Banca de QUALIFICAÇÃO: DANIELLE LOBO MONTENEGRO

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
STUDENT : DANIELLE LOBO MONTENEGRO
DATE: 18/10/2022
TIME: 09:00
LOCAL: videoconferência
TITLE:

Characterization of microporous materials based in molecular simulation.

KEY WORDS:

Isotherms, SO2, activated carbon, N2, γ-alumina, Monte Carlo.

PAGES: 90
BIG AREA: Ciências Exatas e da Terra
AREA: Química
SUBÁREA: Físico-Química
SPECIALTY: Química Teórica
SUMMARY:

Molecular simulation is a powerful tool to predict adsorption and to characterize porous materials. Grand Canonical Monte Carlo was applied to calculate adsorption isotherms of N2 at 77 K in γ-alumina slit-pore and SO2 at room temperature in homo and heterogeneous carbons. Validated forcefield parameters were employed. Kernels were built using different pore sizes. γ-alumina and activated carbons C141, F400 and WV1050 were characterized. For comparison, adsorption isotherms of N2 at 77 K and CO2 a 273 K were also used to calculate pore size distributions (PSD) of activated carbons. γ-alumina slit-pore presented a superior performance in experimental isotherm representation when compared to models based on cylindrical pores and on DFT. SO2 kernel in heterogeneous pores was able to fit experimental and predict adsorptions isotherms.

COMMITTEE MEMBERS:
Externo à Instituição - JOSÉ CARLOS ALEXANDRE DE OLIVEIRA - UFC
Externo à Instituição - SEBASTIÃO MARDÔNIO PEREIRA DE LUCENA - UFC
Interno - 1086214 - ANDERSON DOS REIS ALBUQUERQUE
Presidente - 348475 - DJALMA RIBEIRO DA SILVA