Efeitos de molhabilidade e propriedades mecânicas de materiais 2D

Author(s)

Ygor Morais Jaques

• Document type: Doctoral Thesis
• Press: Campinas, SP.
• Institution: Universidade Estadual de Campinas (UNICAMP). Instituto de Física Gleb Wataghin
• Defense date: 2018-12-18

Examining board members

Douglas Soares Galvão; Alexandre Fontes da Fonseca; Leandro Russovski Tessler; Ricardo Paupitz Barbosa dos Santos; Eudes Eterno Fileti

• Advisor: Douglas Soares Galvão

Abstract

The area of two-dimensional materials is a growing field in materials science with a diverse set of applications in many different areas. Since the synthesis of graphene in 2004, interest in other layered materials¿ production and characterization has grown. To understand how the properties of these nanomaterials compares with their bulk counterparts, novel experimental procedures are often necessary. However, when experiments cannot analyze those systems at the atomic level and thus comprehend their key characteristics, atomistic simulations are useful. In this thesis, I present a set of works that make use of atomistic simulations to study wetting and mechanical properties of 2D materials. First, in chapter 1, I review research on 2D materials, specifically their wetting and mechanical properties, as well as the theoretical concepts used in molecular dynamics simulations. In chapter 2, I present a work on how water nanodroplets interact on the surfaces of the carbon-based nanomaterials graphene and graphdiyne when the velocity of impact is in the range of 1 to 15 A?/ps. Interesting phenomena occur as the velocity increases, and for graphdiyne partial permeation of liquid is observed. This chapter also discusses two studies of the interaction of water droplets on the surfaces of carbon nanotube forests and stacked graphene layers. I found that different functionalizations can be used to tune how the droplet penetrates the pores and slits formed in those nanostructures and influences their wetting behavior. In chapter 3, I present the results of a series of simulations of different combinations of transition metal dichalcogenides: a multilayer system, a vertical heterostructure and an in-plane heterostructure.The simulation results mirrored those obtained in the experiments, and additionally were able to precisely explain the observed behaviors of those materials. Chapter 4 lists the publications produced as part of this project and the venues where results were presented. Finally, in chapter 5 I make concluding remarks about the systems studied (AU)

• FAPESP's process: 13/24500-2 - Structural and Dynamical Properties of Nanodroplets
• Grantee: Ygor Morais Jaques
• Support Opportunities: Scholarships in Brazil - Doctorate