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A Continuum-Atomistic Simulation of Heat Transfer in Micro- and Nano-Flows



J Liu, S Chen, Xiaobo Nie, M O. Robbins


We develop a hybrid atomistic-continuum scheme for simulating micro- and nano- flows with heat transfer. The approach is based on spatial ''domain decomposition'' in which molecular dynamics (MD) is used in regions where atomistic details are important, while classical continuum fluid dynamics is used in the remaining regions. The two descriptions are matched in a coupling region where we ensure continuity of mass, momentum, energy and their fluxes. The scheme for including the energy equation is implemented in 1-D and 2-D, and used to study steady and unsteady heat transfer in channel flows with and without nano roughness. Good agreement between hybrid results and analytical or pure MD results is found, demonstrating the accuracy of this multiscale method and its potential applications in thermal engineering.
Journal of Computational Physics


heat transfer, hybrid method, molecular dynamics simulation


Liu, J. , Chen, S. , Nie, X. and Robbins, M. (2021), A Continuum-Atomistic Simulation of Heat Transfer in Micro- and Nano-Flows, Journal of Computational Physics (Accessed July 23, 2024)


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Created October 12, 2021