Molecular Characterization of p-Alkyl Phenol-n-Heptane Interactions and Their Implication as Asphaltene Dispersants

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• 作者：Jesú ; s Herná ; ndez-Trujillo ; José ; Manuel Mart&iacute ; nez-Magadá ; n ; Isidoro Garc&iacute ; a-Cruz
• 刊名：Energy & Fuels
• 出版年：2007
• 出版时间：March 2007
• 年：2007
• 卷：21
• 期：2
• 页码：1127 - 1132
• 全文大小：66K
• 年卷期：v.21,no.2(March 2007)
• ISSN：1520-5029

文摘

The interaction between a series of p-alkyl phenols with the solvent n-heptane (n-C₇) is studied by meansof theoretical methods. The solvation energies of these molecules are computed using quantum mechanicalmethods in which the solvent is considered as a dielectric medium. Accordingly, the interaction of a solutemolecule with the reaction field of the solvent yields a solvation free energy. The electrostatic, dispersion, andrepulsion contributions to the solvation energies are analyzed as a function of the alkyl chain length and therelationship with the electronic structure of the molecules, as accounted for by the properties of the quantumtopological atoms defined within the formalism of the atoms in molecules theory, is also discussed. Implicationsof the solvation energies, computed at the microscopic level, on the efficiency of p-alkyl phenols as asphaltenedispersants are discussed. The quantitative aspects of the solubility of these amphiphiles are correlated withtheir experimentally reported dispersing power of an asphaltene of a given oil source in n-C₇. These observationssupport the hypothesis that the relative ability of a series of p-alkyl phenols to dissolve a given asphaltene inn-C₇ is dominated by the amphiphile-solvent interactions, which are sufficient to offset the repulsion andcavitation contributions.