复合材料与界面纳米结构热传导问题分子动力学与连续介质跨尺度耦合模型与算法

1、复合材料与界面纳米结构热传导问题分子动力学与连续介质跨尺度耦合模型与算法A Molecular Dynamics-Continuum Coupled Model for Heat Transfer in Composite MaterialsCao Liqun1 Huang Jizu2（1.Academy of Mathematics and Systems Science；2.Institute of Software Chinese Academy of Sciences ）：The heat transfer problem in composite materials has been

2、 investigated which contain the nano-scale interface. A molecular dynamics-continuum coupled model is developed to study the heat transport from the macro- to the micro-scales. The model includes four major steps：（ 1）A reverse non-equilibrium molecular dynamics （ RNEM）D is used to calculate some phy

3、sical parameters such as the thermal conductivities on the interface.（ 2）Thehomogenization method is applied to compute the homogenized thermal conductivities of composite materials. （ 3） the temperature field in the global structure of composite materials is computed with the multiscale asymptotic

4、method for the macroscopic heat transfer equation. （4）A molecular dynamics-continuum coupled modelhas been developed to reevaluate the temperature field of composite materials ，in particular ，the local temperature field near the interface. The numerical results in one-，two- and three-dimensional str

5、uctures of composite materials including the nano-scale interface are given.Good agreement has been achieved between the numerical results of the proposed coupled algorithm and those of the full MD simulation， demonstrating the accuracy of thepresent method and its potential applications in the thermal engineering of composite materials.s：A molecular dynamics-continuum coupled model； Heat transfer ； Multiscale asymptotic expansion ； Molecular dynami