier Science Ltd. All rights reserved.