Derivative Properties Data for Hydrogen-Ethylene Supercritical Mixtures Using a SAFT EoS and a SAFT Force Field
RAC Bartolomeu and JT Lopes and MBM Spera and LFM Franco, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 65, 5735-5742 (2020).
Hydrogen is a promising component for a more sustainable world, but its wide application depends upon the development of new technologies and processes. Therefore, a reliable set of thermodynamic properties is of paramount importance. Statistical mechanics provides the necessary tools to build very accurate molecular-based models for a given interaction potential. Statistical associating fluid theory (SAFT) entails a family of such models. From such molecular-based equations of state, new coarse-grained force fields can be derived for molecular simulations. In this work, we applied the SAFT-gamma Mie force field to generate extensive data for derivative properties of supercritical hydrogen- ethylene mixtures at 300 K, comparing the results with the SAFT-VR Mie equation of state.
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