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Development and applications for reactive potentials in the study of molecular systems

Grant number: 13/09536-0
Support Opportunities:Scholarships abroad - Research
Effective date (Start): September 10, 2013
Effective date (End): 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
Research place: 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)

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
BOTARI, T.; PERIM, E.; AUTRETO, P. A. S.; VAN DUIN, A. C. T.; PAUPITZ, R.; GALVAO, D. S.. Mechanical properties and fracture dynamics of silicene membranes. Physical Chemistry Chemical Physics, v. 16, n. 36, p. 19417-19423, . (13/08293-7, 13/09536-0)
CANO-MARQUEZ, ABRAHAM G.; SCHMIDT, WESLLER G.; RIBEIRO-SOARES, JENAINA; CANCADO, LUIZ GUSTAVO; RODRIGUES, WAGNER N.; SANTOS, ADELINA P.; FURTADO, CLASCIDIA A.; AUTRETO, PEDRO A. S.; PAUPITZ, RICARDO; GALVAO, DOUGLAS S.; et al. Enhanced Mechanical Stability of Gold Nanotips through Carbon Nanocone Encapsulation. SCIENTIFIC REPORTS, v. 5, . (13/08293-7, 11/17253-3, 13/09536-0)
PAUPITZ, RICARDO; JUNKERMEIER, CHAD E.; VAN DUIN, ADRI C. T.; BRANICIO, PAULO S.. Fullerenes generated from porous structures. Physical Chemistry Chemical Physics, v. 16, n. 46, p. 25515-25522, . (13/09536-0)

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