Temperature inversion of the thermal polarization of water

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
Jeff Armstrong, Fernando Bresme

Abstract

Temperature gradients polarize water, a nonequilibrium effect that may result in significant electrostatic fields for strong thermal gradients. Using nonequilibrium molecular dynamics simulations, we show that the thermal polarization features a significant dependence with temperature that ultimately leads to an inversion phenomenon, whereby the polarization field reverses its sign at a specific temperature. Temperature inversion effects have been reported before in the Soret coefficient of aqueous solutions, where the solution changes from thermophobic to thermophilic at specific temperatures. We show that a similar inversion behavior is observed in pure water. Microscopically, the inversion is the result of a balance of dipolar and quadrupolar contributions and the strong temperature dependence of the quadrupolar contribution, which is determined by the thermal expansion of the liquid.

References

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Citations

Mar 23, 2017·Scientific Reports·Silvia Di LecceFernando Bresme
Jul 12, 2016·Physical Chemistry Chemical Physics : PCCP·Irene Iriarte-CarreteroFernando Bresme
Jul 20, 2017·The Journal of Physical Chemistry Letters·Kiharu Abe, Kim Hyeon-Deuk
Apr 13, 2018·Physical Chemistry Chemical Physics : PCCP·Irene Iriarte-CarreteroFernando Bresme
Apr 16, 2016·Physical Chemistry Chemical Physics : PCCP·Christopher D DaubFernando Bresme
Dec 7, 2018·Physical Chemistry Chemical Physics : PCCP·Andrea Gardin, Alberta Ferrarini
Sep 7, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Doreen Niether, Simone Wiegand
Apr 26, 2017·Proceedings of the National Academy of Sciences of the United States of America·Peter WirnsbergerDaan Frenkel
Jun 16, 2018·Physical Review Letters·P WirnsbergerA Reinhardt
Jan 3, 2018·The Journal of Physical Chemistry. B·Silvia Di Lecce, Fernando Bresme

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