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The molecular dynamics simulation of water clusters. / Brodskaya, E. N.; Rusanov, A. I.

в: Molecular Physics, Том 62, № 1, 09.1987, стр. 251-265.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Brodskaya, EN & Rusanov, AI 1987, 'The molecular dynamics simulation of water clusters', Molecular Physics, Том. 62, № 1, стр. 251-265. https://doi.org/10.1080/00268978700102181

APA

Brodskaya, E. N., & Rusanov, A. I. (1987). The molecular dynamics simulation of water clusters. Molecular Physics, 62(1), 251-265. https://doi.org/10.1080/00268978700102181

Vancouver

Brodskaya EN, Rusanov AI. The molecular dynamics simulation of water clusters. Molecular Physics. 1987 Сент.;62(1):251-265. https://doi.org/10.1080/00268978700102181

Author

Brodskaya, E. N. ; Rusanov, A. I. / The molecular dynamics simulation of water clusters. в: Molecular Physics. 1987 ; Том 62, № 1. стр. 251-265.

BibTeX

@article{d3c2a6f6ada24a169206100c263eaae3,
title = "The molecular dynamics simulation of water clusters",
abstract = "Water clusters containing 15, 27, and 64 molecules have been investigated by molecular dynamics at various temperatures. Profiles for atomic density, the polarization vector, local energy, and the pressure tensor have been obtained. A simple way to calculate the local electric potential as an average Coulomb potential at a sphere of radius rhas been offered that resulted in more reliable data. The orientation of water molecules at the surface has been studied in detail. The most probable position of the molecular plane has been shown to be perpendicular and of the dipole vector parallel to the surface. Two models of water molecules with different values of the quadrupole component Qzzalong the dipole axis have been considered. The theoretical prediction of the proportionality of the surface potential and Qzzhas been confirmed.",
author = "Brodskaya, {E. N.} and Rusanov, {A. I.}",
year = "1987",
month = sep,
doi = "10.1080/00268978700102181",
language = "English",
volume = "62",
pages = "251--265",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor & Francis",
number = "1",

}

RIS

TY - JOUR

T1 - The molecular dynamics simulation of water clusters

AU - Brodskaya, E. N.

AU - Rusanov, A. I.

PY - 1987/9

Y1 - 1987/9

N2 - Water clusters containing 15, 27, and 64 molecules have been investigated by molecular dynamics at various temperatures. Profiles for atomic density, the polarization vector, local energy, and the pressure tensor have been obtained. A simple way to calculate the local electric potential as an average Coulomb potential at a sphere of radius rhas been offered that resulted in more reliable data. The orientation of water molecules at the surface has been studied in detail. The most probable position of the molecular plane has been shown to be perpendicular and of the dipole vector parallel to the surface. Two models of water molecules with different values of the quadrupole component Qzzalong the dipole axis have been considered. The theoretical prediction of the proportionality of the surface potential and Qzzhas been confirmed.

AB - Water clusters containing 15, 27, and 64 molecules have been investigated by molecular dynamics at various temperatures. Profiles for atomic density, the polarization vector, local energy, and the pressure tensor have been obtained. A simple way to calculate the local electric potential as an average Coulomb potential at a sphere of radius rhas been offered that resulted in more reliable data. The orientation of water molecules at the surface has been studied in detail. The most probable position of the molecular plane has been shown to be perpendicular and of the dipole vector parallel to the surface. Two models of water molecules with different values of the quadrupole component Qzzalong the dipole axis have been considered. The theoretical prediction of the proportionality of the surface potential and Qzzhas been confirmed.

UR - http://www.scopus.com/inward/record.url?scp=33845544677&partnerID=8YFLogxK

U2 - 10.1080/00268978700102181

DO - 10.1080/00268978700102181

M3 - Article

AN - SCOPUS:33845544677

VL - 62

SP - 251

EP - 265

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 1

ER -

ID: 100300855