Soft sticky dipole-quadrupole-octupole potential energy function for liquid water: an approximate moment expansion

The Journal of Chemical Physics
T Ichiye, Ming-Liang Tan

Abstract

A new, efficient potential energy function for liquid water is presented here. The new model, which is referred here as the soft sticky dipole-quadrupole-octupole (SSDQO) model, describes a water molecule as a Lennard-Jones sphere with point dipole, quadrupole, and octupole moments. It is a single-point model and resembles the hard-sphere sticky dipole potential model for water by Bratko et al. [J. Chem. Phys. 83, 6367 (1985)] and the soft sticky dipole model by Ichiye and Liu [J. Phys. Chem. 100, 2723 (1996)] except now the sticky potential consists of an approximate moment expansion for the dimer interaction potential, which is much faster than the true moment expansion. The object here is to demonstrate that the SSDQO potential energy function can accurately mimic the potential energy function of a multipoint model using the moments of that model. First, the SSDQO potential energy function using the dipole, quadruple, and octupole moments from SPC/E, TIP3P, or TIP5P is shown to reproduce the dimer potential energy functions of the respective multipoint model. In addition, in Monte Carlo simulations of the pure liquid at room temperature, SSDQO reproduces radial distribution functions of the respective model. However, the Mon...Continue Reading

References

Jul 1, 1983·Proceedings of the National Academy of Sciences of the United States of America·W F van GunsterenJ P Postma

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Citations

Mar 20, 2013·Journal of the American Chemical Society·Ming-Liang TanToshiko Ichiye
Jun 1, 2007·Physical Chemistry Chemical Physics : PCCP·Jose L F Abascal, C Vega
Jul 18, 2012·Physical Chemistry Chemical Physics : PCCP·Ivan Gladich, Martina Roeselová
Jan 25, 2013·The Journal of Chemical Physics·Wenbo YuAlexander D MacKerell
Apr 12, 2011·The Journal of Chemical Physics·Shuqiang NiuToshiko Ichiye
Oct 18, 2006·The Journal of Chemical Physics·Snehasis ChowdhuriToshiko Ichiye
Mar 25, 2010·The Journal of Chemical Physics·Jerez A Te, Toshiko Ichiye
Oct 10, 2014·The Journal of Chemical Physics·Madan LamichhaneKathie E Newman
Jan 10, 2016·The Journal of Physical Chemistry. B·Mingsen Deng, Hujun Shen
Jan 21, 2008·Chemical Physics Letters·Benzhuo Lu, J Andrew McCammon
Sep 12, 2008·Journal of Computational Chemistry·T R Walsh, T Liang
Oct 30, 2010·Chemical Physics Letters·Jerez A TeToshiko Ichiye
Nov 13, 2015·The Journal of Physical Chemistry. B·Ming-Liang TanToshiko Ichiye
Jul 15, 2015·The Journal of Chemical Physics·Rui QiPengyu Ren
May 17, 2011·Computer Physics Communications·Apostol Gramada, Philip E Bourne
Jan 3, 2015·The Journal of Chemical Physics·Ming-Liang TanToshiko Ichiye
Jul 28, 2016·The Journal of Chemical Physics·Kelly N TranToshiko Ichiye
Nov 23, 2017·The Journal of Chemical Physics·Chamila Chathuranga Dharmawardhana, Toshiko Ichiye
Mar 5, 2009·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Apostol Gramada, Philip E Bourne
Mar 25, 2014·Journal of Chemical Theory and Computation·Hujun ShenGuohui Li
Nov 18, 2014·The Journal of Physical Chemistry Letters·Saeed IzadiAlexey V Onufriev
Sep 28, 2017·Chemical Reviews·Emiliano BriniKen A Dill
Oct 9, 2012·Journal of Chemical Theory and Computation·Riccardo Baron, Valeria Molinero
Feb 26, 2015·The Journal of Physical Chemistry. B·Joseph R Cendagorta, Toshiko Ichiye
Nov 27, 2019·The Journal of Physical Chemistry. B·Philip E MasonJohn W Brady

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