02573nab a2200277 4500 20260520003106.0 260224s2013 xxu ing Inglés Molecular Simulation of Adsorption in Microporous Materials nov./dic. 2013 15/07/2014 ; 15/07/2014 17 p. ; 977-994 Transcripción del resumen del autor: The development of industrial software, the decreasing cost of computing time, and the availability of well-tested forcefields make molecular simulation increasingly attractive for chemical engineers. We present here several applications of Monte-Carlo simulation techniques, applied to the adsorption of fluids in microporous solids such as zeolites and model carbons (pores < 2 nm). Adsorption was computed in the Grand Canonical ensemble with the MedeA®-GIBBS software, using energy grids to decrease computing time. MedeA®-GIBBS has been used for simulations in the NVT or NPT ensembles to obtain the density and fugacities of fluid phases. Simulation results are compared with experimental pure component isotherms in zeolites (hydrocarbon gases, water, alkanes, aromatics, ethanethiol, etc.), and mixtures (methane-ethane, n-hexane-benzene), over a large range of temperatures. Hexane/benzene selectivity inversions between silicalite and Na-faujasites are well predicted with published forcefields, providing an insight on the underlying mechanisms. Also, the adsorption isotherms in Na-faujasites for light gases or ethane-thiol are well described. Regarding organic adsorbents, models of mature kerogen or coal were built in agreement with known chemistry of these systems. Obtaining realistic kerogen densities with the simple relaxation approach considered here is encouraging for the investigation of other organic systems. Computing excess sorption curves in qualitative agreement with those recently measured on dry samples of gas shale is also favorable. Although still preliminary, such applications illustrate the strength of molecular modeling in understanding complex systems in conditions where experiments are difficult. 6 Oil and Gas Science and Technology 68 ARTICULO Yiannourakou, M. 53426 Ungerer, P. 12891 Leblanc, B. 53425 Rozanska, X. 53424 Saxe, P. 53940 Vidal-Gilbert, S. 53941 Gouth, F. 53942 Montel, F. 12844 188365 188365 0 0 0 0 256184 BAAB BAAB 2026-03-06 200060534 0 200060534 2026-03-06 00:18:21 2026-03-06 ARTICULO