Dr. Carla Vieira Soares

• Project: Efficient Removal of Sulfur Compounds from C5+ Hydrocarbon Streams Using Regenerable MOF Adsorbents. - Rational Computational design of MOF Adsorbents for selective sulfur removal in acid Gas and C5+ hydrocarbon processing. - Coordination of the theoretical research team, including project planning and technical supervision. - Critical review and evaluation of computational results, providing strategic guidance and redirecting research efforts when necessary to ensure scientific robustness and p

Computational design of adsorbent materials for selective sulfur removal in acid Gas and C5+ hydrocarbon processing. Coordination of the theoretical research team, including project planning and technical supervision. Critical review and evaluation of computational results, providing strategic guidance and redirecting research efforts when necessary to ensure scientific robustness and project alignment.

• Project: Theoretical Studies on the CO2 Capture and Conversion Process. -Development of structural models and creation of vacancies on CeO2 surfaces. -Utilization of statistical thermodynamics to simulate thermodynamic potentials. -Simulation of solid-state NMR spectra and vibrational spectroscopy. -Acquisition of adsorption isotherms at different pressures and temperatures. -Simulation of CO2 co-adsorption with other gases present in the air. -Kinetic analysis (activation energy and rate constant) of re

Conducted theoretical investigations on CO₂ capture and catalytic conversion mechanisms on CeO₂ surfaces. Developed atomistic models to elucidate surface reactivity, adsorption energetics, and reaction pathways. Interpreted computational results to support mechanistic insights into carbon capture and utilization (CCU) processes. Coordination with academic partners, manuscript preparation, and conference presentations.

• Project: Development of New Adsorbent Materials for Sulfur Contaminant Removal. -Successfully led and coordinated a team of two PhD students and one postdoctoral researcher for the project. -Prepared comprehensive technical reports documenting the progress and findings. -Implemented technology readiness level (TRL) and commercial readiness level (CRL) methodologies to assess the project's development stage and commercial potential. By effectively coordinating the project team, generating insightful tech

- Rejoined the project Computational design and high-throughput screening of MOF-based adsorbents for the selective removal of sulfur-containing impurities from fuel streams.

• Project: Adsorption Performance of Metal-Organic Frameworks for Common Pollutants in Automotive Cabins. This collaborative project involved working with Stellantis and BASF in Paris, France, to investigate the effectiveness of metal-organic frameworks in adsorbing pollutants commonly found in car cabins. • Project: Degradation of Novichok Neurotoxic Agents. In collaboration with TNO - innovation for life in Amsterdam, Netherlands, we focused on studying the degradation mechanisms of Novichok neurotoxic

- Adsorption performance of metal-organic frameworks (MOFs) for a series of usual pollutants presents in car cabins with the objective of improving indoor air quality (collaboration with Stellantis & BASF). - Catalytic degradation of nerve agents on porous materials (collaboration with TNO - Innovation for Life). - Development of a combined experimental-simulation strategy for a deeper understanding of the capture of chemical warfare agents by porous MOF materials envisaged as filters under different operat

• Project: Novel Adsorbents for Removal of Sulfur Contaminants. - Computational design and high-throughput screening of MOF-based adsorbents for the selective removal of sulfur-containing impurities from fuel streams. - Modeling of adsorption energetics and host–guest interactions using first-principles and statistical approaches. - Development of quantitative structure–property relationships to guide material optimization and support experimental validation. - Close collaboration with Petrobras R&D team,

- Delivered classes in Chemistry, Physical Chemistry, and Chemical Thermodynamics, supervised experimental practices, supported quantitative data analysis, and evaluated technical reports.

Thesis titled “Computational Evaluation of MOFs for their Adsorption and Catalytic Degradation Performances with Respect to Chemical Warfare Agents”.

Dissertation titled “Adsorption of Small Molecules in the Porous Zirconium-Based Metal Organic Framework MIL-140A (Zr)”.