The temperature dependence of intermediate range oxygen-oxygen correlations in liquid water

Schlesinger, Daniel; Wikfeldt, K. Thor; Skinner, Lawrie B.; Benmore, Chris J.; Nilsson, Anders; Pettersson, Lars G. M.

doi:10.1063/1.4961404

Title: The temperature dependence of intermediate range oxygen-oxygen correlations in liquid water

Journal Article · Sun Aug 28 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4961404· OSTI ID:1306686

;

; Benmore, Chris J.; Nilsson, Anders;

We analyze the recent temperature dependent oxygen-oxygen pair-distribution functions from experimental high-precision x-ray diffraction data of bulk water by Skinner et al. [J. Chem. Phys. 141, 214507 (2014)] with particular focus on the intermediate range where small, but significant, correlations are found out to 17 Å. The second peak in the pair-distribution function at 4.5 Å is connected to tetrahedral coordination and was shown by Skinner et al. to change behavior with temperature below the temperature of minimum isothermal compressibility. Here we show that this is associated also with a peak growing at 11 Å which strongly indicates a collective character of fluctuations leading to the enhanced compressibility at lower temperatures. We note that the peak at ~13.2 Å exhibits a temperature dependence similar to that of the density with a maximum close to 277 K or 4 °C. We analyze simulations of the TIP4P/2005 water model in the same manner and find excellent agreement between simulations and experiment albeit with a temperature shift of ~20 K.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: European Research Council (ERC); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357; 667205; 2013-8823

OSTI ID:: 1306686

Alternate ID(s):: OSTI ID: 1312725; OSTI ID: 1389307; OSTI ID: 1420633

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Vol. 145 Journal Issue: 8; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 24 works

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