Sensitivity Analysis of Water Thermodynamics

Sheng‐Bai Zhu; Chung F. Wong

doi:10.1063/1.464447

Sensitivity Analysis of Water Thermodynamics

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Abstract

<div class="line" id="line-13"> Sensitivity analysis in various thermodynamic properties of liquid water is performed based on two flexible three&hyphen;site models. It is found that the determinative factors for the Helmholtz free energy and the system internal energy are the gas&hyphen;phase O–H bond length and the Lennard&hyphen;Jones radius. The Lennard&hyphen;Jones radius also plays a predominating role in evaluating the thermodynamic pressure. On the other hand, the statistical entropy, the heat capacity at constant volume, and the thermal pressure coefficient are mainly controlled by the parameters relating to the O–H bond stretching. In addition, the Kirkwood  G k  factor is quite sensitive to the cutoff radius in the reaction field geometry. This study helps understand the thermodynamics in liquid water and provides useful hints for further improving the current water models.  </div>

Original language	American English
Journal	Journal of Chemical Physics
Volume	98
DOIs	https://doi.org/10.1063/1.464447
State	Published - Jan 6 1993
Externally published	Yes

Disciplines

Analytical Chemistry
Thermodynamics
Physical Chemistry

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title = "Sensitivity Analysis of Water Thermodynamics",

abstract = " Sensitivity analysis in various thermodynamic properties of liquid water is performed based on two flexible three&hyphen;site models. It is found that the determinative factors for the Helmholtz free energy and the system internal energy are the gas&hyphen;phase O–H bond length and the Lennard&hyphen;Jones radius. The Lennard&hyphen;Jones radius also plays a predominating role in evaluating the thermodynamic pressure. On the other hand, the statistical entropy, the heat capacity at constant volume, and the thermal pressure coefficient are mainly controlled by the parameters relating to the O–H bond stretching. In addition, the Kirkwood  G k  factor is quite sensitive to the cutoff radius in the reaction field geometry. This study helps understand the thermodynamics in liquid water and provides useful hints for further improving the current water models.  ",

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

year = "1993",

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day = "6",

doi = "10.1063/1.464447",

language = "American English",

volume = "98",

journal = "Journal of Chemical Physics",

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TY - JOUR

T1 - Sensitivity Analysis of Water Thermodynamics

AU - Zhu, Sheng‐Bai

AU - Wong, Chung F.

PY - 1993/1/6

Y1 - 1993/1/6

N2 - Sensitivity analysis in various thermodynamic properties of liquid water is performed based on two flexible three&hyphen;site models. It is found that the determinative factors for the Helmholtz free energy and the system internal energy are the gas&hyphen;phase O–H bond length and the Lennard&hyphen;Jones radius. The Lennard&hyphen;Jones radius also plays a predominating role in evaluating the thermodynamic pressure. On the other hand, the statistical entropy, the heat capacity at constant volume, and the thermal pressure coefficient are mainly controlled by the parameters relating to the O–H bond stretching. In addition, the Kirkwood  G k  factor is quite sensitive to the cutoff radius in the reaction field geometry. This study helps understand the thermodynamics in liquid water and provides useful hints for further improving the current water models. 

AB - Sensitivity analysis in various thermodynamic properties of liquid water is performed based on two flexible three&hyphen;site models. It is found that the determinative factors for the Helmholtz free energy and the system internal energy are the gas&hyphen;phase O–H bond length and the Lennard&hyphen;Jones radius. The Lennard&hyphen;Jones radius also plays a predominating role in evaluating the thermodynamic pressure. On the other hand, the statistical entropy, the heat capacity at constant volume, and the thermal pressure coefficient are mainly controlled by the parameters relating to the O–H bond stretching. In addition, the Kirkwood  G k  factor is quite sensitive to the cutoff radius in the reaction field geometry. This study helps understand the thermodynamics in liquid water and provides useful hints for further improving the current water models. 

UR - http://aip.scitation.org/doi/10.1063/1.464447

U2 - 10.1063/1.464447

DO - 10.1063/1.464447

M3 - Article

VL - 98

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

ER -

Sensitivity Analysis of Water Thermodynamics

Abstract

Disciplines

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