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)

1 CEP/Fontainebleau
2 Saman Energy Giti Co.

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.

Mots clés: Absolute average deviation; Clathrate hydrate; Equilibrium modeling; Experimental values; Hydrate dissociation; Least square support vector machines; Linear model; Literature data; Mathematical method; Model parameters; Molecular approach; Molecular models; Multivariate linear regressions; Non-linear model; Quantitative structure property relationships; Reliable models; Squared correlation coefficients; Statistical parameters; Dissociation; Genetic algorithms; Hydration; Least squares approximations; Methane; Nonlinear systems; Organic compounds; Phase equilibria; Support vector machines; Gas hydrates

Domaines: Génie des procédés

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, 2011, 56 (10), pp.3775-3793. ⟨10.1021/je200444f⟩. ⟨hal-00651280⟩