| Grant number: | 13/09536-0 |
| Support Opportunities: | Scholarships abroad - Research |
| Start date: | September 10, 2013 |
| End date: | March 09, 2014 |
| Field of knowledge: | Physical Sciences and Mathematics - Physics - Condensed Matter Physics |
| Principal Investigator: | Ricardo Paupitz Barbosa dos Santos |
| Grantee: | Ricardo Paupitz Barbosa dos Santos |
| Host Investigator: | Adrianus Cornelis Theodorus Van Duin |
| Host Institution: | Instituto de Geociências e Ciências Exatas (IGCE). Universidade Estadual Paulista (UNESP). Campus de Rio Claro. Rio Claro , SP, Brazil |
| Institution abroad: | Pennsylvania State University, United States |
Abstract The goal of this project is to make a study about the application and the development of parameters for the reactive potential REAXFF in the study of nanostructures. During the development of this project, we will go further with a previously established scientific collaboration with the group of professor Adri C.T. van Duin from Penn State University. During this period, I will have the opportunity to participate in the development of new parameters, with the aim of broadening the reach of REAXFF applications to problems which include the interaction of organic molecules with metallic or semi-metallic materials. Our approach to this development will include the use of DFT and Molecular Mechanics methods using the methodology created by professor van Duin, who is the inventor of REAXFF. (AU) | |
| News published in Agência FAPESP Newsletter about the scholarship: | |
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