Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory

Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory

The Three-Dimensional Reference Interaction Site Model (3D-RISM) with Kovalenko−Hirata (KH) closure is applied to calculate the 1,9-Decadiene/Water partition coefficients for a diverse class of compounds. The liquid state of 1,9-Decadiene is represented with the united atom TraPPE force field parame...

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Bibliographic Details
Main Authors: Dipankar Roy, Devjyoti Dutta, Andriy Kovalenko
Format: Article
Language:English
Published: MDPI AG 2021-09-01
Series:Physchem
Subjects:
3D-RISM-KH
molecular solvation theory
partition coefficient
molecular dynamics
machine learning
regression models
Online Access:https://www.mdpi.com/2673-7167/1/2/15

Internet

https://www.mdpi.com/2673-7167/1/2/15

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