Soret coefficients and thermal conductivities of alkali halide aqueous solutions via non-equilibrium molecular dynamics simulations
File(s)
Accepted version
Author(s)
Di Lecce, Silvia
Bresme, Fernando
Type
Journal Article
Abstract
Thermal gradients induce thermodiffusion, the Ludwig–Soret effect, which might be exploited in biotechnological, chemical, micro and nanofluidic applications. It has been shown that thermodiffusion depends very sensitively on the nature of the solute, suggesting that water–solute interactions play an important role in determining the preference of solutes to move towards hot or cold regions. Here we employ non-equilibrium molecular dynamics computations to gain insight into the role of water–ion interactions on the strength and sign of the Soret coefficient of alkali halide solutions. By performing simulations with different force-fields, we draw conclusions on the dependence of the thermodiffusive response with the properties of the first hydration shell of the ions. We further compute the thermal conductivity of aqueous solutions. State-of-the art force-fields reproduce the decrease of the thermal conductivity with increasing salt concentration when the thermal conductivity of pure water is corrected to match experimental data.
Date Issued
2019-03-24
Date Acceptance
2018-05-23
Citation
Molecular Simulation, 2019, 45 (4-5), pp.351-357
ISSN
0892-7022
Publisher
Taylor & Francis
Start Page
351
End Page
357
Journal / Book Title
Molecular Simulation
Volume
45
Issue
4-5
Copyright Statement
© 2018 Taylor & Francis. This is an Accepted Manuscript of an article published by Taylor & Francis in Molecular Simulation on 13th June 2018, available online: https://dx.doi.org/10.1080/08927022.2018.1481960.
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Grant Number
EP/J003859/1
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
Soret effect
electrolye solutions
thermal conductivity
non-equilibrium molecular dynamics
TEMPERATURE-DEPENDENCE
SODIUM-CHLORIDE
DIFFUSION
ION
TRANSPORT
GRADIENTS
MIXTURES
DRIVEN
STATE
LI+
02 Physical Sciences
03 Chemical Sciences
Chemical Physics
Notes
peerreview_statement: The publishing and review policy for this title is described in its Aims & Scope. aims_and_scope_url: http://www.tandfonline.com/action/journalInformation?show=aimsScope&journalCode=gmos20
Publication Status
Published
Date Publish Online
2018-06-13