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Multi-scale modeling of hydrogen storage in metal-organic frameworks (MOFs)

Grant number: 19/15105-9
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): October 01, 2019
Effective date (End): September 30, 2020
Field of knowledge:Physical Sciences and Mathematics - Physics
Principal Investigator:Douglas Soares Galvão
Grantee:Raphael Matozo Tromer
Home 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)