Hydrogen-Bond Structure and Low-Frequency Dynamics of Electrolyte Solutions: Hydration Numbers from ab Initio Water Reorientation Dynamics and Dielectric Relaxation Spectroscopy.
ab initio molecular dynamics
dielectric relaxation spectroscopy
electrolyte solutions
hydration number
water orientational dynamics
Journal
Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN: 1439-7641
Titre abrégé: Chemphyschem
Pays: Germany
ID NLM: 100954211
Informations de publication
Date de publication:
16 10 2020
16 10 2020
Historique:
received:
10
06
2020
revised:
31
08
2020
pubmed:
1
9
2020
medline:
1
9
2020
entrez:
1
9
2020
Statut:
ppublish
Résumé
We present an atomistic simulation scheme for the determination of the hydration number (h) of aqueous electrolyte solutions based on the calculation of the water dipole reorientation dynamics. In this methodology, the time evolution of an aqueous electrolyte solution generated from ab initio molecular dynamics simulations is used to compute the reorientation time of different water subpopulations. The value of h is determined by considering whether the reorientation time of the water subpopulations is retarded with respect to bulk-like behavior. The application of this computational protocol to magnesium chloride (MgCl
Identifiants
pubmed: 32866322
doi: 10.1002/cphc.202000498
pmc: PMC7702081
doi:
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
2334-2346Subventions
Organisme : National Research Foundation of Korea (NRF)
ID : 2016R1A3B1908336
Pays : International
Organisme : Accelerating CCS Technologies
ID : 294766
Pays : International
Organisme : Department for Business, Energy and Industrial Strategy (BEIS)
Pays : International
Organisme : QMUL Principal's Postgraduate Research Studentships
Pays : International
Organisme : EPSRC
ID : EP/P020194/1
Pays : International
Organisme : EPSRC
ID : EP/L000202
Pays : International
Informations de copyright
© 2020 The Authors. Published by Wiley-VCH GmbH.
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