Hydration of Ca-montmorillonite at basin conditions: A Monte Carlo molecular simulation
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Universidad Nacional Autónoma de México
2006
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| author | Raúl Monsalvo |
| author_facet | Raúl Monsalvo |
| contents | Hydration of Ca-montmorillonite at basin conditions: A Monte Carlo molecular simulation Raúl Monsalvo Liberto de Pablo M. Lourdes Chávez Ciencias de la Tierra Ca hydration stability simulation Monte Carlo Monte Carlo simulations in NPzzT and μVT ensembles of the hydration of Wyoming-type Camontmorillonitehave shown the interlayer confi gurations. Ca-montmorillonite may hydrate to one-,two- and three-layer hydrates of d001 spacing 11.83, 13.73, and 15.60 Å at 353 K and 625 bar. At lowertemperatures and pressures the spacing increases. Grand canonical simulations show that the one-layerCa-montmorillonite hydrate of d001 spacing 12.11 Å is stable at 353 K, 300 bar, -7.21 kcal/mol potential,at a 2.0 km depth of normally compacted sediments. Two- and three-layer hydrates do not form. At353 K, 625 bar, -5.58 kcal/mol potential, the one-layer hydrate is nearly stable. In the clay interlayer,the water molecules are clustered on the midplane, with their protons pointing towards the siloxanesurfaces on both sides and on the midplane. The Ca2+ cations are solvated in outer-sphere coordination,separated 2.77 Å from the water molecules. In sedimentary basins under normal geotherms, one-layerCa-montmorillonite is the single hydrate stable at 2 km depth; under over-compacted sediments at 2.7km depth it becomes unstable. 2006 artículo científico 1026-8774 https://www.redalyc.org/articulo.oa?id=57230106 en http://www.redalyc.org/revista.oa?id=572 Revista Mexicana de Ciencias Geológicas application/pdf Universidad Nacional Autónoma de México Revista Mexicana de Ciencias Geológicas (México) Num.1 Vol.23 |
| format | Artículo científico |
| id | redalyc_57230106 |
| institution | Redalyc |
| language | en |
| publishDate | 2006 |
| publisher | Universidad Nacional Autónoma de México |
| spellingShingle | Hydration of Ca-montmorillonite at basin conditions: A Monte Carlo molecular simulation Raúl Monsalvo Ciencias de la Tierra Ca hydration stability simulation Monte Carlo Hydration of Ca-montmorillonite at basin conditions: A Monte Carlo molecular simulation Raúl Monsalvo Liberto de Pablo M. Lourdes Chávez Ciencias de la Tierra Ca hydration stability simulation Monte Carlo Monte Carlo simulations in NPzzT and μVT ensembles of the hydration of Wyoming-type Camontmorillonitehave shown the interlayer confi gurations. Ca-montmorillonite may hydrate to one-,two- and three-layer hydrates of d001 spacing 11.83, 13.73, and 15.60 Å at 353 K and 625 bar. At lowertemperatures and pressures the spacing increases. Grand canonical simulations show that the one-layerCa-montmorillonite hydrate of d001 spacing 12.11 Å is stable at 353 K, 300 bar, -7.21 kcal/mol potential,at a 2.0 km depth of normally compacted sediments. Two- and three-layer hydrates do not form. At353 K, 625 bar, -5.58 kcal/mol potential, the one-layer hydrate is nearly stable. In the clay interlayer,the water molecules are clustered on the midplane, with their protons pointing towards the siloxanesurfaces on both sides and on the midplane. The Ca2+ cations are solvated in outer-sphere coordination,separated 2.77 Å from the water molecules. In sedimentary basins under normal geotherms, one-layerCa-montmorillonite is the single hydrate stable at 2 km depth; under over-compacted sediments at 2.7km depth it becomes unstable. 2006 artículo científico 1026-8774 https://www.redalyc.org/articulo.oa?id=57230106 en http://www.redalyc.org/revista.oa?id=572 Revista Mexicana de Ciencias Geológicas application/pdf Universidad Nacional Autónoma de México Revista Mexicana de Ciencias Geológicas (México) Num.1 Vol.23 |
| title | Hydration of Ca-montmorillonite at basin conditions: A Monte Carlo molecular simulation |
| topic | Ciencias de la Tierra Ca hydration stability simulation Monte Carlo |
| url | https://www.redalyc.org/articulo.oa?id=57230106 |