NOTICE: Due to a lapse in annual appropriations, most of this website is not being updated. Learn more.

Form submissions will still be accepted but will not receive responses at this time. Sections of this site for programs using non-appropriated funds (such as NVLAP) or those that are excepted from the shutdown (such as CHIPS and NVD) will continue to be updated.

U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

PUBLICATIONS

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
NIST Pub Series
NIST Interagency/Internal Report (NISTIR)
Pub Type
NIST Pubs

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 October 14, 2025)

Issues

If you have any questions about this publication or are having problems accessing it, please contact [email protected].

Created December 1, 2003, Updated June 2, 2021
Was this page helpful?