Water polarization induced by thermal gradients: The extended simple point charge model (SPC/E)
JA Armstrong, F Bresme - The Journal of Chemical Physics, 2013 - pubs.aip.org
We investigate the non-equilibrium response of extended simple point charge (SPC/E) water
to thermal gradients. Using non-equilibrium molecular dynamics simulations, we show that
SPC/E water features the thermo-polarization orientation effect, namely, water becomes
polarized as a response to a thermal gradient. The polarization field increases linearly with
the thermal gradient, in agreement with predictions of non-equilibrium thermodynamics
theory. This observation confirms the generality of the thermo-polarization effect, first …
to thermal gradients. Using non-equilibrium molecular dynamics simulations, we show that
SPC/E water features the thermo-polarization orientation effect, namely, water becomes
polarized as a response to a thermal gradient. The polarization field increases linearly with
the thermal gradient, in agreement with predictions of non-equilibrium thermodynamics
theory. This observation confirms the generality of the thermo-polarization effect, first …
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