The rich phase behavior of the thermopolarization of water: from a reversal in the polarization, to enhancement near criticality conditions
File(s)
Accepted version
Author(s)
Iriarte-Carretero, I
Gonzalez, MA
Armstrong, J
Fernandez-Alonso, F
Bresme, F
Type
Journal Article
Abstract
We investigate using non-equilibrium molecular dynamics simulations the polarization of water induced by thermal gradients using the accurate TIP4P/2005 water model. The full dependence of the polarization covering a wide range of thermodynamic states, from near supercritical to ambient conditions, is reported. Our results show a strong dependence of the thermo-polarization field with the thermodynamic state. The field features a strong enhancement near the critical point, which can be rationalized in terms of the large increase and ultimately the divergence of the thermal expansion of the fluid at the critical temperature. We also show that the TIP4P/2005 model features a reversal in the sign of the thermal polarization at densities ∼1 g cm−3. The latter result is consistent with the recent observation of this reversal phenomenon in SPC/E water and points the existence of this general physical phenomenon in water.
Date Issued
2016-07-01
Date Acceptance
2016-06-29
Citation
Physical Chemistry Chemical Physics, 2016, 18, pp.19894-19901
ISSN
1463-9084
Publisher
Royal Society of Chemistry
Start Page
19894
End Page
19901
Journal / Book Title
Physical Chemistry Chemical Physics
Volume
18
Copyright Statement
This journal is © the Owner Societies 2016.
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Science and Technology Facilities Council (STFC)
Grant Number
EP/J003859/1
PO 4070099066
Subjects
Chemical Physics
02 Physical Sciences
03 Chemical Sciences
Publication Status
Published