Monte Carlo computer simulation of small clusters of methane, ethane, and their mixture

Aleksey Vishnyakov, Elena M. Piotrovskaya, Elena N. Brodskaya

Результат исследований: Вклад в журналСтатьярецензирование

3 Цитирования (Scopus)

Аннотация

Monte Carlo simulation results for small clusters of ethane, methane and methane-ethane equimolar mixture are reported. The radial profiles of local density, energy, electric potential and normal component of Irving-Kirkwood pressure tensor were calculated. The local orientational distribution of the molecules of ethane was considered. It was shown that in the surface layer of small drops diatomic molecules prefer to align parallel to the surface, and the fraction of such molecules increases with the decrease of the droplet size. The surface potential and the surface tension were estimated. The values of the surface potential of clusters of ethane were found to be in good agreement with the conclusion of the modern theory about a quadrupolar contribution to the surface potential,

Язык оригиналаАнглийский
Страницы (с-по)1593-1599
Число страниц7
ЖурналJournal of Chemical Physics
Том106
Номер выпуска4
DOI
СостояниеОпубликовано - 22 янв. 1997
Опубликовано для внешнего пользованияДа

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