从结构信息出发获取胶体-聚合物混合物热力学性质的一种途径

中文摘要 AI 辅助

液态理论建立了微观结构与宏观热力学行为之间的基本联系。本文开发了一种框架，可直接从结构关联关系预测热力学性质与相行为，输入可采用径向分布函数或静态结构因子。该方法从单一热力学状态点获得的结构信息构建自由能泛函，无需明确知晓底层相互作用势，规避了复杂流体建模中的核心难题——有效相互作用常未知或依赖近似。我们在多种模型流体（包括胶体与胶体-聚合物系统）上验证了该框架，预测结果与分子模拟数据吻合良好。结果表明，单一状态点的结构信息足以预测系统更广泛的热力学响应，这为直接从实验测量的结构推断相行为开辟了途径，即便微观相互作用并非先验已知。

英文摘要

Liquid-state theory provides a fundamental connection between microscopic structure and macroscopic thermodynamic behaviour. Here, we develop a framework for predicting thermodynamics and phase behaviour directly from structural correlations, using either radial distribution functions or static structure factors as input. The approach constructs a free-energy functional from structural information obtained at a single thermodynamic state point, without requiring explicit knowledge of the underlying interaction potentials. This circumvents a central difficulty in modelling complex fluids, for which effective interactions are often unknown or rely on approximations. We demonstrate the framework for a range of model fluids, including colloidal and colloid--polymer systems, with predictions in good agreement with molecular simulation data. The results show that structural information at a single state point can provide sufficient information to predict the broader thermodynamic response of a system. This establishes a route toward inferring phase behaviour directly from experimentally measured structure, even when the microscopic interactions are not known a priori.

发表机构

• University of Turku（图尔库大学）
• Loughborough University（拉夫堡大学）

机构由 AI 辅助整理，请以论文原文为准。