Banca de QUALIFICAÇÃO: Cícera Maria Viana de Araújo

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
STUDENT : Cícera Maria Viana de Araújo
DATE: 22/12/2023
TIME: 14:00
LOCAL: Laboratório LCC
TITLE:

Influence of Simulation Parameters on the Mechanical Properties of Molybdenum Disulfide via Reactive Molecular Dynamics.

KEY WORDS:

Nanomaterials, Molybdenum Disulfide, Reactive Molecular Dynamics, Reax Force Field, Mechanical Properties.

PAGES: 48
BIG AREA: Ciências Exatas e da Terra
AREA: Física
SUMMARY:

Nanomaterials play a crucial role in technological innovation, providing unique properties due to their reduced size. Their significance spans various areas, including electronics, medicine, energy, and advanced materials. Within the realm of nanomaterials, transition metal dichalcogenides stand out, with molybdenum disulfide (MoS2) being a prominent example. These materials exhibit exceptional electronic and mechanical properties, making them ideal candidates for innovative electronic devices. The study of MoS2 mechanical properties is crucial for understanding its behavior on the nanoscale, especially considering its potential application in advanced electronic devices. Characteristics such as toughness, elasticity, and strength are fundamental for the efficient performance of these materials in electronic environments. In light of these considerations, the present research aims to deepen the understanding of the mechanical properties of MoS2 through Reactive Molecular Dynamics. Simulation parameters, such as ensemble type, time step, strain rate, and size effect, will be thoroughly investigated to assess their impact on the material’s mechanical properties. This study will provide valuable insights for the design and development of electronic devices based on MoS2, contributing to significant advancements in the field of nanotechnology.

COMMITTEE MEMBERS:
Interno - 3272139 - ALEXANDRE CAVALHEIRO DIAS
Externo ao Programa - 1804140 - FABIO FERREIRA MONTEIRO - nullExterno à Instituição - GESIEL GOMES SILVA - IFG
Presidente - 1308628 - MARCELO LOPES PEREIRA JUNIOR