面向聚合物加工工程的多尺度计算模拟.docVIP

  面向聚合物加工工程的多尺度计算模拟# 张云，崔树标，周华民** （华中科技大学材料成形与模具技术国家重点实验室） 5 10 15 20 25 30 35 40 摘要：计算模拟已经在聚合物设计、加工中发挥了重要作用。对聚合物加工过程的微观尺度、 介观尺度、宏观尺度的模拟方法以及各尺度间的衔接进行了综述。在微观尺度，MD 等微观 模拟方法在聚合物结构设计、复合材料设计等方面应用广泛，但是在面向聚合物加工的非平 衡态模拟时，其计算精度、力场模型都有待提高。介观尺度的粗粒化分子模拟方法非常适宜 模拟聚合物加工过程微结构形态演变，但其重要的参数需要从微观尺度的模拟获得，通过微 介观的耦合可实现简单流场下微结构形态演变的模拟，但是仍缺乏工程上的应用。在宏观尺 度，基于连续介质的模拟方法，已经较好解决了聚合物加工中的流动与传热问题，在工程应 用中三维模型还亟待发展以解决计算效率等问题。聚合物加工过程的宏观与微观、介观尺度 的贯通方法还非常不成熟，发展宏介观尺度贯通方法是实现高聚物加工性能定量预测的关 键。 关键词：聚合物加工；多尺度；计算模拟 中图分类号：TQ322.3； Multiscale computational simulation for Polymer Processing Engineering ZHANG Yun, CUI Shubiao, ZHOU Huamin (State Key Laboratory of Materials Processing and Die Mould Technology, Huazhong University of Science Technology) Abstract: Computational simulation has played an important role in polymer design and processing. Microscopic scale, mesoscopic scale, macroscopic scale simulation methods and conjunction technologies among various scales are reviewed. In the microscale, MD and other micro simulation methods are widely used for design of polymer structures and polymer composites, whereas their accuracies, force field models should be improved for polymer processing. Coarse grained molecular simulation methods in mesoscale are very suitable for the evolution simulation of microstructure morphology in polymer processing. However, there are lots of important parameters need to be obtained from microscale simulations. Evolutions of polymer morphology in simple flow field have been simulated by coupling microscope and mesoscope, whereas engineering applications for polymer processing have not been reported. In the macroscale, simulation methods based on the continuum model has perfectly applied for solving flow and heat transfer problems in engineering applications. It is also urgently to develop a three-dimensional model with a high computational efficiency. Technologies and methods connecting macroscope and microscope, mesoscope of polymer processing are still very immature, thus t