Determination of mechanical and structural properties of nanostructures using atomistic methods

• Grant number: 25/00545-4
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: April 01, 2025
• End date: March 31, 2026
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Ricardo Paupitz Barbosa dos Santos
• Grantee: Raul Eiji Hirassawa
• Host Institution: Instituto de Geociências e Ciências Exatas (IGCE). Universidade Estadual Paulista (UNESP). Campus de Rio Claro. Rio Claro , SP, Brazil

Abstract

In this project, the student will study the mechanical and structural properties of nanostructured materials, especially nanocones and similar structures. The development proposed here will be based on atomistic methods, notably reactive potentials, whose results will be compared with those obtained using quantum methodologies, specially the DFTB (Tight Binding DFT) approximation. One of the interests is to apply atomistic molecular dynamics methods with reactive potentials to study such systems. Special attention will given to the study of the properties of nanocones formed from two-dimensional materials, such as graphene, which has already been used for this purpose by different experimental and theoretical groups. One aim is to evaluate the possibility of constructing nanocones using porous two-dimensional materials such as graphene, graphidine, graphenylene and others. To achieve this goal, reactive potentials such as Airebo and ReaxFF will be used. At a later stage of the project, a quantum methodology known as DFTB will be tested, the results of which will be compared with those obtained with classical methodologies, in order to assess the quality and limitations of the empirical reactive potentials used in the beginning of the project.