Derivative Properties Data for Hydrogen-Ethylene Supercritical Mixtures Using a SAFT EoS and a SAFT Force Field

Author(s)

Bartolomeu, Rodrigo A. C. ; Lopes, Joyce T. ; Spera, Marcelle B. M. ; Franco, Luis F. M.

• Document type: Journal article
• Source: JOURNAL OF CHEMICAL AND ENGINEERING DATA; v. 65, n. 12, p. 8-pg., 2020-12-10.

Abstract

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. (AU)

• FAPESP's process: 18/02713-8 - Molecular dynamics of confined fluids: equilibrium and transport properties
• Grantee: Luís Fernando Mercier Franco
• Support Opportunities: Research Grants - Young Investigators Grants