介电非均匀性离子型高分子软凝聚态体系的低标度模拟研究

离子型高分子与生命科学、材料科学、能源科学以及医学等领域的研究密切相关；其应用领域众多，前景广阔。由于离子组分之间静电作用的长程性和复杂性，“离子型高分子结构及动力学性质与其多样性性能内在关联的根本性理解”成为世界科学研究的热点与难点，并被列入当今高分子科学研究的十大挑战。研究静电作用影响离子型高分子软凝聚态体系性质的微观机理，具有重要的科学意义和工业价值。.本项目拟发展适于考察介电非均匀性（响应性）离子型高分子体系静电作用的高效低标度模拟算法，以全新角度，从“静电关联和离子溶剂化效应的耦合机制”及其与“高分子链内、链间作用”的协同效应出发，在分子尺度研究静电作用影响离子型高分子软凝聚态体系结构、热力学及动力学性质的微观机理，及其所对应的普遍与特殊性规律。本项目力图为离子型高分子软凝聚态体系新理论模型及电解质新理论模型的建立提供依据，并为相关实验研究以及新功能材料的发展提供可靠的指导。

Ion-containing polymers are essential in life science, material science, energy science, and medical science, and have found their current and potential applications in many areas of science and technology. Due to the long-range and complex nature of the electrostatic interaction between ionic components, “the fundamental understanding of the intrinsic correlations between the structure/dynamic properties and the diverse functions of ion-containing polymers” has become a hot and difficult scientific issue in the world, and has been regarded as one of the top ten current challenges by the polymer science community. Therefore, it is of great scientific significance and industrial value to elucidate the underlying mechanisms for the effects of electrostatic interactions on the structural, thermodynamic and dynamic properties of the soft-condensed system of ion-containing polymers..In this project, we aim to develop novel, effective low-scaling computer simulation methods that can account for the electrostatic interactions in the inhomogeneous dielectric (response) soft-condensed system of ion-containing polymers, and investigate the mechanism of coupling effects between electrostatic correlation and ion salvation, as well as its synergistic effect with intra/inter-chain interactions of polymers. We will clarify the microscopic mechanism for the effects of electrostatic interactions on the structural, thermodynamic and dynamic properties of the soft-condensed system of ion-containing polymers on the molecular scale, and reveal the relative general and/or special principles. Our work can provide insights into the development of new theoretical models for soft-condensed system of ion-containing polymers and electrolytes, and confer reliable guidance for the relative experimental studies and novel functional material designing.