Homogeneous nucleation of water in Argon: nucleation rate computation from molecular simulations of TIP4P and TIP4P/2005 water model

Jacques Dam, R. Dumitrescu, S.V. Gaastra-Nadea, D.M.J. Smeulders

Onderzoeksoutput: ArticleAcademicpeer review

Uittreksel

Molecular dynamics (MD) simulations were conducted to study nucleation of water at 350 K in argon using TIP4P and TIP4P/2005 water models. We found that the stability of any cluster, even if large, strongly depends on the energetic interactions with its vicinity, while the stable clusters change their composition almost entirely during nucleation. Using the threshold method, direct nucleation rates are obtained. Our nucleation rates are found to be 1.08×1027 cm⁻³ s⁻¹ for TIP4P and 2.30×1027 cm⁻³ s⁻¹ for TIP4P/2005. The latter model prescribes a faster dynamics than the former, with a nucleation rate two times larger due to its higher electrostatic charges. The non-equilibrium water densities derived from simulations and state-of-art equilibrium parameters from Vega and de Miguel [J. Chem. Phys. 126, 154707 (2007)] are used for the classical nucleation theory (CNT) prediction. The CNT overestimates our results for both water models, where TIP4P/2005 shows largest discrepancy. Our results complement earlier data at high nucleation rates and supersaturations in the Hale plot [Phys. Rev. A 33, 4156 (1986)], and are consistent with MD data on the SPC/E and the TIP4P/2005 model.
Originele taal-2English
TijdschriftJournal of chemical physics
Volume146
Nummer van het tijdschrift8
DOI's
StatusPublished - 2017
Extern gepubliceerdJa

Keywords

  • moleculaire dynamica

Citeer dit

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title = "Homogeneous nucleation of water in Argon: nucleation rate computation from molecular simulations of TIP4P and TIP4P/2005 water model",
abstract = "Molecular dynamics (MD) simulations were conducted to study nucleation of water at 350 K in argon using TIP4P and TIP4P/2005 water models. We found that the stability of any cluster, even if large, strongly depends on the energetic interactions with its vicinity, while the stable clusters change their composition almost entirely during nucleation. Using the threshold method, direct nucleation rates are obtained. Our nucleation rates are found to be 1.08×1027 cm⁻³ s⁻¹ for TIP4P and 2.30×1027 cm⁻³ s⁻¹ for TIP4P/2005. The latter model prescribes a faster dynamics than the former, with a nucleation rate two times larger due to its higher electrostatic charges. The non-equilibrium water densities derived from simulations and state-of-art equilibrium parameters from Vega and de Miguel [J. Chem. Phys. 126, 154707 (2007)] are used for the classical nucleation theory (CNT) prediction. The CNT overestimates our results for both water models, where TIP4P/2005 shows largest discrepancy. Our results complement earlier data at high nucleation rates and supersaturations in the Hale plot [Phys. Rev. A 33, 4156 (1986)], and are consistent with MD data on the SPC/E and the TIP4P/2005 model.",
keywords = "molecular dynamics, water model, supersaturations, nucleation, moleculaire dynamica",
author = "Jacques Dam and R. Dumitrescu and S.V. Gaastra-Nadea and D.M.J. Smeulders",
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doi = "10.1063/1.4975623",
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Homogeneous nucleation of water in Argon : nucleation rate computation from molecular simulations of TIP4P and TIP4P/2005 water model . / Dam, Jacques; Dumitrescu, R.; Gaastra-Nadea, S.V.; Smeulders, D.M.J.

In: Journal of chemical physics, Vol. 146, Nr. 8, 2017.

Onderzoeksoutput: ArticleAcademicpeer review

TY - JOUR

T1 - Homogeneous nucleation of water in Argon

T2 - nucleation rate computation from molecular simulations of TIP4P and TIP4P/2005 water model

AU - Dam, Jacques

AU - Dumitrescu, R.

AU - Gaastra-Nadea, S.V.

AU - Smeulders, D.M.J.

PY - 2017

Y1 - 2017

N2 - Molecular dynamics (MD) simulations were conducted to study nucleation of water at 350 K in argon using TIP4P and TIP4P/2005 water models. We found that the stability of any cluster, even if large, strongly depends on the energetic interactions with its vicinity, while the stable clusters change their composition almost entirely during nucleation. Using the threshold method, direct nucleation rates are obtained. Our nucleation rates are found to be 1.08×1027 cm⁻³ s⁻¹ for TIP4P and 2.30×1027 cm⁻³ s⁻¹ for TIP4P/2005. The latter model prescribes a faster dynamics than the former, with a nucleation rate two times larger due to its higher electrostatic charges. The non-equilibrium water densities derived from simulations and state-of-art equilibrium parameters from Vega and de Miguel [J. Chem. Phys. 126, 154707 (2007)] are used for the classical nucleation theory (CNT) prediction. The CNT overestimates our results for both water models, where TIP4P/2005 shows largest discrepancy. Our results complement earlier data at high nucleation rates and supersaturations in the Hale plot [Phys. Rev. A 33, 4156 (1986)], and are consistent with MD data on the SPC/E and the TIP4P/2005 model.

AB - Molecular dynamics (MD) simulations were conducted to study nucleation of water at 350 K in argon using TIP4P and TIP4P/2005 water models. We found that the stability of any cluster, even if large, strongly depends on the energetic interactions with its vicinity, while the stable clusters change their composition almost entirely during nucleation. Using the threshold method, direct nucleation rates are obtained. Our nucleation rates are found to be 1.08×1027 cm⁻³ s⁻¹ for TIP4P and 2.30×1027 cm⁻³ s⁻¹ for TIP4P/2005. The latter model prescribes a faster dynamics than the former, with a nucleation rate two times larger due to its higher electrostatic charges. The non-equilibrium water densities derived from simulations and state-of-art equilibrium parameters from Vega and de Miguel [J. Chem. Phys. 126, 154707 (2007)] are used for the classical nucleation theory (CNT) prediction. The CNT overestimates our results for both water models, where TIP4P/2005 shows largest discrepancy. Our results complement earlier data at high nucleation rates and supersaturations in the Hale plot [Phys. Rev. A 33, 4156 (1986)], and are consistent with MD data on the SPC/E and the TIP4P/2005 model.

KW - molecular dynamics

KW - water model

KW - supersaturations

KW - nucleation

KW - moleculaire dynamica

UR - http://www.mendeley.com/research/homogeneous-nucleation-water-argon-nucleation-rate-computation-molecular-simulations-tip4p-tip4p2005

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