TITLE

Sensitivity analysis of distribution functions of liquid water

AUTHOR(S)
Zhu, Sheng-Bai; Wong, Chung F.
PUB. DATE
December 1993
SOURCE
Journal of Chemical Physics;12/1/1993, Vol. 99 Issue 11, p9047
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
We have carried out sensitivity analysis studies to identify the most important potential parameters of the SPC and the TIP3P flexible water models in determining three distribution functions of liquid water—the site–site radial distribution functions, the distribution function of the interaction energy of a water molecule with its surrounding [Pu(ub)], and the distribution function of the local electric field at the oxygen of a water molecule projected along the permanent dipole moment vector of the water molecule [Pe(E·μ0)]. The site–site radial distribution functions of each water model are most sensitive to the equilibrium O–H bond length (rOH) and the Lennard-Jones radius (σ) of the model. In addition to these two parameters, the cut-off radius (Rcut) in the reaction field geometry and the atomic partial charges are also important in affecting Pu(ub) of each model, especially the wings of the distribution. The oxygen charge affects the low energy wing of Pu(ub) more than the high energy wing, whereas the hydrogen charge mainly affects the high energy wing and has little effect on the low energy wing of the distribution. As for Pe(E·μ0), which provides an indirect check of the validity of the effective charge approximation in accounting for molecular polarizability, the leading factors are rOH, σ, and Rcut. These parameters affect the distribution wings of Pe(E·μ0) the most. The key advantage of the sensitivity analysis technique is that it provides a systematic and economical means for studying the role of each parameter of a water model in affecting the properties of the model.
ACCESSION #
7610264

 

Related Articles

  • Instability in the infinite dimensional hard sphere fluid. Klein, W.; Frisch, H. L. // Journal of Chemical Physics;1/15/1986, Vol. 84 Issue 2, p968 

    We derive equations for the single particle distribution function and the k dependent structure factor for hard sphere fluids in the infinite dimension (d=∞) limit. Consistent with an earlier prediction that hard spheres will have mean field behavior in the d→∞ limit we find a...

  • A model for the asymptotic behavior of loop entanglement in a constrained liquid region. Lacher, R. C.; Bryant, J. L.; Howard, L. N. // Journal of Chemical Physics;11/15/1986, Vol. 85 Issue 10, p6147 

    A constrained liquid region in a semicrystalline polymer has been modeled by random walk in the slab defined by two parallel planes a distance M units apart in space. Loops (walks beginning and ending on the same plane) play the role of strands of polymer that exit and reenter the same crystal...

  • Experimental determination of the site–site radial distribution functions of supercooled ultrapure bulk water. Botti, A.; Bruni, F.; Isopo, A.; Ricci, M. A.; Soper, A. K. // Journal of Chemical Physics;10/1/2002, Vol. 117 Issue 13, p6196 

    Neutron diffraction data on three isotopically substituted samples of liquid water in the supercooled regime are presented. Supercooling of ultrapure water has been achieved by means of a polytetrafluoroethylene coating on a standard vanadium sample container. Supercooling water to T = 267 K,...

  • New Manifestation of the Statistical Nature of Orientation Ordering in Impure Nematics. Aver’yanov, E. M.; Rumyantsev, V. G. // JETP Letters;7/10/2002, Vol. 76 Issue 1, p40 

    It is found that the splitting of polarized electron absorption bands of impurity dye molecules is inverted with temperature in a nematic liquid-crystal matrix. This effect is caused by the statistical nature of orientation ordering of impurity molecules and by the manifestation of higher order...

  • The size distribution of rigid segments in a one-dimensional equilibrium fluid. Burgos, E.; Bonadeo, H. // Journal of Chemical Physics;10/15/1990, Vol. 93 Issue 8, p6003 

    The possibility of obtaining information on the size distribution of a rigid segment 1D fluid from its experimentally determined radial distribution function, subject to random noise, was investigated. It was found that a direct determination of the size distributions is impossible since the...

  • Pair Radial Distribution Function of Simple Classical Liquids. Petrov, Yu. V.; Shuryashkina, E. A. // JETP Letters;8/25/2001, Vol. 74 Issue 4, p200 

    The system of ordinary differential equations is derived for the self-consistent potential and pair radial distribution function of a simple classical liquid, for which the pair potential energy of “bare” particles is the sum of Yukawa potentials accounting for the repulsion at small...

  • A molecular-orbital derived polarization potential for liquid water. Jiali Gao // Journal of Chemical Physics;8/8/1998, Vol. 109 Issue 6, p2346 

    Evaluates a molecular-orbital derived polarization model for liquid water. Determination of the charge polarization of the molecule; Use of a hybrid quantum mechanical and molecular mechanical technique; Provision of good estimates for the radial distribution functions.

  • Reproductive biology of the loliginid squid, Alloteuthis subulata, in the north-east Atlantic and adjacent waters. Lee Hastie; Marianne Nyegaard; Martin Collins; Ana Moreno; Joao Pereira; Uwe Piatkowski; Graham Pierce // Aquatic Living Resources;Jan2009, Vol. 22 Issue 1, p35 

    A study of the reproductive biology of the loliginid squid, Alloteuthis subulata in the North Sea, Irish Sea and Portuguese waters was carried out. A predominance of small squid (<50?mm ML) during autumn was observed in all three areas. Multi-modal size-frequency distributions were apparent in...

  • Occurrence, distribution, and seasonal variation of estrogenic compounds and antibiotic residues in Jiulongjiang River, South China. Zhang, Xian; Zhang, Dandan; Zhang, Han; Luo, Zhuanxi; Yan, Changzhou // Environmental Science & Pollution Research;Jun2012, Vol. 19 Issue 5, p1392 

    Background and purpose: Estrogenic compounds and antibiotic residues in environment are receiving significant attention because of their potential adverse effects on ecosystems and human health. The objectives of this study were to determine the occurrence and seasonal variability of eight kinds...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics