Jump to ContentJump to Main Navigation
Multiscale MethodsBridging the Scales in Science and Engineering$
Users without a subscription are not able to see the full content.

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

Show Summary Details
Page of

PRINTED FROM OXFORD SCHOLARSHIP ONLINE (www.oxfordscholarship.com). (c) Copyright Oxford University Press, 2019. All Rights Reserved. An individual user may print out a PDF of a single chapter of a monograph in OSO for personal use. date: 22 October 2019

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

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

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

Robert E. Rudd

Publisher:
Oxford University Press
DOI:10.1093/acprof:oso/9780199233854.003.0005

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

Oxford Scholarship Online requires a subscription or purchase to access the full text of books within the service. Public users can however freely search the site and view the abstracts and keywords for each book and chapter.

Please, subscribe or login to access full text content.

If you think you should have access to this title, please contact your librarian.

To troubleshoot, please check our FAQs , and if you can't find the answer there, please contact us .