Derivation of coarse-grained potential for polyethylene

Hiroo Fukunaga; Takeshi Aoyagi; Jun-ichi Takimoto; Masao Doi

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Derivation of coarse-grained potential for polyethylene

机译：聚乙烯的粗粒度电势的推导

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We propose a new method to derive a set of coarse-grained potentials for polyethylene from atomistic molecular model. While the coarse-grained potentials for bond length, bond angle and torsion associated with the coarse-grained units were calculated directly from the distribution functions, the coarse-grained potentials for non-bonded units were evaluated as a sum of the two terms each having entropic and enthalpic origin. Using the set of coarse-grained potentials, the distribution functions and radius of gyration were reproduced over wide temperature range.

机译：我们提出了一种新的方法，可以从原子分子模型中获得一组聚乙烯的粗粒度电势。虽然直接从分布函数计算了与粗粒单元相关的键长，键角和扭转的粗粒电势，但将非粘合单元的粗粒电势作为两个项的总和进行了评估熵和焓的起源。使用该组粗粒度电势，可在较宽的温度范围内再现分布函数和回转半径。

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《Computer physics communications》 |2001年第3期|共3页
作者
Hiroo Fukunaga; Takeshi Aoyagi; Jun-ichi Takimoto; Masao Doi;
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正文语种 eng
中图分类计算机的应用;
关键词
polyethylene; coarse-grained potential; molecular dynamics simulation;

机译：聚乙烯;粗粒电势;分子动力学模拟;

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1. Derivation of coarse-grained potential for polyethylene [J] . Hiroo Fukunaga, Takeshi Aoyagi, Jun-ichi Takimoto, Computer physics communications . 2001,第1a3期

机译：聚乙烯的粗粒度电势的推导
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Derivation of coarse-grained potential for polyethylene

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