高分子粗粒化分子动力学模拟进展

Progress on Goarse-Grained Molecular Dynamics Simulation of Polymers

模拟与理论、实验相互补充,彼此验证,使我们在原子和分子尺度上理解相关实验现象中的微观物理机制。结合高性能计算机和计算技术的发展,模拟已发展成为独特的高分子科学研究手段,在高分子材料优化设计和性能与结构间的性能关系研究中起重要作用。高分子具有不同层次的结构,材料的性质和功能不仅取决于化学结构和分子性质,而且很大程度上取决于分子聚集状态,即相态结构。因此借助计算模拟深入认识材料在不同尺度(微观到宏观)结构与性能依赖关系,是未来材料实现虚拟设计的必经之路。但是目前的模拟计算要实现"终极目标"—聚合物多尺度连贯研究,需要完善不同尺度下模拟计算方法,建立不同尺度间的贯通,特别是建立衔接从微观到介观的结构及热力学自洽的系统粗粒化方法迫在眉睫。

Simulation, theory and experiment are complementary and cross-validated, which enables us to understand the microscopic origins for the macroscopic phenomena. With the novel computational powers and advanced computational technologies, computer simulation has become a powerful and unique tool for polymer science, and played an important role in the optimal design of polymer materials and the study of structure-property relationships. Polymers are characterized by a broad range of length and time scales, their properties as well as functions are therefore not only dependent on the molecular species composing the systems but also significantly on their condensed states or phase morphologies. From this reason computer simulations appear as a natural choice for gaining such deep understanding on the structure-property relationship in different scales, acting as a key step for the future material design. However,to bridge these disparate scales in the multiscale modeling of polymers,it is required to develop strategies for perfecting the simulation methods at these different scales and also for linking these scales so that various levels of simulations are coupled and fed back into each other. Among these, developing a structurally and thermodynamically consistent coarse-graining approach to bridge the gap between atomistic and mesoscopic simulation is extremely urgent.