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Title: Multiscale modeling of Polymers-Bridging the molecular continuum divide
Authors: Tan, V.B.C. 
Deng, M. 
Lim, K.M. 
Tay, T.E. 
Keywords: Amorphous cell
Multiscale simulation
Issue Date: Feb-2009
Citation: Tan, V.B.C., Deng, M., Lim, K.M., Tay, T.E. (2009-02). Multiscale modeling of Polymers-Bridging the molecular continuum divide. Journal of Nanoscience and Nanotechnology 9 (2) : 1038-1040. ScholarBank@NUS Repository.
Abstract: A method to reduce the degrees freedom in molecular mechanics simulation is presented. Although the approach is formulated for amorphous materials, it is equally applicable to crystalline materials. The method is selectively applied to regions where molecular displacements are expected to be small while simultaneously using classical molecular mechanics for regions undergoing large deformation. Its accuracy and computational efficiency are demonstrated through the simulation of a polymer-like substrate indented by a rigid indentor. The region directly below the indentor is modelled by classical molecular mechanics while the region further away has the degrees of freedom reduced by about 50 times. Copyright © 2009 American Scientific Publishers All rights reserved.
Source Title: Journal of Nanoscience and Nanotechnology
ISSN: 15334880
DOI: 10.1166/jnn.2009.C081
Appears in Collections:Staff Publications

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