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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http://arks.princeton.edu/ark:/88435/pr1vp0x| 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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