Molecular Dynamics Simulation of Classical Thermosize Effects

Abstract

We present the first molecular dynamics simulations of classical thermosize effects for realistic molecular conditions and flows. The classical thermosize effect is the chemical potential difference induced between two different-sized channels that have different fluid transport processes. It can be generated by applying a temperature gradient within the different-sized domains, and in this article the system investigated is a combination of a microchannel and a nanochannel. Our molecular dynamics results are compared with a theoretical calculation of the induced chemical potential difference, and this yields useful new insight into diffusive transport in nonequilibrium gas flows.

Keywords:

• gas flow in micro/nano channels
• molecular dynamics
• rarefied gas dynamics
• thermosize effects

ACKNOWLEDGEMENTS

G.B. would like to thank the Scientific and Technological Research Council of Turkey (TUBITAK) for partial funding of this research. OpenFOAM is free to download from www.openfoam.org. JMR would like to thank the UK's EPSRC for funding under grant no. EP/I011927/1.

Color versions of one or more of the figures in the article can be found online at www.tandfonline.com/umte.