Analytical soft-core potentials for macromolecular fluids and mixtures.
Analytical soft-core potentials for macromolecular fluids and mixtures.
复制标题
大分子流体和混合物的分析软核势。
DOI：
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发表时间：
2004
影响因子：
8.6
通讯作者：
M. Guenza
中科院分区：
文献类型：
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作者：
G. Yatsenko;E. Sambriski;M. Nemirovskaya;M. Guenza
从液态理论出发，得到了聚合物熔体及其混合物作为相互作用的软胶体颗粒的液体的解析描述。导出的质心对关联函数没有可调的参数重现那些计算从联合原子分子动力学模拟。粗粒度的描述正确地桥接微观和介观流体性质。通过计算的有效对势的软胶体粒子相互作用的分子动力学模拟是一致的微观模拟和解析公式的数据。
An analytical description of polymer melts and their mixtures as liquids of interacting soft colloidal particles is obtained from liquid-state theory. The derived center-of-mass pair correlation functions with no adjustable parameters reproduce those computed from united atom molecular dynamics simulations. The coarse-grained description correctly bridges micro- and mesoscopic fluid properties. Molecular dynamics simulations of soft colloidal particles interacting through the calculated effective pair potentials are consistent with data from microscale simulations and analytical formulas.