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Confinement of the molecular dynamics trajectory to a specified catchment area on the potential surface: Application to clusters

✍ Scribed by Chekmarev, S.F.; Krivov, S.V.


Book ID
113055902
Publisher
Springer
Year
1999
Tongue
English
Weight
113 KB
Volume
9
Category
Article
ISSN
1434-6060

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A method is proposed to calculate the molecular area on the surface of a liquid from thermodynamic parameters such as the molar internal energy, the surface free energy, and the surface entropy. When the method is applied to the series of normal alkanes, it allows calculation of the area of the mole