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The role of ion-water interactions in determining the Soret coefficient of LiCl aqueous solutions

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Title: The role of ion-water interactions in determining the Soret coefficient of LiCl aqueous solutions
Authors: Di Lecce, S
Albrecht, T
Bresme, F
Item Type: Journal Article
Abstract: The application of a thermal gradient to an aqueous electrolyte solution induces the Soret effect, and the salt migrates towards hot (thermophilic) or cold regions (thermophobic). Experimental studies of LiCl reported changes in the sign of the Soret coefficient as well as a minimum in this coefficient at specific salt concentrations and temperatures. At the minimum the thermodiffusive response of the solution is enhanced significantly. We have performed non-equilibrium molecular dynamics simulations of LiCl solutions to quantify the dependence of the sign change and minimum of the Soret coefficient with salt concentration and temperature. We find that the ion mass plays a secondary role in determining the magnitude of the Soret coefficient, while the diameter of the cation has a significant impact on the coefficient and on the observation of the minimum. Our simulations show that the ordering of water around Li+ plays a key role in determining the Soret coefficient of LiCl salts.
Issue Date: 15-Mar-2017
Date of Acceptance: 15-Mar-2017
URI: http://hdl.handle.net/10044/1/48288
DOI: https://dx.doi.org/10.1039/c7cp01241a
ISSN: 1463-9076
Publisher: Royal Society of Chemistry
Start Page: 9575
End Page: 9583
Journal / Book Title: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume: 19
Issue: 14
Copyright Statement: © 2017 the Owner Societies.
Sponsor/Funder: Engineering & Physical Science Research Council (EPSRC)
Funder's Grant Number: EP/J003859/1
Keywords: Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
THERMAL-DIFFUSION
MOLECULAR-DYNAMICS
TEMPERATURE-DEPENDENCE
HIGH-PRESSURE
POLARIZABLE WATER
LIQUID-MIXTURES
SCATTERING
SYSTEMS
THERMODIFFUSION
SIMULATIONS
Chemical Physics
02 Physical Sciences
03 Chemical Sciences
Publication Status: Published
Appears in Collections:Chemistry
Faculty of Natural Sciences