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Depósito Digital de Documentos de la UAB Encontrados 3 registros  La búsqueda tardó 0.01 segundos. 
1.
11 p, 1.6 MB Interlayer structure and dynamics of alkylammonium-intercalated smectites with and without water : A molecular dynamics study / Liu, Xiandong (Nanjing University. Department of Earth Sciences) ; Lu, Xiancai (Nanjing University. Department of Earth Sciences) ; Wang, Rucheng (Nanjing University. Department of Earth Sciences) ; Zhou, Huiquin (Nanjing University. Department of Earth Sciences) ; Xu, Shijin (Nanjing University. Department of Earth Sciences)
The structure and dynamics of alkylammonium-intercalated smectites were simulated using molecular dynamics employing the clayff-CVFF force field, the reliability of which was firstly validated for these systems. [...]
2007 - 10.1346/CCMN.2007.0550602
Clays and Clay Minerals, Vol. 55, Núm. 6 (2007) , p. 554-564  
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2.
7 p, 1.4 MB First-principles molecular dynamics insight into Fe2+ complexes adsorbed on edge surfaces of clay min / Liu, Xiandong (Nanjing University. State Key Laboratory for Mineral Deposits Research) ; Meijer, Evert Jan (University of Amsterdam. Amsterdam Centre for Multiscale Modelling) ; Lu, Xiancai (Nanjing University. State Key Laboratory for Mineral Deposits Research) ; Wang, Rucheng (Nanjing University. State Key Laboratory for Mineral Deposits Research)
Using first-principles molecular-dynamics simulations, probable inner-sphere complexes of Fe adsorbed on the edge surfaces of clay minerals were investigated. Ferrous ions are important reductants in natural processes and their properties can be altered significantly by complexation on edge surfaces of clay minerals. [...]
2012 - 10.1346/CCMN.2012.0600401
Clays and Clay Minerals, Vol. 60, Núm. 4 (2012) , p. 341-347  
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3.
8 p, 1.2 MB Ab initio molecular dynamics study of Fe-containing smectites / Liu, Xiandong (Nanjing University. School of Earth Sciences and Engineering) ; Meijer, Evert Jan (University of Amsterdam. Van't Hoff Institute for Molecular Sciences and Amsterdam Center for Multiscale Modeling) ; Lu, Xiancai (Nanjing University. School of Earth Sciences and Engineering) ; Wang, Rucheng (Nanjing University. School of Earth Sciences and Engineering)
In order to identify the influences imposed by Fe substitution, density functional theory-based Car-Parrinello molecular dynamics simulations were employed to study both oxidized and reduced Febearing smectites. [...]
2010 - 10.1346/CCMN.2010.0580109
Clays and Clay Minerals, Vol. 58, Núm. 1 (2010) , p. 89-96  
Registro completo -

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