Modeling and simulation materials for industrial applications

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

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

The Materials and Process Simulation Center (MSC) was established in July 1990 to focus on developing new methods and theory suitable for atomistic simulations of critical materials and catalysis problems faced by industry. About half the funding of the MSC is from industry, leading to applications valued by our industrial collaborators. Advances in theory and methods are making it practical to consider fully first principles (de novo) predictions of systems and processes relevant to the Chemical, Biological, and Materials Industries. The challenge is to bridge a wide range of distances and time scales in order that such de novo atomistic simulations can provide the quantitative models essential to industrial design and operations. Recent advances relevant to such developments include: -Quantum Chemistry including continuum solvation and Force Field Embedding (QM/MM) -De novo Force Fields to describe phase transitions -Molecular dynamics including continuum solvation -nonequilibrium MD for rheology and thermal conductivity -Mesoscale simulations To provide some flavor for the opportunities we will illustrate some of the progress and challenges by summarize some recent applications of to industrial problems in catalysis, materials science, and biochemistry that. Topics to be covered will be selected from: -Plasticity, dislocations, and spall formation in metal alloys -Wear at sliding metal and metal oxide surfaces -Nanotechnology -Homogeneous polymerization catalysts -Catalytic Activation of Small Alkanes -Gas diffusion in polymers -Mesoscale diffusion of dopants in Silicon -Surface and interface energies in polymers -First principles reaction kinetics