Scholarship 24/08657-3 - Equações de estado, Método de Monte Carlo - BV FAPESP
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Improvement of an equation of state for nonspherical molecules based on statistical mechanics

Grant number: 24/08657-3
Support Opportunities:Scholarships in Brazil - Scientific Initiation
Start date until: September 01, 2024
End date until: August 31, 2025
Field of knowledge:Engineering - Chemical Engineering
Principal Investigator:Luís Fernando Mercier Franco
Grantee:Luis Felipe Gabriel Zanardo
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 essential for obtaining thermodynamic properties. Among the mostrecent equations of state is Statistical Associating Fluid Theory (SAFT), which is derived from Statistical Mechanics. SAFT has a high predictive capacity and has been used in various molecular systems, including polymers and highly polar substances under high pressure. Recently, a new SAFT-type equation of state was proposed by Lopes and Franco for non-spherical particle systems, including geometries such as ellipsoids of revolution, sphero-cylinders and cylinders. By portraying the SAFT's spherical reference system as a non-spherical system, Lopes and Franco were able to increase the predictive capacity of the equation of state, improving the calculation of thermodynamic properties and the liquid-vapor equilibrium of linear hydrocarbons and perfluoroalkanes. However, the mathematical treatment of the non-spherical system was only possible, in principle, due to the approximations made to the free energy functionals from Onsager's theory, such as the Parsons-Lee decoupling, which decouples the translational degrees of freedom from the rotational ones. Although these approximations have been validated through Monte Carlo simulations on the canonical ensemble, they still restrict the system to regions of low density. With this in mind, the aim of this project will be to improve the Lopes and Franco equation of state by replacing or re-evaluating the approximations made by more rigorous and precise mathematical approaches. The results will be compared with data from the open literature and validated using Monte Carlo simulations.

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