Abstract
Recent investigations have demonstrated the merit of quantum mechanically determined molecular parameters and new combination rules in equation of state (EOS) models. In this paper we study several perturbation theory models for application in a predictive EOS. Two models have been compared, namely, the perturbation theory with a spherical reference and an approach where the free energy has been fitted directly to molecular simulation results of certain polar fluids. We apply both methods without adjustable binary parameters. A comparison with experimental phase equilibirum data reveals that both models have strengths and weaknesses. This insight leads to an improved perturbation theory based EOS model that performes better than the two preceding ones and is likely to lend itself to further improvements in the future.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
