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Multi-scale modelling of solute partition equilibria of micelle-water and microemulsion-water systems using molecular dynamics and COSMOtherm

Turchi, Mattia, Lian, Guoping, Cai, Qiong, Wood, Ian, Rabone, Jeremy and Noro, Massimo (2017) Multi-scale modelling of solute partition equilibria of micelle-water and microemulsion-water systems using molecular dynamics and COSMOtherm Computer Aided Chemical Engineering, 40. pp. 2773-2778.

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Abstract

Complex formulations such as emulsions are widely used for enhancing the solubility and delivery of functional ingredients. Many experiments have been reported to evaluate how functional chemical compounds partition between phases of complex structures of micelles and emulsions. A great challenge is to predict these thermodynamic properties of wide chemicals. Here we explore a multi-scale approach for in-silico prediction of the partition coefficient in two steps: At first a molecular dynamic simulation (MD’s) is performed to determine the micelle and emulsion structure of the simulated system. In the second stage the predicted micellar and emulsion structure file is processed in COSMOtherm to determine the Gibbs free energy profile and so the partition coefficient of the whole structure of the aggregate. We report initial progress in predicting the micelle-water partition of a wide chemical space in a model SDS micelle system. The predicted partition coefficient is then compared to published experimental data in order to evaluate the accuracy and reliability of the methodology. Further work will be carried for real-world emulsion systems to achieve a good agreement between calculated and experimental data.

Item Type: Article
Divisions : Faculty of Engineering and Physical Sciences > Chemical and Process Engineering
Authors :
NameEmailORCID
Turchi, Mattiam.turchi@surrey.ac.uk
Lian, Guopingg.lian@surrey.ac.uk
Cai, Qiongq.cai@surrey.ac.uk
Wood, Ian
Rabone, Jeremy
Noro, Massimo
Date : 9 November 2017
DOI : 10.1016/B978-0-444-63965-3.50464-5
Uncontrolled Keywords : micelles; micro-emulsions; modelling
Depositing User : Melanie Hughes
Date Deposited : 02 Oct 2018 15:06
Last Modified : 02 Oct 2018 15:06
URI: http://epubs.surrey.ac.uk/id/eprint/849493

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