Standard

Molecular-dynamics simulation of water clusters with ions. / Brodskaya, E. N.; Rusanov, A. I.

In: Molecular Physics, Vol. 71, No. 3, 20.09.1990, p. 567-585.

Research output: Contribution to journalArticlepeer-review

Harvard

APA

Vancouver

Author

Brodskaya, E. N. ; Rusanov, A. I. / Molecular-dynamics simulation of water clusters with ions. In: Molecular Physics. 1990 ; Vol. 71, No. 3. pp. 567-585.

BibTeX

@article{765b696299c44bb28ccb2ea25ff2a552,
title = "Molecular-dynamics simulation of water clusters with ions",
abstract = "Clusters containing the K+ or CI- ion at the centre with 14 or 26 water molecules are investigated by means of computer experiments. For two models of water, the profiles for atomic density, the local energy per molecule, the normal component of the pressure tensor, the polarization vector, the volume and molecular polarizabilities, the local electric potential and the electric field affecting a water molecule are obtained. The most probable configurations of water molecules in the hydration shells are studied in detail. The lifetime ĩ of a molecule in the first hydration shell and the coefficients of the normal (transversal), DN, and tangential (longitudinal), DT, self-diffusion are estimated. The size dependence of the cluster properties is considered. The grand potential of a liquid cluster around an ion is calculated. The thermodynamic conclusion regarding the difference in the work of formation of clusters on oppositely charged cores is verified.",
author = "Brodskaya, {E. N.} and Rusanov, {A. I.}",
year = "1990",
month = sep,
day = "20",
doi = "10.1080/00268979000101981",
language = "English",
volume = "71",
pages = "567--585",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor & Francis",
number = "3",

}

RIS

TY - JOUR

T1 - Molecular-dynamics simulation of water clusters with ions

AU - Brodskaya, E. N.

AU - Rusanov, A. I.

PY - 1990/9/20

Y1 - 1990/9/20

N2 - Clusters containing the K+ or CI- ion at the centre with 14 or 26 water molecules are investigated by means of computer experiments. For two models of water, the profiles for atomic density, the local energy per molecule, the normal component of the pressure tensor, the polarization vector, the volume and molecular polarizabilities, the local electric potential and the electric field affecting a water molecule are obtained. The most probable configurations of water molecules in the hydration shells are studied in detail. The lifetime ĩ of a molecule in the first hydration shell and the coefficients of the normal (transversal), DN, and tangential (longitudinal), DT, self-diffusion are estimated. The size dependence of the cluster properties is considered. The grand potential of a liquid cluster around an ion is calculated. The thermodynamic conclusion regarding the difference in the work of formation of clusters on oppositely charged cores is verified.

AB - Clusters containing the K+ or CI- ion at the centre with 14 or 26 water molecules are investigated by means of computer experiments. For two models of water, the profiles for atomic density, the local energy per molecule, the normal component of the pressure tensor, the polarization vector, the volume and molecular polarizabilities, the local electric potential and the electric field affecting a water molecule are obtained. The most probable configurations of water molecules in the hydration shells are studied in detail. The lifetime ĩ of a molecule in the first hydration shell and the coefficients of the normal (transversal), DN, and tangential (longitudinal), DT, self-diffusion are estimated. The size dependence of the cluster properties is considered. The grand potential of a liquid cluster around an ion is calculated. The thermodynamic conclusion regarding the difference in the work of formation of clusters on oppositely charged cores is verified.

UR - http://www.scopus.com/inward/record.url?scp=0001516043&partnerID=8YFLogxK

U2 - 10.1080/00268979000101981

DO - 10.1080/00268979000101981

M3 - Article

AN - SCOPUS:0001516043

VL - 71

SP - 567

EP - 585

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 3

ER -

ID: 95723576