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International Journal for Multiscale Computational Engineering
Импакт фактор: 1.016 5-летний Импакт фактор: 1.194 SJR: 0.452 SNIP: 0.68 CiteScore™: 1.18

ISSN Печать: 1543-1649
ISSN Онлайн: 1940-4352

Выпуски:
Том 17, 2019 Том 16, 2018 Том 15, 2017 Том 14, 2016 Том 13, 2015 Том 12, 2014 Том 11, 2013 Том 10, 2012 Том 9, 2011 Том 8, 2010 Том 7, 2009 Том 6, 2008 Том 5, 2007 Том 4, 2006 Том 3, 2005 Том 2, 2004 Том 1, 2003

International Journal for Multiscale Computational Engineering

DOI: 10.1615/IntJMultCompEng.v4.i5-6.60
pages 647-662

Error Control for Molecular Statics Problems

Serge Prudhomme
The University of Texas at Austin
Paul T. Bauman
Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, TX 78712
J. Tinsley Oden
Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, TX 78712, USA

Краткое описание

In this paper, we present an extension of goal-oriented error estimation and adaptation to the simulation of multiscale problems of molecular statics. Computable error estimates for the quasicontinuum method are developed with respect to specific quantities of interest, and an adaptive strategy based on these estimates is proposed for error control. The theoretical results are illustrated on a nanoindentation problem in which the quantity of interest is the force acting on the indenter. The promising capability of such error estimates and adaptive procedure for the solution of multiscale problems is demonstrated on numerical examples.


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