Molecular dynamics of confined fluids: derivative properties calculation

• Grant number: 21/11524-7
• Support Opportunities: Scholarships abroad - Research Internship - Scientific Initiation
• Start date: January 01, 2022
• End date: February 28, 2022
• Field of knowledge: Engineering - Chemical Engineering
• Principal Investigator: Luís Fernando Mercier Franco
• Grantee: Kieran Kubota
• Supervisor: Abbas Dehghani Firoozabadi
• Host Institution: Faculdade de Engenharia Química (FEQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Institution abroad: Reservoir Engineering Research Institute (RERI), United States
• Associated to the scholarship: 21/02076-0 - Nanoconfined fluids derivative properties calculation, BP.IC

Abstract

The confinement effect is usually neglected in most of the traditional engineering calculations, although it is becoming more relevant for modeling systems involving petroleum reservoirs, batteries' electrodes, biological cells, nanofluidics, and other applications. This phenomenon occurs in a space-time scale that makes it really challenging to approach experimentally. The confinement effect affects the particle distribution within the pore and makes it inhomogeneous. These systems properties make molecular dynamics a very interesting technique to understand the particle behavior and to calculate equilibrium and transport properties. The confinement effect also affects the pressure calculation, the attractive explicit wall potential implies negative values for the pressure, which may lead to negative isothermal compressibilities. Another modeling strategy is to consider implicit walls, in this case, the pressure behavior remains unclear.The project aims to calculate the derived properties fluids in confined systems, and understand the effects of the confinement on its properties. (AU)