| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5187031 | Polymer | 2005 | 6 Pages |
Abstract
Computational methods are described and applied to study how to develop coarse-grained force fields for cis-poly(1,4-butadiene) from the atomistic simulation. We developed an iterative method for potential inversion from distribution functions for the polymer systems. Then, we analyzed the static character and dynamic character from atomistic simulation and coarse-grained (CG) simulation as a simple application, the results also testified the coarse-grained modeling is effective.
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Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Xuejin Li, Xiaojing Ma, Lei Huang, Haojun Liang,