Multi-scale Modeling of Hydrogen Storage in Metal-Organic Frameworks (MOFs)

• Grant number: 19/15105-9
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: October 01, 2019
• End date: November 30, 2023
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Douglas Soares Galvão
• Grantee: Raphael Matozo Tromer
• Host Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Associated research grant: 13/08293-7 - CCES - Center for Computational Engineering and Sciences, AP.CEPID

Abstract

In this project we intend to investigate hydrogen storage in some selected MOFs. The objective are:- To investigate the performance of different structures- To use artificial intelligence methods (such as, genetic ant ANT algorithms) to screen good candidate structures- To combine different techniques to address aspects at different scales (ab initio for small structures, monte carlo and molecular dynamics for large structures andmacroscale models with finite elements methods)