Force Field for Calculation of the Vapor-Liquid Phase Equilibrium of <i>trans-</i>Decalin

Force Field for Calculation of the Vapor-Liquid Phase Equilibrium of <i>trans-</i>Decalin

Based on the TraPPE force field, previously unknown values of the parameters of the intermolecular interaction potential of <i>trans-</i>decalin were determined. Parametrization was carried out using experimental data on saturated vapor pressure and density at atmospheric pressure. The f...

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Bibliographic Details
Main Authors: Ivan P. Anashkin, Alexander V. Klinov
Format: Article
Language:English
Published: MDPI AG 2023-12-01
Series:ChemEngineering
Subjects:
decalin
phase equilibrium
saturated vapor pressure
force field
CO<sub>2</sub>
Online Access:https://www.mdpi.com/2305-7084/8/1/6

Internet

https://www.mdpi.com/2305-7084/8/1/6

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