A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions

A series of molecular dynamics (MD) simulations have been carried out to study hydrogen bonding in aqueous ionic solutions at ambient conditions. Alkali metal and halides with different sizes have been considered. A separate study of the hydrogen bond (HB) populations in the first and second hydrati...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Guàrdia, E., Martí, J., García-Tarrés, L., Laria, D.
Formato:	JOUR
Materias:	Aqueous ionic solution Hydrogen bonding Molecular dynamics simulation Algorithms Boundary conditions Boundary value problems Computer simulation Hydration Hydrogen Hydrogen bonds Integration Ions Molecular dynamics Oxygen Thermal effects Aqueous ionic solutions Ionic solutions Molecular dynamics (MD) simulations Water models Solutions
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_01677322_v117_n1-3_p63_Guardia
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_01677322_v117_n1-3_p63_Guardia
record_format	dspace
spelling	todo:paper_01677322_v117_n1-3_p63_Guardia2023-10-03T15:05:16Z A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions Guàrdia, E. Martí, J. García-Tarrés, L. Laria, D. Aqueous ionic solution Hydrogen bonding Molecular dynamics simulation Algorithms Boundary conditions Boundary value problems Computer simulation Hydration Hydrogen Hydrogen bonds Integration Ions Molecular dynamics Oxygen Thermal effects Aqueous ionic solutions Ionic solutions Molecular dynamics (MD) simulations Water models Solutions A series of molecular dynamics (MD) simulations have been carried out to study hydrogen bonding in aqueous ionic solutions at ambient conditions. Alkali metal and halides with different sizes have been considered. A separate study of the hydrogen bond (HB) populations in the first and second hydration shells has been performed and characteristic lifetimes of the hydrogen bonds have been determined in each case. The influence of ion size and charge is discussed. © 2004 Elsevier B.V. All rights reserved. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01677322_v117_n1-3_p63_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	Aqueous ionic solution Hydrogen bonding Molecular dynamics simulation Algorithms Boundary conditions Boundary value problems Computer simulation Hydration Hydrogen Hydrogen bonds Integration Ions Molecular dynamics Oxygen Thermal effects Aqueous ionic solutions Ionic solutions Molecular dynamics (MD) simulations Water models Solutions
spellingShingle	Aqueous ionic solution Hydrogen bonding Molecular dynamics simulation Algorithms Boundary conditions Boundary value problems Computer simulation Hydration Hydrogen Hydrogen bonds Integration Ions Molecular dynamics Oxygen Thermal effects Aqueous ionic solutions Ionic solutions Molecular dynamics (MD) simulations Water models Solutions Guàrdia, E. Martí, J. García-Tarrés, L. Laria, D. A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions
topic_facet	Aqueous ionic solution Hydrogen bonding Molecular dynamics simulation Algorithms Boundary conditions Boundary value problems Computer simulation Hydration Hydrogen Hydrogen bonds Integration Ions Molecular dynamics Oxygen Thermal effects Aqueous ionic solutions Ionic solutions Molecular dynamics (MD) simulations Water models Solutions
description	A series of molecular dynamics (MD) simulations have been carried out to study hydrogen bonding in aqueous ionic solutions at ambient conditions. Alkali metal and halides with different sizes have been considered. A separate study of the hydrogen bond (HB) populations in the first and second hydration shells has been performed and characteristic lifetimes of the hydrogen bonds have been determined in each case. The influence of ion size and charge is discussed. © 2004 Elsevier B.V. All rights reserved.
format	JOUR
author	Guàrdia, E. Martí, J. García-Tarrés, L. Laria, D.
author_facet	Guàrdia, E. Martí, J. García-Tarrés, L. Laria, D.
author_sort	Guàrdia, E.
title	A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions
title_short	A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions
title_full	A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions
title_fullStr	A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions
title_full_unstemmed	A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions
title_sort	molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions
url	http://hdl.handle.net/20.500.12110/paper_01677322_v117_n1-3_p63_Guardia
work_keys_str_mv	AT guardiae amoleculardynamicssimulationstudyofhydrogenbondinginaqueousionicsolutions AT martij amoleculardynamicssimulationstudyofhydrogenbondinginaqueousionicsolutions AT garciatarresl amoleculardynamicssimulationstudyofhydrogenbondinginaqueousionicsolutions AT lariad amoleculardynamicssimulationstudyofhydrogenbondinginaqueousionicsolutions AT guardiae moleculardynamicssimulationstudyofhydrogenbondinginaqueousionicsolutions AT martij moleculardynamicssimulationstudyofhydrogenbondinginaqueousionicsolutions AT garciatarresl moleculardynamicssimulationstudyofhydrogenbondinginaqueousionicsolutions AT lariad moleculardynamicssimulationstudyofhydrogenbondinginaqueousionicsolutions
_version_	1807316982142337024

A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions

Ejemplares similares