Strategies forMultiscale Modeling and simulation of organic materials

W. A. Goddard, M. Blanco, T. Cagin, N. Vaidehi, S. Dasgupta, R. Muller

Materials and Process Simulation Center, Caltech, Pasadena, CA 91125

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 challanges 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 transistions
Molecular Dynamics including continuum solvent
Non equilibrium MD for rheology and thermal conductivity
Mesoscale simulation

To provide some flavor for the opportunities we will illustrate soma of the progress and challangesby summarizing some recent applications to industrial problems in catalysis, materials science and biochemistry. Topics to be covered will be selected from:

Structure and properties of dendritic polyumers
Thermal decomposition and shock decomposition of energetic materials
Solubility of solutes in polymers systems
Fullerene tubes
Melting and glass transistion of polymers