Coupling Continuum and Molecular Scales

Paul Bauman, University of Texas

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With the ever increasing performance of computers for scientific computations, there also exists a demand for increased model complexity and accuracy. Moreover, the importance of being able to verify the computation and validate the model used in the computation has also become a significant issue. To this end, the GOALS framework developed originally by Oden and Vemaganti (2000) for inhomogeneous elastic materials gives a method in which verification of the computation an validation of the model is achieved; Oden and Prudhomme (2002) generalized this method to operators in Banach spaces. The goal here is to use the GOALS framework to provide structure for coupling continuum scales and molecular scales. That is, we wish to use continuum mechanics models at the coarse scales where molecular scale phenomenon do not play a significant role while using molecular dynamics to resolve the quantities of interest at the fine scales. While this work is just beginning, we give here a model problem as an example to illustrate the feasibility of this construct.

Abstract Author(s): Paul Bauman