Combining rule evaluation for the crossed interaction parameters in molecular-based, equations of state.

• Grant number: 24/08882-7
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: August 01, 2024
• End date: July 31, 2025
• Field of knowledge: Engineering - Chemical Engineering
• Principal Investigator: Luís Fernando Mercier Franco
• Grantee: Isabela Erdens Ribeiro
• Host Institution: Faculdade de Engenharia Química (FEQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Associated research grant: 18/02713-8 - Molecular dynamics of confined fluids: equilibrium and transport properties, AP.JP

Abstract

Equations of state are extremely relevant to chemical engineering for the calculation of mixtures properties, particularly in the separation process design. Molecular-based, equations of state entail a class of models of powerful predictive capacity considering the molecular interactions explicitly. Among the existent ones, SAFT (Statistical Associating Fluid Theory) has been attracting the scientific community. One of the last versions is the SAFT-VR Mie, which considers the Mie potential to model the interaction between spherical segments. The potential parameters can be fitted to experimental data (top-down approach) or by fitting ab initio results (bottom-up approach). For the prediction of mixture properties, pure component potential parameters are used within combining rules to compute the crossed interaction parameters. Nevertheless, there is no consensus in the literature on which combining rule is more adequate for this purpose. Within this context, this project aims at investigating the optimum combining rule for SAFT-VR Mie equation of state.