Influence of the Drude charge value on the performance of polarisable water model

a test for microscopic and macroscopic parameters

A. Asmadi, T. Kirchner, W. Abdallah, M.V. Fedorov, M.R. Stukan

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

We report a molecular dynamics simulation of liquid water using the SWM4-NDP polarizable water model that belongs to the class of Drude oscillator type models. Generally, parameterisation protocols currently used for this type of models implicitly assume the validity of point-dipole approximation for the induced dipole (where the response of the dipole to the external field should depend only on the value of polarizability but not on the actual values of the charge or spring constant of the Drude oscillator). Therefore, possible dependency of the model results from the Drude charge/spring constant is often neglected. However, we show in this paper that the point-dipole approximation condition is actually not satisfied for a range of Drude oscillator parameters; that leads to a significant dependency of the obtained results from the particular choice of the Drude charge/spring constant. We analyzed the influence of the Drude charge value on the main macroscopic properties of water given by the SWM4-NDP water model (including density, static dielectric constant, self-diffusion constant, and surface tension). Our results show that (in general) the properties of model water do depend on the Drude charge value. We also provide an estimate for the Drude charge value (- 10e) above which the point-dipole limit is achieved with good accuracy. In this paper we also discuss the differences in the convergence behaviour of different model water properties. Based on the obtained results we developed a new re-parameterised version of the SWM4-NDP model (SWM4-NDP10e) where the point-dipole limit condition is satisfied. We show that the model reproduces well important macroscopic as well as microscopic properties of water at ambient conditions.
Original languageEnglish
Pages (from-to)245-251
Number of pages7
JournalJournal of Molecular Liquids
Volume188
DOIs
Publication statusPublished - 1 Jan 2013

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Water
water
dipoles
oscillators
Parameterization
approximation
parameterization
Surface tension
Molecular dynamics
interfacial tension
Permittivity
permittivity
molecular dynamics
Computer simulation
Liquids
estimates
liquids
simulation

Keywords

  • point-dipole limit
  • molecular dynamics
  • water
  • polarizable model
  • drude charge value

Cite this

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title = "Influence of the Drude charge value on the performance of polarisable water model: a test for microscopic and macroscopic parameters",
abstract = "We report a molecular dynamics simulation of liquid water using the SWM4-NDP polarizable water model that belongs to the class of Drude oscillator type models. Generally, parameterisation protocols currently used for this type of models implicitly assume the validity of point-dipole approximation for the induced dipole (where the response of the dipole to the external field should depend only on the value of polarizability but not on the actual values of the charge or spring constant of the Drude oscillator). Therefore, possible dependency of the model results from the Drude charge/spring constant is often neglected. However, we show in this paper that the point-dipole approximation condition is actually not satisfied for a range of Drude oscillator parameters; that leads to a significant dependency of the obtained results from the particular choice of the Drude charge/spring constant. We analyzed the influence of the Drude charge value on the main macroscopic properties of water given by the SWM4-NDP water model (including density, static dielectric constant, self-diffusion constant, and surface tension). Our results show that (in general) the properties of model water do depend on the Drude charge value. We also provide an estimate for the Drude charge value (- 10e) above which the point-dipole limit is achieved with good accuracy. In this paper we also discuss the differences in the convergence behaviour of different model water properties. Based on the obtained results we developed a new re-parameterised version of the SWM4-NDP model (SWM4-NDP10e) where the point-dipole limit condition is satisfied. We show that the model reproduces well important macroscopic as well as microscopic properties of water at ambient conditions.",
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Influence of the Drude charge value on the performance of polarisable water model : a test for microscopic and macroscopic parameters. / Asmadi, A.; Kirchner, T.; Abdallah, W.; Fedorov, M.V.; Stukan, M.R.

In: Journal of Molecular Liquids, Vol. 188, 01.01.2013, p. 245-251.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Influence of the Drude charge value on the performance of polarisable water model

T2 - a test for microscopic and macroscopic parameters

AU - Asmadi, A.

AU - Kirchner, T.

AU - Abdallah, W.

AU - Fedorov, M.V.

AU - Stukan, M.R.

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N2 - We report a molecular dynamics simulation of liquid water using the SWM4-NDP polarizable water model that belongs to the class of Drude oscillator type models. Generally, parameterisation protocols currently used for this type of models implicitly assume the validity of point-dipole approximation for the induced dipole (where the response of the dipole to the external field should depend only on the value of polarizability but not on the actual values of the charge or spring constant of the Drude oscillator). Therefore, possible dependency of the model results from the Drude charge/spring constant is often neglected. However, we show in this paper that the point-dipole approximation condition is actually not satisfied for a range of Drude oscillator parameters; that leads to a significant dependency of the obtained results from the particular choice of the Drude charge/spring constant. We analyzed the influence of the Drude charge value on the main macroscopic properties of water given by the SWM4-NDP water model (including density, static dielectric constant, self-diffusion constant, and surface tension). Our results show that (in general) the properties of model water do depend on the Drude charge value. We also provide an estimate for the Drude charge value (- 10e) above which the point-dipole limit is achieved with good accuracy. In this paper we also discuss the differences in the convergence behaviour of different model water properties. Based on the obtained results we developed a new re-parameterised version of the SWM4-NDP model (SWM4-NDP10e) where the point-dipole limit condition is satisfied. We show that the model reproduces well important macroscopic as well as microscopic properties of water at ambient conditions.

AB - We report a molecular dynamics simulation of liquid water using the SWM4-NDP polarizable water model that belongs to the class of Drude oscillator type models. Generally, parameterisation protocols currently used for this type of models implicitly assume the validity of point-dipole approximation for the induced dipole (where the response of the dipole to the external field should depend only on the value of polarizability but not on the actual values of the charge or spring constant of the Drude oscillator). Therefore, possible dependency of the model results from the Drude charge/spring constant is often neglected. However, we show in this paper that the point-dipole approximation condition is actually not satisfied for a range of Drude oscillator parameters; that leads to a significant dependency of the obtained results from the particular choice of the Drude charge/spring constant. We analyzed the influence of the Drude charge value on the main macroscopic properties of water given by the SWM4-NDP water model (including density, static dielectric constant, self-diffusion constant, and surface tension). Our results show that (in general) the properties of model water do depend on the Drude charge value. We also provide an estimate for the Drude charge value (- 10e) above which the point-dipole limit is achieved with good accuracy. In this paper we also discuss the differences in the convergence behaviour of different model water properties. Based on the obtained results we developed a new re-parameterised version of the SWM4-NDP model (SWM4-NDP10e) where the point-dipole limit condition is satisfied. We show that the model reproduces well important macroscopic as well as microscopic properties of water at ambient conditions.

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EP - 251

JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

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