Molecular dynamics study of aqueous uranyl in hydrophilic mesoporous confinement: the case of slit-like pore in amorphous silica
Molecular dynamics simulations are used to study structural and dynamic properties of water and aqueous uranyl ion adsorbed in a slit-like pore of amorphous silica. Calculations are performed for the flexible SPC/E water model in the atomistically detailed pores with sizes in the range of 2.0-5.0 nm...
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Institute for Condensed Matter Physics
2007-01-01
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| Series: | Condensed Matter Physics |
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| Online Access: | http://dx.doi.org/10.5488/CMP.10.2.143 |
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doaj-d171ba679542423fb83f4e29add38efa2020-11-24T23:52:48ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2007-01-01102143Molecular dynamics study of aqueous uranyl in hydrophilic mesoporous confinement: the case of slit-like pore in amorphous silicaT.PatsahanM.HolovkoMolecular dynamics simulations are used to study structural and dynamic properties of water and aqueous uranyl ion adsorbed in a slit-like pore of amorphous silica. Calculations are performed for the flexible SPC/E water model in the atomistically detailed pores with sizes in the range of 2.0-5.0 nm. The hydroxyl groups on the pore surfaces lead to a strong adsorption and strongly affect the mobility of water molecules. The uranyl ion and its aqueous environment adsorbed in the pores are studied at the room temperature for different amounts of water. The effect of hydroxylated silica pores on the formation of uranyl hydrate complexes is discussed within the present study.http://dx.doi.org/10.5488/CMP.10.2.143molecular dynamicswateruranylconfinementsilica |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
T.Patsahan M.Holovko |
| spellingShingle |
T.Patsahan M.Holovko Molecular dynamics study of aqueous uranyl in hydrophilic mesoporous confinement: the case of slit-like pore in amorphous silica Condensed Matter Physics molecular dynamics water uranyl confinement silica |
| author_facet |
T.Patsahan M.Holovko |
| author_sort |
T.Patsahan |
| title |
Molecular dynamics study of aqueous uranyl in hydrophilic mesoporous confinement: the case of slit-like pore in amorphous silica |
| title_short |
Molecular dynamics study of aqueous uranyl in hydrophilic mesoporous confinement: the case of slit-like pore in amorphous silica |
| title_full |
Molecular dynamics study of aqueous uranyl in hydrophilic mesoporous confinement: the case of slit-like pore in amorphous silica |
| title_fullStr |
Molecular dynamics study of aqueous uranyl in hydrophilic mesoporous confinement: the case of slit-like pore in amorphous silica |
| title_full_unstemmed |
Molecular dynamics study of aqueous uranyl in hydrophilic mesoporous confinement: the case of slit-like pore in amorphous silica |
| title_sort |
molecular dynamics study of aqueous uranyl in hydrophilic mesoporous confinement: the case of slit-like pore in amorphous silica |
| publisher |
Institute for Condensed Matter Physics |
| series |
Condensed Matter Physics |
| issn |
1607-324X |
| publishDate |
2007-01-01 |
| description |
Molecular dynamics simulations are used to study structural and dynamic properties of water and aqueous uranyl ion adsorbed in a slit-like pore of amorphous silica. Calculations are performed for the flexible SPC/E water model in the atomistically detailed pores with sizes in the range of 2.0-5.0 nm. The hydroxyl groups on the pore surfaces lead to a strong adsorption and strongly affect the mobility of water molecules. The uranyl ion and its aqueous environment adsorbed in the pores are studied at the room temperature for different amounts of water. The effect of hydroxylated silica pores on the formation of uranyl hydrate complexes is discussed within the present study. |
| topic |
molecular dynamics water uranyl confinement silica |
| url |
http://dx.doi.org/10.5488/CMP.10.2.143 |
| work_keys_str_mv |
AT tpatsahan moleculardynamicsstudyofaqueousuranylinhydrophilicmesoporousconfinementthecaseofslitlikeporeinamorphoussilica AT mholovko moleculardynamicsstudyofaqueousuranylinhydrophilicmesoporousconfinementthecaseofslitlikeporeinamorphoussilica |
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