Banca de QUALIFICAÇÃO: RAPHAEL BENJAMIM DE OLIVEIRA

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
STUDENT : RAPHAEL BENJAMIM DE OLIVEIRA
DATE: 27/08/2022
TIME: 10:00
LOCAL: Plataforma Google Meet
TITLE:

Control of adsorption on 3D nanomaterials by mechanical deformation

KEY WORDS:

Tridimensional nanomaterials, Molecular Dynamics, Mechanical strain, Grand Canonical Monte Carlo simulations, Gas release, Hydrogen gas, Carbon Dioxide, Methane.

PAGES: 20
BIG AREA: Ciências Exatas e da Terra
AREA: Física
SUMMARY:

Our work proposal, to be developed in the Graduate Program in Physics (PPGF) of the Federal University of Rio Grande do Norte (UFRN), aims to analyze how strain affects gas adsorption in three-dimensional nanomaterials. For this, computational simulations will be performed. We will study three-dimensional materials with well-ordered porous structures, particularly carbon-based solids such as Zeolite-templated Carbon Networks (ZTCs). Molecular Dynamics simulations will be used to apply tension of compression to the three Cartesian directions of the considered materials. Then, Monte Carlo simulations in the Grand Canonical Ensemble will be used to model the adsorption process of several gases inside the nanomaterials' pores. Calculations will be performed using structures with and without deformation to study how strain affects adsorption. We will investigate the adsorption of three gases, hydrogen (H$_2$), methane (CH$_4$), and carbon dioxide (CO$_2$). The first two have applications as energy sources, while the third is a gas that contributes significantly to the greenhouse effect. We want to verify whether the amount of adsorbed gas increases or decreases when stress/compression is applied to each of the three Cartesian axes. We also want to study how the deformation affects the gas-solid interaction as well as the spatial distribution of the gas within the material's pores. Finally, the mechanical deformation process will also allow us to obtain the mechanical properties of the studied solids

BANKING MEMBERS:
Interno - 2391788 - BRUNO RICARDO DE CARVALHO
Presidente - 1345774 - CLAUDIONOR GOMES BEZERRA
Interno - 1352009 - UMBERTO LAINO FULCO