a molecular dynamics-continuum coupled model for heat transfer in composite materials

ISCAS OpenIR

	a molecular dynamics-continuum coupled model for heat transfer in composite materials
	Huang Jizu; Cao Liqun; Yang Sam
	2012
发表期刊	Multiscale Modeling and Simulation
ISSN	1540-3459
卷号	10 期号:4 页码:1292-1316
摘要	The heat transfer problem in composite materials containing nanoscale interfaces is investigated. A molecular dynamics-continuum coupled model is developed to study heat transport from the macro- to the microscales. The model includes four major steps: (1) A reverse nonequilibrium molecular dynamics (RNEMD) method is used to calculate some physical parameters such as the thermal conductivities on the interface. (2) The homogenization 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 method for the macroscopic heat transfer equation. (4) A molecular dynamics-continuum coupled model is developed to reevaluate the temperature field of composite materials, in particular, the local temperature field near the interface. Numerical results in one-, two-, and three-dimensional structures of composite materials including the nanoscale interface are given. Good agreement is achieved between the numerical results of the proposed coupled algorithm and those of the full molecular dynamics simulation, demonstrating the accuracy of the present method and its potential applications in thermal engineering of composite materials. © 2012 SIAM.; The heat transfer problem in composite materials containing nanoscale interfaces is investigated. A molecular dynamics-continuum coupled model is developed to study heat transport from the macro- to the microscales. The model includes four major steps: (1) A reverse nonequilibrium molecular dynamics (RNEMD) method is used to calculate some physical parameters such as the thermal conductivities on the interface. (2) The homogenization 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 method for the macroscopic heat transfer equation. (4) A molecular dynamics-continuum coupled model is developed to reevaluate the temperature field of composite materials, in particular, the local temperature field near the interface. Numerical results in one-, two-, and three-dimensional structures of composite materials including the nanoscale interface are given. Good agreement is achieved between the numerical results of the proposed coupled algorithm and those of the full molecular dynamics simulation, demonstrating the accuracy of the present method and its potential applications in thermal engineering of composite materials. © 2012 SIAM.
收录类别	EI
关键词	Composite Materials Finite Element Method Heat Transfer Homogenization Method Interfaces (Materials) Nanotechnology Numerical Methods Structure (Composition) Temperature Thermal Conductivity Of Solids
部门归属	(1) Institute of Computational Mathematics and Scientific/Engineering Computing Academy of Mathematics and Systems Science Chinese Academy of Sciences Beijing 100190 China; (2) Institute of Software Chinese Academy of Sciences Beijing 100190 China; (3) LSEC Institute of Computational Mathematics and Scientific/Engineering Computing Chinese Academy of Sciences Beijing 100190 China; (4) CSIRO Materials Science and Engineering Division Private Bag 33 Clayton South MDC VIC 3169 Australia
语种	英语
WOS记录号	WOS:000312702100007
引用统计
内容类型	期刊论文
URI标识	http://ir.iscas.ac.cn/handle/311060/15112
专题	中国科学院软件研究所
推荐引用方式 GB/T 7714	Huang Jizu,Cao Liqun,Yang Sam. a molecular dynamics-continuum coupled model for heat transfer in composite materials[J]. Multiscale Modeling and Simulation,2012,10(4):1292-1316.
APA	Huang Jizu,Cao Liqun,&Yang Sam.(2012).a molecular dynamics-continuum coupled model for heat transfer in composite materials.Multiscale Modeling and Simulation,10(4),1292-1316.
MLA	Huang Jizu,et al."a molecular dynamics-continuum coupled model for heat transfer in composite materials".Multiscale Modeling and Simulation 10.4(2012):1292-1316.