000206315 001__ 206315
000206315 005__ 20190317000128.0
000206315 0247_ $$2doi$$a10.1103/PhysRevLett.111.185901
000206315 022__ $$a0031-9007
000206315 02470 $$2ISI$$a000326164800012
000206315 037__ $$aARTICLE
000206315 245__ $$aTranslational and Rotational Diffusion in Water in the Gigapascal Range
000206315 260__ $$bAmerican Physical Society$$c2013
000206315 269__ $$a2013
000206315 336__ $$aJournal Articles
000206315 520__ $$aFirst measurements of the self-dynamics of liquid water in the GPa range are reported. The GPa range has here become accessible through a new setup for the Paris-Edinburgh press specially conceived for quasielastic neutron scattering studies. A direct measurement of both the translational and rotational diffusion coefficients of water along the 400 K isotherm up to 3 GPa, corresponding to the melting point of ice VII, is provided and compared with molecular dynamics simulations. The translational diffusion is observed to strongly decrease with pressure, though its variation slows down for pressures higher than 1 GPa and decouples from that of the shear viscosity. The rotational diffusion turns out to be insensitive to pressure. Through comparison with structural data and molecular dynamics simulations, we show that this is a consequence of the rigidity of the first neighbors shell and of the invariance of the number of hydrogen bonds of a water molecule under high pressure. These results show the inadequacy of the Stokes-Einstein-Debye equations to predict the self-diffusive behavior of water at high temperature and high pressure, and challenge the usual description of hot dense water behaving as a simple liquid.
000206315 700__ $$0247208$$aBove, L. E.$$g234799
000206315 700__ $$aKlotz, S.
000206315 700__ $$aStraessle, Th.
000206315 700__ $$aKoza, M.
000206315 700__ $$aTeixeira, J.
000206315 700__ $$aSaitta, A. M.
000206315 773__ $$j111$$k18$$q185901$$tPhysical Review Letters
000206315 8564_ $$s461168$$uhttps://infoscience.epfl.ch/record/206315/files/PhysRevLett.111.185901.pdf$$yn/a$$zn/a
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000206315 917Z8 $$x234799
000206315 917Z8 $$x148230
000206315 937__ $$aEPFL-ARTICLE-206315
000206315 973__ $$aEPFL$$rREVIEWED$$sPUBLISHED
000206315 980__ $$aARTICLE