(346ba) Virial Coefficients As a Route from Molecular Models to Accurate Thermodynamic Models
AIChE Annual Meeting
2020
2020 Virtual AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)
Wednesday, November 18, 2020 - 8:00am to 9:00am
We demonstrate with two types of applications: (a) Using a semi-empirical model, we generate an equation of state for a multicomponent mixtures, with exact description of composition dependence. This wonât yield results better than experiment, but it is preferable to other thermodynamic models at conditions where it is converged. We pursue a systematic, comprehensive effort to apply these methods to TraPPE potentials for a collection of 4 species - nitrogen, oxygen, carbon dioxide and ammonia and their mixtures. (b) Using highly accurate ab initio potentials, we generate an equation of state that exceeds the accuracy of what is possible experimentally. We examine the accuracy of ab intio virial coefficients for He-4 which are based on accurate first-principles 2- and 3-body molecular models from the literature and are generated using path-integral Monte Carlo (PIMC) calculations. We show that these coefficients can be used make predictions of pressure which are consistent with, and more precise than those obtained from experiment. We also compare the predictions of speed of sound against those from experiment.