- 【Updated on May 12, 2025】 Integration of CiNii Dissertations and CiNii Books into CiNii Research
- Trial version of CiNii Research Automatic Translation feature is available on CiNii Labs
- Suspension and deletion of data provided by Nikkei BP
- Regarding the recording of “Research Data” and “Evidence Data”
A gentler approach to RNEMD: Nonisotropic velocity scaling for computing thermal conductivity and shear viscosity
-
- Shenyu Kuang
- University of Notre Dame Department of Chemistry and Biochemistry, , Notre Dame, Indiana 46556, USA
-
- J. Daniel Gezelter
- University of Notre Dame Department of Chemistry and Biochemistry, , Notre Dame, Indiana 46556, USA
Search this article
Description
<jats:p>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.</jats:p>
Journal
-
- The Journal of Chemical Physics
-
The Journal of Chemical Physics 133 (16), 164101-, 2010-10-22
AIP Publishing
- Tweet
Details 詳細情報について
-
- CRID
- 1361699995118418048
-
- ISSN
- 10897690
- 00219606
-
- Data Source
-
- Crossref