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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 CO 2 , N 2 , and H 2 O. These mixtures closely resemble post-combustion gaseous products and are, therefore, suitable prototypes with which to model possible technological applications in the field of CO 2 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 CO 2 storage and removal.

Multilayer Graphtriyne Membranes for Separation and Storage of CO2: Molecular Dynamics Simulations of Post-Combustion Model Mixtures