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Molecular dynamics study of local structure and reorientational dynamics in liquid acetonitrile

✍ Scribed by Ohba, T.; Ikawa, S.


Book ID
115544504
Publisher
Taylor and Francis Group
Year
1991
Tongue
English
Weight
568 KB
Volume
73
Category
Article
ISSN
0026-8976

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We carried out NPT ensemble classical molecular dynamics simulation of water in solid, liquid and gaseous state. The simulations were performed for two density cases-normal (r ΒΌ 1 g/cm 3 ) and lowered density (r ΒΌ 0:25 g/cm 3 ), for several values of temperature. The calculated structural and dynami