Molecular dynamics simulation data of self-diffusion coefficient for Lennard–Jones chain fluids

• DOI: 10.1016/j.fluid.2004.04.007
• Publication Date: 2004-06-28T11:22:32Z
• Authors: R.A. Reis; F.C. Silva; R. Nobrega; J.Vladimir Oliveira; F.W. Tavares
• Keywords: 02 engineering and technology; 0210 nano-technology

Abstract The knowledge of the diffusion coefficient of a molecule in dense fluids at a given density and temperature plays an important role in many chemical processes. Molecular dynamics (MD) simulation has been recognized as a useful tool to provide exact results of theoretical models, thus affording a database for the development of empirical models that can be readily accessible for engineering purposes. The aim of this work is to provide self-diffusion coefficient data from MD simulation for freely jointed Lennard–Jones (LJ) chain fluids of lengths 2, 4, 8, and 16 at the reduced densities ranging from 0.1 to 0.9 and at the reduced temperature interval of 1.5–4. Based on both Chapman–Enskog formalism and MD simulation data, we propose an equation to calculate self-diffusion coefficients of polyatomic fluids. The new model represents the self-diffusion coefficients with an absolute average deviation (AAD) of 15.3%.