面向高分子体系的新一代多尺度粗粒化模型与应用

利用在小分子体系和分子膜体系中发展起来的具有严格理论基础的多尺度粗粒化模型，将其在高分子体系中进行有针对性地拓展， 从而建立新一代高分子多尺度粗粒化模型和更有效预测高分子材料的结构与性能。与目前的原子模型的材料性能预测相比，在获得相同精度结果的同时，预测的相关性质在时间和空间尺度上有数量级的提升，为更准确预测高分子材料的性质提供了可能。这一问题的进展， 对高分子材料的理论，模拟研究， 和实际应用具有重要的学术意义和相当广阔的实际应用前景。

We try to develop a new generation model of coarse-grained model for polymer materials based on the statistical mechanics foundation of the consistent coordination of the corresponding automatic trajectory. The new coarse-grained model accelerates the molecular dynamics simulation by reducing the number of freedom degrees and smoothing the free energy landscape. By the aiding of atomic simulation, prediction of the properties of polymer materials will be achieved in more than one magnetite in time and length scale by the new coarse-grained model without losing the atomistic details. The new model will be a valuable tool to explore the new behavior of polymer materials beyond the traditional all atom models.