Knowledge of fluid thermophysical properties is vital for applications in industry, metrology, and environment. The tools of statistical mechanics (Monte Carlo or molecular dynamics simulation, calculation of virial coefficients from intermolecular potentials, etc.) can be used to supply data where experiments are infeasible or unavailable, to test theories and guide correlations, and in some cases to yield properties with greater accuracy than can currently be obtained from experiment. Properties of interest include vapor-liquid and solid-fluid equilibrium, fugacity and activity coefficients, virial coefficients to describe vapor nonideality, transport properties, dielectric constant, and refractive index. Systems of interest include water and aqueous mixtures (including electrolytes), atmospheric gases, mixtures with carbon dioxide, mixtures of molecules differing in size and/or polarity, and fluids such as water where quantum effects and/or multibody effects significantly affect the thermophysical properties.
Yang, S., Schultz, A.J., Kofke, D.A., Harvey, A.H., Interpreting Gas-Saturation Vapor-Pressure Measurements Using Virial Coefficients Derived from Molecular Models, J. Chem. Eng. Data 59, 3183 (2014).
Garberoglio, G., Jankowski, P., Szalewicz, K. Harvey, A.H., Fully quantum calculation of the second and third virial coefficients of water and its isotopologues from ab initio potentials, Faraday Discussions 212, 467 (2018).
Messerly, R.A., Gokul, N., Schultz, A.J., Kofke, D.A., Harvey, A.H., Molecular Calculation of the Critical Parameters of Classical Helium, J. Chem. Eng. Data, DOI 10.1021/acs.jced.9b00443 (2019).
carbon dioxide; molecular simulation; phase equilibria; statistical mechanics; thermodynamics; transport properties; virial coefficients; water