期刊
JOURNAL OF CHEMICAL PHYSICS
卷 133, 期 16, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3499947
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资金
- National Science Foundation [CHE-0848243]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0848243] Funding Source: National Science Foundation
We present a new method for introducing stable nonequilibrium velocity and temperature gradients in molecular dynamics simulations of heterogeneous systems. This method extends earlier reverse nonequilibrium molecular dynamics (RNEMD) methods which use momentum exchange swapping moves. The standard swapping moves can create nonthermal velocity distributions and are difficult to use for interfacial calculations. By using nonisotropic velocity scaling (NIVS) on the molecules in specific regions of a system, it is possible to impose momentum or thermal flux between regions of a simulation while conserving the linear momentum and total energy of the system. To test the method, we have computed the thermal conductivity of model liquid and solid systems as well as the interfacial thermal conductivity of a metal-water interface. We find that the NIVS-RNEMD improves the problematic velocity distributions that develop in other RNEMD methods. (C) 2010 American Institute of Physics. [doi:10.1063/1.3499947]
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