Thermal conductivity of the Lennard-Jones fluid: An empirical correlation

Abstract

In this work, is presented an empirical correlation on the thermal conductivity of the Lennard-Jones fluid based on extensive non-equilibrium molecular dynamics simulations results (103 points). Finite size and cutoff radius effects are investigated and taken into account to develop the correlation. This last, composed of low density, residual and critical enhancement contributions, is built for a wide range of thermodynamics states, even at the vicinity of the critical point, and yields an average absolute deviation of 1.29 % compared to our simulations. In addition, a careful analysis of the different contributions to the microscopic flux is carried out which sheds light on the underlying mechanism of the results. Finally, are discussed the limitations of the proposed model when applied to real simple fluids and mixtures using a standard corresponding states scheme and the van der Waals one-fluid approximation.2

Non-equilibrium molecular dynamics simulations of the thermal transport properties of Lennard-Jones fluids using configurational temperatures

“…Our values are within the range of those reported in previous works [40]. The thermal conductivities reflect the di↵erences between the temperatures reported above.…”

Multi-scale homogenization procedure for continuum–atomistic, thermo-mechanical problems

“…An account of difficulties that arises in computation of conductive processes is treated thoroughly in Choi and Maruyama [26]. The readers are also referred to the works of Hafskjold et al [27], Ikeshoji and Hafskjold [28], Mountain and MacDonald [29] and Bugela and Galliero [30] for a detailed discussion of heat fluxes and the methodology used in the implementation of the procedure. The resulting thermo-mechanical model is implemented through the following coupled thermo-mechanical simulation algorithm.…”

Molecular dynamics simulation on flows in nano-ribbed and nano-grooved channels

“…Transport properties are difficult to define experimentally or with relations from classical fluid dynamics, especially when extensive shear stresses or non-linearities are present [32,33]. Apart from individual calculations for each one of the three transport properties [34][35][36][37][38][39] diffusion coefficient has been calculated with molecular dynamics simulations and connected with shear viscosity [40], as well as with thermal conductivity [41] through classical algebraic relations.…”