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Diffusion Wavelet Decomposition for Coarse-Graining of Polymer Chains

Published online by Cambridge University Press:  11 February 2015

B. Christopher Rinderspacher ,
Jaydeep P. Bardhan  and
Ahmed E. Ismail
B. Christopher Rinderspacher
Affiliation:
Army Research Laboratory, Aberdeen Proving Ground, MD 21005, USA
Jaydeep P. Bardhan
Affiliation:
Dept. of Mechanical and Industrial Engineering, Northeastern University, Boston, MA 02115
Ahmed E. Ismail
Affiliation:
Dept. of Mechanical Engineering, RWTH Aachen University, Aachen, Germany
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Abstract

Here we present an alternative approach to coarse graining, based on the multiresolution diffusion-wavelet approach to operator compression, which does not require explicit atomistic-to-coarse-grained mappings. Our diffusion-wavelet method takes as input the topology and sparsity of the molecular bonding structure of a system, and returns as output a hierarchical set of degrees of freedom (DoFs) of system-specific coarse-grained variables. Importantly, the hierarchical compression provides a clear framework for modeling at many model scales (levels), beyond the common two-level CG representation. Our results show that the resulting hierarchy separates localized modes, such as a single C-C vibrational mode, from larger-scale motions, e.g., long-range concerted backbone vibrational modes. Our approach correctly captures small-scale chemical features, such as cellulose ring structures, and alkane side chains or CH2 units, as well as large-scale features of the backbone. In particular, the new method’s finest-scale modes describe DoFs similar to united atom models and other chemically-defined CG models. Modes at coarser levels describe increasingly large connected portions of the target polymers. For polyethylene and polystyrene, spatial coordinates and their associated forces were compressed by up to two orders of magnitude. The compression in forces is of particular interest as this allows larger timesteps as well as reducing the number of DoFs.

Keywords

simulationmicrostructurepolymer
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1753: Symposium NN – Mathematical and Computational Aspects of Materials Science , 2015 , mrsf14-1753-nn01-09
Copyright
Copyright © Materials Research Society 2015 

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References

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