Computational design of natural gas separation nanomaterials

• Grant number: 20/01558-9
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: March 01, 2020
• End date: November 30, 2023
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Agreement: BG E&P Brasil (Shell Group)
• Principal Investigator: Caetano Rodrigues Miranda
• Grantee: Daniela Andrade Damasceno
• Host 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
• Associated scholarship(s): 22/06973-0 - Mechanical properties of carbon-based membranes for greenhouse gas separation, BE.EP.PD

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)

Scientific publications

(5)

(The scientific publications listed on this page originate from the Web of Science or SciELO databases. Their authors have cited FAPESP grant or fellowship project numbers awarded to Principal Investigators or Fellowship Recipients, whether or not they are among the authors. This information is collected automatically and retrieved directly from those bibliometric databases.)

DAMASCENO, DANIELA A.; MIRANDA, CAETANO R.. The role of topological defects on the mechanical properties of single-walled carbon nanotubes. PHILOSOPHICAL MAGAZINE, v. 102, n. 3, OCT 2021. (20/01558-9, 14/50279-4, 20/15230-5)

HUE, KEAT YUNG; DAMASCENO, DANIELA ANDRADE; MAUNG, MYO THANT MAUNG; LUCKHAM, PAUL F.; MATAR, OMAR K.; MULLER, ERICH A.. Atomistic molecular dynamics simulations of the tensile strength properties of polymer-calcite systems. COMPUTATIONAL MATERIALS SCIENCE, v. 253, p. 11-pg., 2025-05-01. (20/01558-9, 22/06973-0)

DAMASCENO, DANIELA A.; SALVADOR, CAMILO A. F.; ZORNIO, BRUNO F.; MIRANDA, CAETANO R.. Multiscale exploration of Ti-Nb-Zr-based alloys for enhanced bioimplant performance. MATERIALS TODAY COMMUNICATIONS, v. 40, p. 11-pg., 2024-08-01. (20/15230-5, 14/50279-4, 20/01558-9)

DAMASCENO, DANIELA A.; HUE, KEAT YUNG; MIRANDA, CAETANO R.; MUELLER, ERICH A.. Mechanical Properties of Polyethylene/Carbon Nanotube Composites from Coarse-Grained Simulations. NANOMATERIALS, v. 15, n. 3, p. 14-pg., 2025-02-01. (20/15230-5, 20/01558-9, 14/50279-4, 22/06973-0)

CEZAR, HENRIQUE M.; LANNA, TERESA D.; DAMASCENO, DANIELA A.; KIRCH, ALEXSANDRO; MIRANDA, CAETANO R.. Revisiting greenhouse gases adsorption in carbon nanostructures: Advances through a combined first-principles and molecular simulation approach. Applied Surface Science, v. 671, p. 7-pg., 2024-07-16. (20/15230-5, 20/01558-9, 17/02317-2, 14/50279-4, 19/21430-0)