Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102456
Title: Communication: Kinetic and pairing contributions in the dielectric spectra of electrolyte solutions
Authors: Sega, M.
Kantorovich, S. S.
Holm, C.
Arnold, A.
Issue Date: 2014
Publisher: American Institute of Physics Inc.
Citation: Communication: Kinetic and pairing contributions in the dielectric spectra of electrolyte solutions / M. Sega, S. S. Kantorovich, C. Holm, et al. — DOI 10.1063/1.4880237 // Journal of Chemical Physics. — 2014. — Vol. 140. — Iss. 21. — 211101.
Abstract: In the late 1970s, Hubbard and Onsager predicted that adding salt to a polar solution would result in a reduced dielectric permittivity that arises from the unexpected tendency of solvent dipoles to align opposite to the applied field. Here we develop a novel non-equilibrium molecular dynamics simulation approach to determine this decrement accurately. Using a thermodynamic consistent allatom force field we show that for an aqueous solution containing sodium chloride around 4.8 mol/l, this effect accounts for 12% of the total dielectric permittivity. The dielectric decrement can be strikingly different if a less accurate force field for the ions is used. Using the widespread GROMOS parameters, we observe in fact an increment of the dielectric permittivity rather than a decrement, caused by ion pairing and introduced by a too low dispersion force. © 2014 AIP Publishing LLC.
Keywords: MOLECULAR DYNAMICS
ALL-ATOM FORCE FIELD
APPLIED FIELD
DIELECTRIC PERMITTIVITIES
DIELECTRIC SPECTRA
ELECTROLYTE SOLUTIONS
LOW DISPERSIONS
NON EQUILIBRIUM MOLECULAR DYNAMIC (NEMD)
POLAR SOLUTIONS
PERMITTIVITY
CHLORINE DERIVATIVE
ELECTROLYTE
INORGANIC SALT
POTASSIUM
SODIUM
SOLUTION AND SOLUBILITY
SOLVENT
WATER
CHEMISTRY
KINETICS
MOLECULAR DYNAMICS
SOLUTION AND SOLUBILITY
THERMODYNAMICS
CHLORINE COMPOUNDS
ELECTROLYTES
KINETICS
MOLECULAR DYNAMICS SIMULATION
POTASSIUM
SALTS
SODIUM
SOLUTIONS
SOLVENTS
THERMODYNAMICS
WATER
URI: http://hdl.handle.net/10995/102456
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84902438403
PURE ID: 432527
0e50a5fa-52b0-43e0-9241-75d1d594224a
ISSN: 219606
DOI: 10.1063/1.4880237
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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