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Molecular Dynamics Study of the Solubility of Oxygen in Liquid Pyridine

Published

Author(s)

Raymond D. Mountain

Abstract

The solubility of oxygen in liquid pyridine is estimated using molecular dynamics to evaluate the chemical potential of the gas molecule in the liquid. The Kirkwood charging method is used with empirical potentials that generate reliable equations of state for the pure components and sixth order mixing rules to obtain the oxygen-pyridine interactions. The computed value of the solubility is 120 times smaller than the experimental value when mixing rule parameters are used. A set of potential parameters that result in the predicted solubility close to the experimental value are not accessible via the usual mixing rules.
Citation
NIST Interagency/Internal Report (NISTIR) - 7075
Report Number
7075

Keywords

Kirkwood charging, mixing rules, molecular dynamics, oxygen, pyridine, solubility

Citation

Mountain, R. (2003), Molecular Dynamics Study of the Solubility of Oxygen in Liquid Pyridine, NIST Interagency/Internal Report (NISTIR), National Institute of Standards and Technology, Gaithersburg, MD (Accessed March 2, 2024)
Created December 1, 2003, Updated June 2, 2021