Analytical coarse-grained description for polymer melts.
Analytical coarse-grained description for polymer melts.
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聚合物熔体的分析粗粒度描述。
DOI：
10.1063/1.2404669
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发表时间：
2006
期刊：
影响因子：
--
通讯作者：
M. Guenza
中科院分区：
文献类型：
--
作者：
E. Sambriski;G. Yatsenko;M. Nemirovskaya;M. Guenza
本文从Ornstein-Zernike方程出发，在对关联函数的水平上，导出了粗粒聚合物熔融成相互作用的软胶粒液体的解析理论。由于它是解析的，所提出的粗粒化方法将是有用的，在开发多尺度建模程序，以模拟复杂的大分子流体。该理论的准确性进行了测试，其能力，以重现液体结构，给出的质量中心分子间总对相关函数。该理论被发现同意以及由分子动力学模拟的相互作用的胶体颗粒的液体中描述的在联合原子水平上的液体的分子动力学模拟预测的结构。作者进行模拟的液体相互作用的胶体粒子具有作为输入的潜在的分析总对相关函数通过执行超网链封闭近似。测试系统是具有增加的聚合度的链的聚乙烯熔体和具有不同化学结构的链的聚合物熔体。他们还讨论了采用不同的传统近似的内部和分子间单体结构因子的粗粒化过程的准确性的影响，以及高阶校正的相关性，他们的表达。
Starting from the Ornstein-Zernike equation the authors derive an analytical theory, at the level of pair correlation functions, which coarse grains polymer melts into liquids of interacting soft colloidal particles. Since it is analytical, the presented coarse-graining approach will be useful in developing multiscale modeling procedures to simulate complex fluids of macromolecules. The accuracy of the theory is tested by its capacity to reproduce the liquid structure, as given by the center-of-mass intermolecular total pair correlation function. The theory is found to agree well with the structure predicted by molecular dynamics simulations of the liquid described at the united atom level as well as by molecular dynamics simulations of the liquid of interacting colloidal particles. The authors perform simulations of the liquid of interacting colloidal particles having as input the potential obtained from their analytical total pair correlation function by enforcing the hypernetted-chain closure approximation. Tests systems are polyethylene melts of chains with increasing degrees of polymerization and polymer melts of chains with different chemical architectures. They also discuss the effect of adopting different conventional approximations for intra- and intermolecular monomer structure factors on the accuracy of the coarse-graining procedure, as well as the relevance of higher-order corrections to their expression.