A study regarding the interaction between fluids and porous materials using reactive potentials

• Grant number: 24/15263-1
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: January 01, 2025
• End date: December 31, 2025
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Ricardo Paupitz Barbosa dos Santos
• Grantee: Thiago José Thomé
• Host Institution: Instituto de Geociências e Ciências Exatas (IGCE). Universidade Estadual Paulista (UNESP). Campus de Rio Claro. Rio Claro , SP, Brazil

Abstract

We propose a study regarding porous materials in which we will investigate their mechanical properties and interactions with different fluids. One of the interests is to apply atomistic molecular dynamics methods using reactive potentials in the study of such systems. Special attention will be directed towards the possibility of creation of membranes for the separation of gases, or saline solutions in water regarding the possibility of desalination. For this study we are going to use, initially, reactive potentials like Airebo and ReaxFF, which are quite well tested for the description of several structures with large number of atoms. In a more advanced stage the student will hav ethe opportunity to familiarize with basic theoretical techniques for a quantum description of porous systems of interest, specially focusing on the Density Functional Theory(DFT) and the Tight Binding Appoximation(DFTB).