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Multiscale MethodsBridging the Scales in Science and Engineering$
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Jacob Fish

Print publication date: 2009

Print ISBN-13: 9780199233854

Published to Oxford Scholarship Online: February 2010

DOI: 10.1093/acprof:oso/9780199233854.001.0001

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Coarse-Grained Molecular Dynamics: Concurrent Multiscale Simulation at Finite Temperature Protect 1

Coarse-Grained Molecular Dynamics: Concurrent Multiscale Simulation at Finite Temperature Protect 1

(p.134) 5 Coarse-Grained Molecular Dynamics: Concurrent Multiscale Simulation at Finite Temperature Protect1
Multiscale Methods

Robert E. Rudd

Oxford University Press

Coarse-grained molecular dynamics (CGMD) is a computer modeling technique that couples conventional molecular dynamics (MD) in some spatial regions of the simulation to a more coarse-grained description in others. This concurrent multiscale modeling approach allows a more efficient use of computer power as it focuses only on those degrees of freedom that are physically relevant. In the spirit of finite element modeling (FEM), the coarse-grained regions are modeled on a mesh with variable mesh size. CGMD is derived solely from the MD model, however, and has no continuum parameters. As a result, it provides a coupling that is smooth and provides control of errors that arise at the coupling between the atomistic and coarse-grained regions. In this chapter, we review the formulation of CGMD, describing how coarse graining, the systematic removal of irrelevant degrees of freedom, is accomplished for a finite temperature system. We then describe practical implementation of CGMD for large-scale simulations and some tests of validity. We conclude with an outlook on some of the directions future development may take.

Keywords:   concurrent multiscale modelling, molecular dynamics, Finite Element Modeling, elastic wave, fracture, NEMS, nonequilibrium process, thermal expansion, thermal softening

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