State reduction in molecular simulations

Publication Year
2013

Type

Journal Article
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. (C) 2012 Elsevier Ltd. All rights reserved.

Journal
Computers & Chemical Engineering
Volume
51
Pages
102-110
Date Published
04/2013
ISBN
0098-1354
Short Title
Comput. Chem. Eng.