PPGCM/CCIM

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
DISCENTE: ANTONIO DOUGLAS DA SILVA GUEDES LIMA
DATA: 20/03/2026
HORA: 14:00
LOCAL: VIA GOOGLE MEET
TÍTULO: “Computational screening of Metal-Organic Framework for CO2 adsorption and CO2/H2 separation from biogas”
PALAVRAS-CHAVES: CO2 adsorption; CO2/H2 separation; MOF; GCMC simulations; MD simulations.
PÁGINAS: 167
GRANDE ÁREA: Multidisciplinar
ÁREA: Materiais
RESUMO: The increasing concentration levels of carbon dioxide (CO2) in the atmosphere, primarily driven by the use of coal and fossil fuels as energy sources, constitute one of the primary drivers of global warming and climate change, imposing severe environmental, economic, and societal impacts. In response to this scenario, international agreements have established ambitious emission reduction targets, underscoring the urgent need for technologies capable of mitigating CO2 emissions. Within this framework, hydrogen (H2) has emerged as a key energy vector for the transition toward a lowcarbon energy matrix due to its high energy density and clean profile when produced sustainably. To integrate hydrogen production and effective carbon capture, strategies that adopt renewable sources such as biogas, combined with CO2/H2 separation and purification technologies, are being explored. Adsorption processes using solid nanoporous materials as CO2 capture technologies have gained prominence, and metal–organic frameworks (MOFs) have attracted considerable attention owing to their tunable geometrical and chemical properties. However, the diversity of MOFs presents significant challenges for rational material selection using conventional experimental approaches, which makes advanced computational screening methodologies necessary. In this study, an integrated high-throughput screening (HTPS) strategy combined with Grand Canonical Monte Carlo (GCMC) and Molecular Dynamics (MD) simulations was adopted to investigate MOFs for CO2 adsorption and CO2/H2 separation. Prominent MOF candidates were screened from the CoRE MOF database based on geometrical criteria and employed in GCMC/MD simulations. As a result, detailed evaluations of adsorption and selectivity metrics under industrial gas separation conditions were conducted. A quantitative analysis based on simulated performance metrics enabled the identification and ranking of the best-performing MOFs for CO2 adsorption and CO2/H2 separation. Additional simulations using the MOF CALF-20 as a reference allowed clarifying important CO2 capture mechanisms, revealing the main active adsorption sites involved in CO2/H2 separation. The results provide fundamental insights into CO2–MOF interaction mechanisms and establish structure–property relationships that contribute to the rational design of advanced porous materials for carbon capture and hydrogen purification in sustainable energy systems.
MEMBROS DA BANCA:
Presidente - 2326984 - MATEUS RIBEIRO LAGE
Interno - 1655367 - ADENILSON OLIVEIRA DOS SANTOS
Externo à Instituição - LUCIANO TAVARES DA COSTA - UFF