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