Configurational temperature profile in confined fluids. II. Molecular fluids
TL;DR: In this paper, configurational expressions of the temperature were applied to the calculation of temperature profiles within a confined atomic fluid, and these expressions were then used in nonequilibrium molecular dynamics (NEMD) simulations of fluids undergoing planar Poiseuille flow.
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Abstract: In an earlier paper, we applied configurational expressions of the temperature to the calculation of temperature profiles within a confined atomic fluid. This paper focuses on the application of these expressions to confined molecular fluids using ethane and hexane as examples. We first give configurational expressions for the temperature for these constrained systems. The configurational temperature profiles so obtained are compared to the kinetic temperature calculated using the equipartition principle, in equilibrium systems. These expressions are then used in nonequilibrium molecular dynamics (NEMD) simulations of fluids undergoing planar Poiseuille flow. We show that these configurational expressions provide a direct and accurate determination of the temperature profile for these systems.
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Citations
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References
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Pressure tensor for inhomogeneous fluids
TL;DR: A simple, efficient, and general statistical mechanical technique for calculating the pressure tensor of an atomic fluid, applied to the case of planar Poiseuille flow through a narrow slit pore, and the results indicate that the technique is accurate and relatively efficient.
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Departure from navier-stokes hydrodynamics in confined liquids
TL;DR: In this paper, nonequilibrium molecular dynamics (NEMD) is used to simulate an atomic liquid undergoing gravity-fed flow down a narrow channel and the heat flux profile does not agree with the cubic profile predicted by Navier-Stokes hydrodynamics.
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Dynamical Approach to Temperature
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Poiseuille flow of Lennard-Jones fluids in narrow slit pores
Karl P. Travis,Keith E. Gubbins +1 more
TL;DR: In this paper, nonequilibrium molecular dynamics simulations of simple fluids undergoing planar Poiseuille flow in a slit pore only a few molecular diameters in width are presented.
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