Reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: A computer simulation study
We present results of a computer simulation study on the reorientational dynamics of water molecules in aqueous ionic solutions at supercritical conditions. We carried out molecular dynamics simulations along the isotherm T = 650 K and densities ranging from ρ = 0.7 g cm- 3 down to ρ = 0.05 g cm- 3....
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2006
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paper:paper_01677322_v125_n2-3_p107_Guardia2023-06-08T15:16:53Z Reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: A computer simulation study Laria, Daniel Hector Molecular dynamics simulations Reorientational dynamics Supercritical solutions Water Computer simulation Mathematical models Molecular dynamics Solutions Water Molecular dynamics simulations Reorientational dynamics Solvation shells Supercritical solutions Supercritical fluids We present results of a computer simulation study on the reorientational dynamics of water molecules in aqueous ionic solutions at supercritical conditions. We carried out molecular dynamics simulations along the isotherm T = 650 K and densities ranging from ρ = 0.7 g cm- 3 down to ρ = 0.05 g cm- 3. We adopted the SPC/E water model. The ionic species included Na+ and Cl- ions. Our attention has been focused on the reorientational dynamics of the solvation shell molecules. Reorientational correlation times are reported and compared with those corresponding to pure water at the same thermodynamic conditions. We find that the influence of the ions goes beyond the first solvation shell and significantly affects the motion of the molecules lying in the second solvation shell. This differs with earlier studies of aqueous ionic solutions at room temperature. © 2005 Elsevier B.V. All rights reserved. Fil:Laria, D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2006 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01677322_v125_n2-3_p107_Guardia http://hdl.handle.net/20.500.12110/paper_01677322_v125_n2-3_p107_Guardia |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Molecular dynamics simulations Reorientational dynamics Supercritical solutions Water Computer simulation Mathematical models Molecular dynamics Solutions Water Molecular dynamics simulations Reorientational dynamics Solvation shells Supercritical solutions Supercritical fluids |
| spellingShingle |
Molecular dynamics simulations Reorientational dynamics Supercritical solutions Water Computer simulation Mathematical models Molecular dynamics Solutions Water Molecular dynamics simulations Reorientational dynamics Solvation shells Supercritical solutions Supercritical fluids Laria, Daniel Hector Reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: A computer simulation study |
| topic_facet |
Molecular dynamics simulations Reorientational dynamics Supercritical solutions Water Computer simulation Mathematical models Molecular dynamics Solutions Water Molecular dynamics simulations Reorientational dynamics Solvation shells Supercritical solutions Supercritical fluids |
| description |
We present results of a computer simulation study on the reorientational dynamics of water molecules in aqueous ionic solutions at supercritical conditions. We carried out molecular dynamics simulations along the isotherm T = 650 K and densities ranging from ρ = 0.7 g cm- 3 down to ρ = 0.05 g cm- 3. We adopted the SPC/E water model. The ionic species included Na+ and Cl- ions. Our attention has been focused on the reorientational dynamics of the solvation shell molecules. Reorientational correlation times are reported and compared with those corresponding to pure water at the same thermodynamic conditions. We find that the influence of the ions goes beyond the first solvation shell and significantly affects the motion of the molecules lying in the second solvation shell. This differs with earlier studies of aqueous ionic solutions at room temperature. © 2005 Elsevier B.V. All rights reserved. |
| author |
Laria, Daniel Hector |
| author_facet |
Laria, Daniel Hector |
| author_sort |
Laria, Daniel Hector |
| title |
Reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: A computer simulation study |
| title_short |
Reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: A computer simulation study |
| title_full |
Reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: A computer simulation study |
| title_fullStr |
Reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: A computer simulation study |
| title_full_unstemmed |
Reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: A computer simulation study |
| title_sort |
reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: a computer simulation study |
| publishDate |
2006 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01677322_v125_n2-3_p107_Guardia http://hdl.handle.net/20.500.12110/paper_01677322_v125_n2-3_p107_Guardia |
| work_keys_str_mv |
AT lariadanielhector reorientationaldynamicsofwaterinaqueousionicsolutionsatsupercriticalconditionsacomputersimulationstudy |
| _version_ |
1768543319903698944 |