由单链性质生成非均匀熔体的多链构型
Generating multi-chain configurations of an inhomogeneous melt from the knowledge of single-chain properties
摘要：
平均场技术提供了一个相当准确的描述单链构象的空间不均匀的聚合物系统中含有界面或表面。然而，分子间的相关性，不描述的平均场的方法和不同分子之间的距离分布的信息丢失。基于与固体基质接触的精确平衡单链性质的知识，我们通过利用Auhl及其同事[J.Chem.Phys.119，12718（2003）]的填充算法生成多链构型，所述多链构型用作空间非均匀体系的分子动力学模拟的接近平衡的起始构型，即，限制在两个固体基底之间的薄聚合物膜。单链构象被填充到薄膜中，保持单链性质，同时使密度的局部波动最小化。通过监测分子间关联函数和密度波动的结构函数作为与限制性固体基质的距离的函数，研究了在填充过程中强制执行致密聚合物液体的近不可压缩性能够重新建立分子间相关性的程度。
英文摘要：
Mean-field techniques provide a rather accurate description of single-chain conformations in spatially inhomogeneous polymer systems containing interfaces or surfaces. Intermolecular correlations, however, are not described by the mean-field approach and information about the distribution of distance between different molecules is lost. Based on the knowledge of the exact equilibrium single-chain properties in contact with solid substrates, we generate multi-chain configurations that serve as nearly equilibrated starting configurations for molecular dynamics simulations by utilizing the packing algorithm of Auhl and co-workers [J. Chem. Phys. 119, 12718 (2003)] for spatially inhomogeneous systems, i.e., a thin polymer film confined between two solid substrates. The single-chain conformations are packed into the thin film conserving the single-chain properties and simultaneously minimizing local fluctuations of the density. The extent to which enforcing the near-incompressibility of a dense polymer liquid during the packing process is able to re-establish intermolecular correlations is investigated by monitoring intermolecular correlation functions and the structure function of density fluctuations as a function of the distance from the confining solid substrates.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
