Sensitivity Analysis of Distribution Functions of Liquid Water

Sheng‐Bai Zhu; Chung F. Wong

doi:10.1063/1.465572

Sensitivity Analysis of Distribution Functions of Liquid Water

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Abstract

<div class="line" id="line-29"> 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 [ P u ( u b )], 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 [ P e ( E ⋅μ 0 )]. The site–site radial distribution functions of each water model are most sensitive to the equilibrium O–H bond length ( r OH ) and the Lennard&hyphen;Jones radius (σ) of the model. In addition to these two parameters, the cut&hyphen;off radius ( R cut ) in the reaction field geometry and the atomic partial charges are also important in affecting  P u ( u b ) of each model, especially the wings of the distribution. The oxygen charge affects the low energy wing of  P u ( u b ) 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  P e ( E ⋅μ 0 ), which provides an indirect check of the validity of the effective charge approximation in accounting for molecular polarizability, the leading factors are  r OH , σ, and  R cut . These parameters affect the distribution wings of  P e ( E ⋅μ 0 ) 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.   </div>

Original language	American English
Journal	Journal of Chemical Physics
Volume	99
DOIs	https://doi.org/10.1063/1.465572
State	Published - Jan 12 1993
Externally published	Yes

Disciplines

Atomic, Molecular and Optical Physics
Analytical Chemistry

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title = "Sensitivity Analysis of Distribution Functions of Liquid Water",

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 [ P u ( u b )], 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 [ P e ( E ⋅μ 0 )]. The site–site radial distribution functions of each water model are most sensitive to the equilibrium O–H bond length ( r OH ) and the Lennard&hyphen;Jones radius (σ) of the model. In addition to these two parameters, the cut&hyphen;off radius ( R cut ) in the reaction field geometry and the atomic partial charges are also important in affecting  P u ( u b ) of each model, especially the wings of the distribution. The oxygen charge affects the low energy wing of  P u ( u b ) 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  P e ( E ⋅μ 0 ), which provides an indirect check of the validity of the effective charge approximation in accounting for molecular polarizability, the leading factors are  r OH , σ, and  R cut . These parameters affect the distribution wings of  P e ( E ⋅μ 0 ) 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.   ",

author = "Sheng‐Bai Zhu and Wong, {Chung F.}",

year = "1993",

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day = "12",

doi = "10.1063/1.465572",

language = "American English",

volume = "99",

journal = "Journal of Chemical Physics",

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T1 - Sensitivity Analysis of Distribution Functions of Liquid Water

AU - Zhu, Sheng‐Bai

AU - Wong, Chung F.

PY - 1993/1/12

Y1 - 1993/1/12

N2 - 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 [ P u ( u b )], 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 [ P e ( E ⋅μ 0 )]. The site–site radial distribution functions of each water model are most sensitive to the equilibrium O–H bond length ( r OH ) and the Lennard&hyphen;Jones radius (σ) of the model. In addition to these two parameters, the cut&hyphen;off radius ( R cut ) in the reaction field geometry and the atomic partial charges are also important in affecting  P u ( u b ) of each model, especially the wings of the distribution. The oxygen charge affects the low energy wing of  P u ( u b ) 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  P e ( E ⋅μ 0 ), which provides an indirect check of the validity of the effective charge approximation in accounting for molecular polarizability, the leading factors are  r OH , σ, and  R cut . These parameters affect the distribution wings of  P e ( E ⋅μ 0 ) 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.  

AB - 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 [ P u ( u b )], 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 [ P e ( E ⋅μ 0 )]. The site–site radial distribution functions of each water model are most sensitive to the equilibrium O–H bond length ( r OH ) and the Lennard&hyphen;Jones radius (σ) of the model. In addition to these two parameters, the cut&hyphen;off radius ( R cut ) in the reaction field geometry and the atomic partial charges are also important in affecting  P u ( u b ) of each model, especially the wings of the distribution. The oxygen charge affects the low energy wing of  P u ( u b ) 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  P e ( E ⋅μ 0 ), which provides an indirect check of the validity of the effective charge approximation in accounting for molecular polarizability, the leading factors are  r OH , σ, and  R cut . These parameters affect the distribution wings of  P e ( E ⋅μ 0 ) 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.  

UR - https://aip.scitation.org/doi/10.1063/1.465572

U2 - 10.1063/1.465572

DO - 10.1063/1.465572

M3 - Article

VL - 99

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

ER -

Sensitivity Analysis of Distribution Functions of Liquid Water

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