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State reduction in molecular simulations

Author(s): Xue, Yuzhen; Ludovice, Peter J.; Grover, Martha A.; Nedialkova, Lilia V.; Dsilva, Carmeline J.; et al

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Abstract: Model reduction is an important systems task with a long history in traditional chemical engineering modeling. We discuss its interplay with modern data-mining tools (such as Local Feature Analysis and Diffusion Maps) through illustrative examples, and comment on important open issues regarding applications to large systems arising in molecular/atomistic simulations. © 2012 Elsevier Ltd.
Publication Date: 5-Apr-2013
Citation: Xue, Y, Ludovice, PJ, Grover, MA, Nedialkova, LV, Dsilva, CJ, Kevrekidis, IG. (2013). State reduction in molecular simulations. Computers and Chemical Engineering, 51 (102 - 110). doi:10.1016/j.compchemeng.2012.06.029
DOI: doi:10.1016/j.compchemeng.2012.06.029
ISSN: 0098-1354
Pages: 102 - 110
Type of Material: Journal Article
Journal/Proceeding Title: Computers and Chemical Engineering
Version: Author's manuscript

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