Abstract
AbstractIn this work, we propose a new model to calculate viscosity of dense fluids based on the reference part of the Weeks–Chandler–Andersen perturbation theory. The reference fluid intermolecular interactions are given by a repulsive soft‐sphere potential. The viscosity is calculated by means of a Chapman–Enskog equation corrected to high densities coupled with a density‐ and temperature‐dependent effective diameter. The viscosity is also calculated by molecular dynamics simulations in a wide range of temperatures and densities for fluids interacting by repulsive soft‐spheres potential. These results, obtained from molecular dynamics, are used to optimize the parameters of the effective diameter equation. To compute the contribution due to attractive intermolecular interactions, we use a temperature‐dependent term, obtained by the Stokes–Einstein relation and the results published by Straub (1992) for the self‐diffusion coefficient. The proposed model correlated experimental viscosity data from literature with absolute deviations less than 4%. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 95: 79–87, 2003
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have