The structure of water around the compressibility minimum

Benmore, C. J.; Parise, J.; Neuefeind, J. C.

doi:10.1063/1.4902412

Title: The structure of water around the compressibility minimum

Journal Article · Wed Dec 03 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4902412· OSTI ID:1236552

Benmore, C. J. ^[1]; Parise, J. ^[2]; Neuefeind, J. C. ^[3]

Argonne National Lab. (ANL), Argonne, IL (United States)
Stony Brook Univ., NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Here we present diffraction data that yield the oxygen-oxygen pair distribution function, gOO(r) over the range 254.2–365.9 K. The running O-O coordination number, which represents the integral of the pair distribution function as a function of radial distance, is found to exhibit an isosbestic point at 3.30(5) Å. The probability of finding an oxygen atom surrounding another oxygen at this distance is therefore shown to be independent of temperature and corresponds to an O-O coordination number of 4.3(2). Moreover, the experimental data also show a continuous transition associated with the second peak position in gOO(r) concomitant with the compressibility minimum at 319 K.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC00112704; AC02-06CH11357; FG02-09ER46650

OSTI ID:: 1236552

Alternate ID(s):: OSTI ID: 1226579

Report Number(s):: BNL-108194-2015-JA; R&D Project: LS001

Journal Information:: Journal of Chemical Physics, Vol. 141, Issue 21; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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