Yatsenko G, Sambriski E J, Nemirovskaya M A, Guenza M
Institute of Theoretical Science, Department of Chemistry, University of Oregon, Eugene, Oregon 97403, USA.
Phys Rev Lett. 2004 Dec 17;93(25):257803. doi: 10.1103/PhysRevLett.93.257803. Epub 2004 Dec 14.
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.
从液态理论出发,得到了对聚合物熔体及其混合物作为相互作用软胶体颗粒液体的分析描述。所推导的质心对关联函数无需可调参数,就能重现由联合原子分子动力学模拟计算得到的结果。这种粗粒度描述正确地衔接了微观和介观流体性质。通过计算得到的有效对势相互作用的软胶体颗粒的分子动力学模拟结果,与微观模拟数据和解析公式一致。