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In silico screening and understanding of advanced nano-materials for molecular capture related to clean energy applications

Grant number: 13/50381-0
Support type:Regular Research Grants
Duration: November 01, 2013 - October 31, 2016
Field of knowledge:Physical Sciences and Mathematics - Chemistry
Cooperation agreement: Consortium of Alberta, Laval, Dalhousie and Ottawa (CALDO)
Principal Investigator:Munir Salomao Skaf
Grantee:Munir Salomao Skaf
Principal investigator abroad: Tom Woo
Institution abroad: University of Ottawa (uOttawa), Canada
Home Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Associated research grant:13/08293-7 - CCES - Center for Computational Engineering and Sciences, AP.CEPID

Abstract

Computer simulations benefit many areas of science and engineering. For example, we often see their use in the design of new air planes and automobiles. The realm of nanotechnology is no different, except that the simulations are at the molecular and atomic scale. Molecular simulation, as it is called, has developed into an indispensable tool to probe the atomic details of phenomena that are often difficult or impossible to probe experimentally. This sort of atomic levei detail can often provide the insights needed to accelerate the timelines of research and discovery in the nano-sciences. This proposed exchange brings together leading research groups in molecular simulation, from UNICAMP and CALDO, in order to share their expertise to more effectively tackle important problems of technological and environmental importance. More specifically, we propose extensive use of molecular simulations at the quantum and classical levels of description, combined with high-throughput computational screening techniques, in order to investigate metal-organic frameworks (MOFs) in applications such as gas storage and separation. This exchange will also enable the groups to share their expertise as to expand each other's repertoire of simulation methods. This will have the long term benefit of enabling ali groups to tackle a broader range of problems, particularly in the diverse and growing field of nanomaterials. (AU)