发表机构
Johannes Gutenberg-Universität Mainz（约翰内斯·古腾堡美因茨大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文构建了适用于不同缠结区聚合物系统的DSCFT迁移率函数，通过与MD模拟对比验证其精度，还研究了关联随机电流对相分离过程的影响，为聚合物结构形成研究提供了更准确的理论工具。
AI 中文摘要
动态自洽场理论（DSCFT）是研究非均匀聚合物系统结构形成的高效连续介质框架，但其预测精度取决于非局部迁移率的选择。本文基于Kremer-Grest模型的分子动力学（MD）模拟与分析性缠结理论，从单链结构因子的弛豫动力学出发，构建了中等缠结与强缠结均聚物及二嵌段共聚物系统的迁移率函数。将单链迁移率组合后，所得DSCFT可描述通量对局部链密度的依赖关系。随后将该理论应用于对称均聚物共混物及二嵌段共聚物熔体淬灭进入（微）相分离区域后的旋节线分解过程，系统对比了DSCFT与MD模拟的预测结果。研究发现，源自单链动力学的迁移率函数比传统德拜型迁移率能更准确地复现结构形成动力学。此外，本文还研究了添加符合涨落-耗散关系的关联随机电流（噪声）的影响：低噪声水平下，这类电流可生成平衡初始状态并促进缺陷退火；但高噪声水平下，非线性效应会导致DSCFT与MD模拟结果出现偏差。
英文摘要
Dynamic self-consistent field theory (DSCFT) provides an efficient continuum framework for studying structure formation in inhomogeneous polymer systems, but its predictive accuracy depends on the choice of the nonlocal mobilities. Here, we construct mobility functions for moderately and strongly entangled homopolymer and diblock copolymer systems from the relaxation dynamics of single-chain structure factors, based on molecular dynamics (MD) simulations of the Kremer-Grest model and analytical reptation theory. Single- chain mobilities are combined such that the resulting DSCFT accounts for the dependence of fluxes on local chain densities. The theory is then applied to the spinodal decomposition of symmetric homopolymer blends and diblock copolymer melts following a quench into the (micro)phase-separation regime. Predictions of DSCFT are systematically compared with MD simulations. Mobility functions derived from single-chain dynamics are found to reproduce the kinetics of structure formation more accurately than conventional Debye-type mobilities. We additionally investigate the influence of adding stochastic currents (noise) that are correlated according to the fluctuation-dissipation relation. At low noise levels, they enable the generation of equilibrium initial states and facilitate defect annealing. At high noise levels, however, nonolinear effects lead to discrepancies between DSCFT and MD simulations.
