期刊
JOURNAL OF CHEMICAL PHYSICS
卷 137, 期 16, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4759504
关键词
-
资金
- Italian Ministry of Education, University and Research
We present a simple hybrid model for macromolecules where the single molecules are modelled with both atoms and coarse-grained beads. We apply our approach to two different polymer melts, polystyrene and polyethylene, for which the coarse-grained potential has been developed using the iterative Boltzmann inversion procedure. Our results show that it is possible to couple the two potentials without modifying them and that the mixed model preserves the local and the global structure of the melts in each of the case presented. The degree of resolution present in each single molecule seems to not affect the robustness of the model. The mixed potential does not show any bias and no cluster of particles of different resolution has been observed. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4759504]
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据