Schwarzites for Natural Gas Storage: A Grand - Canonical Monte Carlo Study

Author(s)

Borges, Daiane Damasceno ^{[1, 2]} ; Galvao, Douglas S. ^{[1, 2]}

Affiliation

^[1] Univ Campinas UNICAMP, Ctr Computat Engn & Sci, BR-13083959 Campinas, SP - Brazil

^[2] Univ Campinas UNICAMP, Dept Appl Phys, BR-13083959 Campinas, SP - Brazil

• Document type: Journal article
• Source: MRS ADVANCES; v. 3, n. 1-2, p. 115-120, 2018.
• Web of Science Citations: 1

Abstract

The 3D porous carbon-based structures called Schwarzites have been recently a subject of renewed interest due to the possibility of being synthesized in the near future. These structures exhibit negatively curvature topologies with tuneable porous sizes and shapes, which make them natural candidates for applications such as CO2 capture, gas storage and separation. Nevertheless, the adsorption properties of these materials have not been fully investigated. Following this motivation, we have carried out Grand-Canonical Monte Carlo simulations to study the adsorption of small molecules such as CO2, CO, CH4, N-2 and H-2, in a series of Schwarzites structures. Here, we present our preliminary results on natural gas adsorptive capacity in association with analyses of the guest-host interaction strengths. Our results show that Schwarzites P7par, P8bal and IWPg are the most promising structures with very high CO2 and CH4 adsorption capacity and low saturation pressure (<1bar) at ambient temperature. The P688 is interesting for H-2 storage due to its exceptional high H-2 adsorption enthalpy value of -19kJ/mol. (AU)

• FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
• Grantee: Munir Salomao Skaf
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 15/14703-9 - Theoretical study on the structural and mechanical properties of MOFs (metal-organic frameworks)
• Grantee: Daiane Damasceno Borges
• Support Opportunities: Scholarships in Brazil - Post-Doctoral