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...

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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

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