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 molecular dynamics simulations rely on a fairly accurate description of involved force fields, providing reliable predictions of selectivity and adsorption coefficients. 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. 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. The ability to remove carbon dioxide from gaseous mixtures is a necessary step toward the reduction of greenhouse gas emissions. From the Computational Fluid Dynamics (CFD) point of view, the well-known numerical challenges that arise with the coupling between real-fluid thermodynamics and governing equations under transcritical conditions, are addressed by comparing a fully conservative (FC) to a quasi-conservative (QC) numerical schemes, in the context of the advection problem of a transcritical contact discontinuity. The effect this model has on the evaluation of the thermophysical variables will be emphasized. The versatility of this thermodynamic model is reported since it can represent at the same time the supercritical states as well as subcritical stable two-phase states at equilibrium, via a homogeneous mixture approach. A real-fluid multicomponent and multiphase thermodynamic model, based on a cubic equation of state (EoS) and vapor–liquid equilibrium (VLE) assumptions, is presented to describe transcritical mixtures properties. In this study, a theoretical and numerical framework for simulating transcritical flows under a variety of conditions of interest for aerospace propulsion applications is presented.
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