Multilayer Graphtriyne Membranes for Separation and Storage of CO<sub>2</sub>: Molecular Dynamics Simulations of Post-Combustion Model Mixtures
Yusuf Bramastya Apriliyanto,
Noelia Faginas-Lago,
Stefano Evangelisti,
Massimiliano Bartolomei,
Thierry Leininger,
Fernando Pirani,
Leonardo Pacifici,
Andrea Lombardi
Affiliations
Yusuf Bramastya Apriliyanto
Department of Chemistry, The Republic of Indonesia Defense University, Kampus Unhan Komplek IPSC Sentul, 16810 Bogor, Indonesia
Noelia Faginas-Lago
Department of Chemistry, Biology and Biotechnology, University of Perugia, & UdR INSTM di Perugia, Via Elce di Sotto 8, 06123 Perugia, Italy
Stefano Evangelisti
Laboratoire de Chimie et Physique Quantiques, IRSAMC, Université de Toulouse III-Paul Sabatier, 118 Route de Narbonne, CEDEX 09, 31062 Toulouse, France
Massimiliano Bartolomei
Instituto de Física Fundamental, Consejo Superior de Investigaciones Científicas (IFF-CSIC), Serrano 123, 28006 Madrid, Spain
Thierry Leininger
Laboratoire de Chimie et Physique Quantiques, IRSAMC, Université de Toulouse III-Paul Sabatier, 118 Route de Narbonne, CEDEX 09, 31062 Toulouse, France
Fernando Pirani
Department of Chemistry, Biology and Biotechnology, University of Perugia, & UdR INSTM di Perugia, Via Elce di Sotto 8, 06123 Perugia, Italy
Leonardo Pacifici
Department of Chemistry, Biology and Biotechnology, University of Perugia, & UdR INSTM di Perugia, Via Elce di Sotto 8, 06123 Perugia, Italy
Andrea Lombardi
Department of Chemistry, Biology and Biotechnology, University of Perugia, & UdR INSTM di Perugia, Via Elce di Sotto 8, 06123 Perugia, Italy
The ability to remove carbon dioxide from gaseous mixtures is a necessary step toward the reduction of greenhouse gas emissions. As a contribution to this field of research, we performed a molecular dynamics study assessing the separation and adsorption properties of multi-layered graphtriyne membranes on gaseous mixtures of CO2, N2, and H2O. These mixtures closely resemble post-combustion gaseous products and are, therefore, suitable prototypes with which to model possible technological applications in the field of CO2 removal methodologies. The molecular dynamics simulations rely on a fairly accurate description of involved force fields, providing reliable predictions of selectivity and adsorption coefficients. The characterization of the interplay between molecules and membrane structure also permitted us to elucidate the adsorption and crossing processes at an atomistic level of detail. The work is intended as a continuation and a strong enhancement of the modeling research and characterization of such materials as molecular sieves for CO2 storage and removal.
