8th Liquid Matter Conference September 6-10, 2011 Wien, Austria ...

Tue 611:23-14:00P9.45Heat transport in liquid water and amorphous icesJordan Muscatello 11 Imperial College London, 77 Dover Flats, Old Kent Road SE1 5NL, London,United KingdomRecently we have shown that water polarizes as a response to a thermal gradient. This effect resultsin sizable electrostatic fields. In this work we explore this novel phenomenon and investigate heattransport in water at different thermodynamic conditions: from those characteristic of the liquidto states corresponding to amorphous ice. Our approach is based on non-equilibrium moleculardynamics (NEMD) simulations, which emulate an experimental set up by explicitly modelling thetemperature gradient across the sample. We employ NEMD to investigate thermal polarization andmechanisms of heat transport by computing separately intra, intermolecular as well as hydrogenbond contributions to the heat flux. This information is useful to advance a microscopic interpretationof the anomalous increase of the thermal conductivity of water with temperature, which isobserved in experiments as well as in our simulations. We further extend our investigations toamorphous ice (low density amorphous ice LDA) phases. We show the formation of LDA phasesunder thermal gradients, and analyze in detail kinetic, potential and collisional contributions to thecorresponding heat flux. Our results provide valuable information to develop a microscopic modelof heat transport in amorphous ice phases, which have been suggested to play an important role inthe preservation of life at low temperatures.45