Atomistic computational simulation of nanomaterials

• Grant number: 13/10036-2
• Support type: Scholarships abroad - Research
• Effective date (Start): January 01, 2015
• Effective date (End): December 31, 2015
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal researcher: Alexandre Fontes da Fonseca
• Grantee: Alexandre Fontes da Fonseca
• Host: Susan Sinnott
• Home Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Research place: University of Florida, Gainesville (UF), United States

Abstract

It is well known that technology reached the nanoscale. This is mainly the consequence of the very special physical properties of materials at nanoscale. At this scale, one system possesses from milion to bilion of atoms and the quickly growth of the computational capacity is allowing the numerical simulation of some physical properties of these systems directly from the dynamics of their atomic structures. Together with the development of classical reactive potentials, as the REBO (reactive empirical bond-order) potential and, more recently, the COMB (charge optimized many-body) potential, it is being possible to simulate physical and chemical properties of more complex materials, as those formed by different types of chemical bonds, as covalent, metallic and ionic ones. In this context, the purpose of this project is the study of mechanical and thermal properties of different nanomaterials, by using methods of classical molecular dynamics. This proposal is divided in two main topics of research: i) the simulation of the mechanical and structural properties of polymer-based nanocomposites using the REBO potential; and ii) the calculation of the parameters for using the COMB potential to simulate BCN nanoestructures, i. e., those formed by boron, carbon and nitrogen. The reasons for these choices are the interest on the improvement of our experience on molecular dynamics simulations using the REBO potential, and in learning the way to parameterize the COMB potential and use it in simulations of systems of large actual and technological interest. (AU)

Scientific publications

(4)

(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)

ZHANG, DIFAN; DUTZER, MICHAEL R.; LIANG, TAO; FONSECA, ALEXANDRE F.; WU, YING; WALTON, KRISTA S.; SHOLL, DAVID S.; FARMAHINI, AMIR H.; BHATIA, SURESH K.; SINNOTT, SUSAN B. Computational investigation on CO2 adsorption in titanium carbide-derived carbons with residual titanium. Carbon, v. 111, p. 741-751, JAN 2017. Web of Science Citations: 5.

LIANG, TAO; ASHTON, MICHAEL; CHOUDHARY, KAMAL; ZHANG, DIFAN; FONSECA, ALEXANDRE F.; REVARD, BENJAMIN C.; HENNIG, RICHARD G.; PHILLPOT, SIMON R.; SINNOTT, SUSAN B. Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations. Journal of Physical Chemistry C, v. 120, n. 23, p. 12530-12538, JUN 16 2016. Web of Science Citations: 12.

FONSECA, ALEXANDRE F.; LIANG, TAO; ZHANG, DIFAN; CHOUDHARY, KAMAL; SINNOTT, SUSAN B. Probing the accuracy of reactive and non-reactive force fields to describe physical and chemical properties of graphene-oxide. COMPUTATIONAL MATERIALS SCIENCE, v. 114, p. 236-243, MAR 2016. Web of Science Citations: 8.

MUNIZ, ANDRE R.; FONSECA, ALEXANDRE F. Carbon-Based Nanostructures Derived from Bilayer Graphene with Zero Thermal Expansion Behavior. Journal of Physical Chemistry C, v. 119, n. 30, p. 17458-17465, JUL 30 2015. Web of Science Citations: 9.