Thermal conductivity simulations using thermostatted fluid walls

Juraivan Ratanapisit, D. of Chemical Eng., F. of Eng., PSU.
Dennis J. Isbister, School of Physics, U. of New South Wales, Australia
James F. Ely, D. of Chemical and Petroleum Refining Eng., Colorado School of Mines, Golden, Colorado, USA.
Andres Baranyai, Laboratory of Theoretical Chemistry, Eotvos U., Hungary

Presented : Regional Symposium on Chemical Engineering 1999, Nov. 22-29, 1999, B.P. Smila Beach Hotel, Songkhla, Thailand
Key words : molecular dynamics simulations, thermal conductivity, nose-hoover algorithm, NEMD

Thermal conductivity based on Baranyai's fluid wall method has been investigated and modi-fied to be able to employ a large time step. The attractive part of this algorithm is its simplicity and homogeneity compared to other algorithms which introduce artificial forces into the system. This molecular dynamics approach provides an a much more economical way of calculating thermal con-ductivity than general non-equilibrium molecular dynamics such that it is possible to estimate thermal conductivity in one or two molecular dynamics runs by using small thermal reservoirs.

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