Configurational temperature profile in confined fluids. I. Atomic fluid

Abstract

Two configurational expressions for the temperature are applied to the calculation of temperature profiles within a confined atomic fluid in a narrow slit pore. The configurational temperatures profiles so obtained are compared to the kinetic temperature, calculated from the equipartition principle, in equilibrium (EMD), and nonequilibrium molecular dynamics (NEMD) simulations of planar Poiseuille flow. We show that one of the configurational expressions exhibits a system-size dependence which prevents its application to the determination of high-resolution temperature profiles. The other expression yields good agreement with the kinetic temperature profile in both equilibrium and nonequilibrium systems. Show more