Molecular Simulation of Adsorption in Microporous Materials (Record no. 188365)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 02573nab a2200277 4500 |
| 008 - CÓDIGOS DE INFORMACIÓN DE LONGITUD FIJA - INFORMACIÓN GENERAL | |
| Campo de control de longitud fija | 260224s2013 xxu ing |
| 041 ## - IDIOMA | |
| Idioma | Inglés |
| 245 00 - TITULO | |
| Título | Molecular Simulation of Adsorption in Microporous Materials |
| 260 ## - PUBLICACION, DISTRIBUCION, ETC | |
| Lugar de publicación, distribución, etc. | |
| Nombre de publicador, distribuidor, etc. | |
| Fecha de publicación, distribución, etc. | nov./dic. 2013 |
| 270 ## - FECHA DE CARGA | |
| Fecha de carga | 15/07/2014 ; 15/07/2014 |
| 300 ## - DESCRIPCION FISICA | |
| Otra extensión | 17 p. ; 977-994 |
| 520 ## - RESUMEN, ETC | |
| Resumen | 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. |
| 581 ## - ESTADO DE COLECCIÓN | |
| Estado de colección | 6 |
| 773 0# - CORRECCIÓN | |
| Título | Oil and Gas Science and Technology |
| Partes relacionadas | 68 |
| 942 ## - DESC. DE MATERIAL | |
| Tipo de item KOHA | Artículo de Revista |
| 100 1# - RESPONSABLE PERSONAL | |
| Apellido, Nombre | Yiannourakou, M. |
| 9 (RLIN) | 53426 |
| 100 1# - RESPONSABLE PERSONAL | |
| Apellido, Nombre | Ungerer, P. |
| 9 (RLIN) | 12891 |
| 100 1# - RESPONSABLE PERSONAL | |
| Apellido, Nombre | Leblanc, B. |
| 9 (RLIN) | 53425 |
| 100 1# - RESPONSABLE PERSONAL | |
| Apellido, Nombre | Rozanska, X. |
| 9 (RLIN) | 53424 |
| 100 1# - RESPONSABLE PERSONAL | |
| Apellido, Nombre | Saxe, P. |
| 9 (RLIN) | 53940 |
| 100 1# - RESPONSABLE PERSONAL | |
| Apellido, Nombre | Vidal-Gilbert, S. |
| 9 (RLIN) | 53941 |
| 100 1# - RESPONSABLE PERSONAL | |
| Apellido, Nombre | Gouth, F. |
| 9 (RLIN) | 53942 |
| 100 1# - RESPONSABLE PERSONAL | |
| Apellido, Nombre | Montel, F. |
| 9 (RLIN) | 12844 |
| Biblioteca propietaria | Biblioteca actual | Fecha de adquisición | Inventario | Total de préstamos | Inventario | Fecha de carga | Tipo de item KOHA |
|---|---|---|---|---|---|---|---|
| Biblioteca Alejandro Angel Bulgheroni | Biblioteca Alejandro Angel Bulgheroni | 06/03/2026 | 200060534 | 200060534 | 06/03/2026 | Artículo de Revista |
