Computer simulation and interpretation of the transport coefficients of the Lennard Jones model fluid

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This work examines the transport coefficients of the Lennard-Jones model fluid, building on previous studies of its thermodynamic state variables, which have been accurately calculated using recent fundamental equations of state. While simulation studies on transport coefficients are limited and often focus on only a few state points, comprehensive investigations have been conducted on model fluids like hard spheres and square wells by various researchers. However, there is a scarcity of publications reporting simulation data for non-polar molecular fluids. Previous examinations of the Lennard-Jones model fluid's transport coefficients have been carried out by several authors, focusing primarily on the self-diffusion coefficient and viscosity, with some also addressing thermal conductivities. Notably, bulk viscosity remains underexplored. The uncertainties in prior simulation data have often been significantly larger than those typically found in experimental results for real fluids. This work aims to determine the transport coefficients with near-experimental uncertainties through equilibrium molecular dynamics simulations, contributing valuable insights to the understanding of this model fluid's behavior.