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Ice I-h-water interfacial free energy of simple water models with full electrostatic interactions

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Ice I-h-water interfacial free energy of simple water models with full electrostatic interactions. / Davidchack, Ruslan L.; Handal, Richard; Anwar, Jamshed; Brukhno, Andrey V.

In: Journal of Chemical Theory and Computation, Vol. 8, No. 7, 07.2012, p. 2383-2390.

Research output: Contribution to journalJournal article

Harvard

Davidchack, RL, Handal, R, Anwar, J & Brukhno, AV 2012, 'Ice I-h-water interfacial free energy of simple water models with full electrostatic interactions', Journal of Chemical Theory and Computation, vol. 8, no. 7, pp. 2383-2390. https://doi.org/10.1021/ct300193e

APA

Davidchack, R. L., Handal, R., Anwar, J., & Brukhno, A. V. (2012). Ice I-h-water interfacial free energy of simple water models with full electrostatic interactions. Journal of Chemical Theory and Computation, 8(7), 2383-2390. https://doi.org/10.1021/ct300193e

Vancouver

Davidchack RL, Handal R, Anwar J, Brukhno AV. Ice I-h-water interfacial free energy of simple water models with full electrostatic interactions. Journal of Chemical Theory and Computation. 2012 Jul;8(7):2383-2390. https://doi.org/10.1021/ct300193e

Author

Davidchack, Ruslan L. ; Handal, Richard ; Anwar, Jamshed ; Brukhno, Andrey V. / Ice I-h-water interfacial free energy of simple water models with full electrostatic interactions. In: Journal of Chemical Theory and Computation. 2012 ; Vol. 8, No. 7. pp. 2383-2390.

Bibtex

@article{fc7e9c6f5b374eecbae43395713eeec6,
title = "Ice I-h-water interfacial free energy of simple water models with full electrostatic interactions",
abstract = "We employ the cleaving approach to calculate directly the ice I-h-water interfacial free energy for the simple models of water, TIP4P, TIP4P-Ew, and TIP5P-E, with full electrostatic interactions evaluated via the Ewald sums. The results are in good agreement with experimental values, but lower than previously obtained for TIP4P-Ew and TIP5P-E by indirect methods. We calculate the interfacial free energies for basal, prism, and {11 (2) over bar0} interfaces and find that the anisotropy of the TIP5P-E model is different from that of the TIP4P models. The effect of including full electrostatic interactions is determined to be smaller than 10% compared to the water models with damped Coulomb interactions, which indicates that the value of the ice-water interfacial free energy is determined predominantly by the short-range packing interaction between water molecules. We also observe a strong linear correlation between the interfacial free energy and the melting temperature of different water models.",
keywords = "SYSTEMS, LIQUID WATER, SIMULATIONS, H2O, EQUILIBRIUM, MOLECULAR-DYNAMICS",
author = "Davidchack, {Ruslan L.} and Richard Handal and Jamshed Anwar and Brukhno, {Andrey V.}",
year = "2012",
month = jul
doi = "10.1021/ct300193e",
language = "English",
volume = "8",
pages = "2383--2390",
journal = "Journal of Chemical Theory and Computation",
issn = "1549-9618",
publisher = "American Chemical Society",
number = "7",

}

RIS

TY - JOUR

T1 - Ice I-h-water interfacial free energy of simple water models with full electrostatic interactions

AU - Davidchack, Ruslan L.

AU - Handal, Richard

AU - Anwar, Jamshed

AU - Brukhno, Andrey V.

PY - 2012/7

Y1 - 2012/7

N2 - We employ the cleaving approach to calculate directly the ice I-h-water interfacial free energy for the simple models of water, TIP4P, TIP4P-Ew, and TIP5P-E, with full electrostatic interactions evaluated via the Ewald sums. The results are in good agreement with experimental values, but lower than previously obtained for TIP4P-Ew and TIP5P-E by indirect methods. We calculate the interfacial free energies for basal, prism, and {11 (2) over bar0} interfaces and find that the anisotropy of the TIP5P-E model is different from that of the TIP4P models. The effect of including full electrostatic interactions is determined to be smaller than 10% compared to the water models with damped Coulomb interactions, which indicates that the value of the ice-water interfacial free energy is determined predominantly by the short-range packing interaction between water molecules. We also observe a strong linear correlation between the interfacial free energy and the melting temperature of different water models.

AB - We employ the cleaving approach to calculate directly the ice I-h-water interfacial free energy for the simple models of water, TIP4P, TIP4P-Ew, and TIP5P-E, with full electrostatic interactions evaluated via the Ewald sums. The results are in good agreement with experimental values, but lower than previously obtained for TIP4P-Ew and TIP5P-E by indirect methods. We calculate the interfacial free energies for basal, prism, and {11 (2) over bar0} interfaces and find that the anisotropy of the TIP5P-E model is different from that of the TIP4P models. The effect of including full electrostatic interactions is determined to be smaller than 10% compared to the water models with damped Coulomb interactions, which indicates that the value of the ice-water interfacial free energy is determined predominantly by the short-range packing interaction between water molecules. We also observe a strong linear correlation between the interfacial free energy and the melting temperature of different water models.

KW - SYSTEMS

KW - LIQUID WATER

KW - SIMULATIONS

KW - H2O

KW - EQUILIBRIUM

KW - MOLECULAR-DYNAMICS

U2 - 10.1021/ct300193e

DO - 10.1021/ct300193e

M3 - Journal article

VL - 8

SP - 2383

EP - 2390

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

SN - 1549-9618

IS - 7

ER -