Exact molecular direct, cavity, and bridge functions in water system

The Journal of Chemical Physics
Luc Belloni

Abstract

The exact molecular bridge function of the extended simple point charge model of liquid water at room temperature is extracted from Monte Carlo (MC) simulation data. The projections gμνmnl(r) onto rotational invariants of the highly directional pair distribution function g(r,Ω) are accumulated during simulation performed with N = 512 molecules (cubic box size L ≈ 25 Å). Making intensive use of anisotropic integral equation techniques, the molecular Ornstein-Zernike equation fed with the MC data available at short distances and completed beyond L/2 with the hypernetted chain closure valid at long distances is then inverted in order to derive on the whole r range the direct correlation function cμνmnl(r), the cavity function yμνmnl(r), the negative excess potential of mean force lnyμνmnl(r), and, finally, the holy grail in such liquid state theory, the bridge function bμνmnl(r) projections. For completeness, the short distance domain inside the soft core can be reached, thanks to the use of a specially designed anisotropic finite potential which replaces the true one between a single pair of molecules in the simulation. The final bridge function b(r,Ω) of bulk water presents strong, non-universal directional features and can now ...Continue Reading

References

Aug 16, 2006·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·David L CheungAndrew J Masters
Nov 13, 2008·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·David L CheungMatthias Schmidt
Jan 18, 2011·Journal of the American Chemical Society·Felix SedlmeierRoland R Netz
May 12, 2011·The Journal of Physical Chemistry. B·Shuangliang ZhaoJianzhong Wu
May 24, 2011·The Journal of Chemical Physics·Shuangliang ZhaoDaniel Borgis
Apr 24, 2012·The Journal of Chemical Physics·Joël Puibasset, Luc Belloni
Jul 26, 2013·The Journal of Chemical Physics·Shuangliang ZhaoDaniel Borgis
Sep 10, 2017·The Journal of Chemical Physics·Lu DingLuc Belloni

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Citations

Sep 10, 2018·The Journal of Chemical Physics·Luc Belloni
Mar 19, 2019·Chemical Science·Guillaume JeanmairetMathieu Salanne
Jan 28, 2021·The Journal of Chemical Physics·F Lucco CastelloJ C Dyre
Jun 26, 2020·Journal of Chemical Information and Modeling·Sohvi LuukkonenMaximilien Levesque
May 30, 2020·The Journal of Physical Chemistry. B·Bin W ZhangRonald M Levy
Jul 11, 2020·The Journal of Physical Chemistry. B·Daniel BorgisGuillaume Jeanmairet

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