Mechanical properties of carbon-based membranes for greenhouse gas separation

• Grant number: 22/06973-0
• Support Opportunities: Scholarships abroad - Research Internship - Post-doctor
• Start date: July 30, 2022
• End date: January 29, 2023
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Caetano Rodrigues Miranda
• Grantee: Daniela Andrade Damasceno
• Supervisor: Erich Albrecht Muller Gomez
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Institution abroad: Imperial College London, England
• Associated to the scholarship: 20/01558-9 - Computational design of natural gas separation nanomaterials, BP.PD

Abstract

Mixed-matrix membranes (MMMs) have become feasible and promising technologies to mitigate CO2 emissions. They hold the most desirable properties for high-performance membranes due to advanced fillers in their polymeric matrix. Among the fillers, carbon nanostructures are materials that may help the membranes be mechanically strong and stable enough to satisfy target applications. Fundamental knowledge of the mechanical properties of isolated fillers and fillers-matrix is necessary for the successful design of membranes. However, the primary deficiency regarding these technologies is the lack of information about the description of the filler-polymer interfacial interaction and ideal filler loading. Computational modeling is an efficient and cheaper way to address these issues. In this research project, we aim to investigate the mechanical properties of the isolated carbon materials under the typical pressures inherent to the gas separation process and the mechanical performance of a schematic MMMs model incorporated with single-walled carbon nanotubes (SWCNTs) fillers. The applied research fellowship abroad will contribute to understanding solid-liquid interfaces, providing more information about the filler-polymer interfacial interaction through new approaches such as coarse-grained molecular simulations. Coarse-graining methods require less computational resources, allowing larger and more complex systems to be simulated. Therefore, the simulations will be carried out within a multiscale molecular simulation by coupling molecular modeling and continuum-based models to describe aspects that may occur at different time and length scales. The findings of this study will be helpful for the projects in development in the Research Centre for Greenhouse Gas Innovation (RCGI), mainly to the intellectual growth of the CO2 mitigation projects' members and the synthesis and additive manufacturing of innovative membranes. (AU)