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Phase equilibrium modeling of structure H clathrate hydrates of methane + water "insoluble" hydrocarbon promoter Using QSPR molecular approach

Ali Eslamimanesh 1 Farhad Gharagheizi 2 Amir H. Mohammadi 1, * Dominique Richon 1
* Auteur correspondant
1 CEP/Fontainebleau
CEP - Centre Énergétique et Procédés
Abstract : In this communication, the quantitative structure-property relationship (QSPR) strategy is applied to present two molecular models for determination of the structure H (sH) hydrate dissociation conditions with methane as help gas. Twenty-one water "insoluble" hydrocarbon promoters are examined. To propose reliable models, almost all of the available literature data are studied. Two mathematical methods including the genetic-algorithm-based multivariate linear regression (GA-MLR) and the least square support vector machines (LSSVM) are applied for determination (selection) of the model parameters. As a result, two reliable models are developed: (1) QSPR-GA-MLR linear model and (2) QSPR-LSSVM nonlinear model with satisfactory results quantified by the following statistical parameters: absolute average deviations (AAD) of the represented/predicted hydrate dissociation pressures from existing experimental values: about 9%, and squared correlation coefficient: 0.956 in the case of using the first model, and about 4% and 0.992 through applying the second model, respectively. These results demonstrate much better accuracy through the QSPR-LSSVM nonlinear model than applying the QSPR-MLR linear one.
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https://hal-mines-paristech.archives-ouvertes.fr/hal-00651280
Contributeur : Severine Dumigron <>
Soumis le : mardi 13 décembre 2011 - 11:37:41
Dernière modification le : jeudi 24 septembre 2020 - 17:22:04

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Ali Eslamimanesh, Farhad Gharagheizi, Amir H. Mohammadi, Dominique Richon. Phase equilibrium modeling of structure H clathrate hydrates of methane + water "insoluble" hydrocarbon promoter Using QSPR molecular approach. Journal of Chemical and Engineering Data, American Chemical Society, 2011, 56 (10), pp.3775-3793. ⟨10.1021/je200444f⟩. ⟨hal-00651280⟩

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