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Computational design of natural gas separation nanomaterials

Grant number: 20/01558-9
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): March 01, 2020
Effective date (End): November 30, 2020
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Cooperation agreement: BG E&P Brasil (Shell Group)
Principal Investigator:Caetano Rodrigues Miranda
Grantee:Daniela Andrade Damasceno
Home Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
Associated research grant:14/50279-4 - Brasil Research Centre for Gas Innovation, AP.PCPE

Abstract

The high concentration of carbon dioxide in natural gas is currently a challenge in the oil industry. Several separation devices have been developed to isolate methane from other components, including the membrane technology. A challenge is to develop efficient filtering membranes exhibiting high selectivity and permeability to isolate methane from natural gas. Moreover, the materials interface play an important role in the performance of systems, as well as affect the interfacial mechanics. Fundamental understanding of the mechanical properties of the membrane interface is required for the successful development of future membranes for natural gas separation processes, contributing to the projects which are currently in development at the Research Centre for Gas Innovation (RCGI). Furthermore, membranes are designed at the atomic level to obtain specifics and enhanced properties. However, they are used in applications at the continuum level, which requires multiscale modeling. In this research project, using a multi-scale scheme that combines molecular dynamics (MD) simulations and continuum models, such as the Atomic-Scale Finite Element Method (AFEM), we are proposing to determine the mechanical properties of carbon-based membranes, as well as the effects of CO2, CH4, and their mixture on the mechanical properties of membrane interface. This research project provides insights about how the mechanical properties of carbon-based membranes can be combined to its chemical and electronic properties to develop efficient and stable membranes for natural gas separation processes. The findings of this project will be useful to Brazilian Oil & Gas, manufacturing and advanced technology industries. (AU)