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Guaiacol and its mixtures: New data and predictive models. Part 2: Gibbs energy of solvation

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dc.contributor.author Varfolomeev M.
dc.contributor.author Nagrimanov R.
dc.contributor.author Stolov M.
dc.contributor.author Ferrando N.
dc.contributor.author Lugo R.
dc.contributor.author de Hemptinne J.
dc.date.accessioned 2019-01-22T20:37:22Z
dc.date.available 2019-01-22T20:37:22Z
dc.date.issued 2018
dc.identifier.issn 0378-3812
dc.identifier.uri https://dspace.kpfu.ru/xmlui/handle/net/148003
dc.description.abstract © 2018 Elsevier B.V. Guaiacol is a model molecule for lignocellulosic biomass processing, and thus understanding its interactions with solvents is an important step when developing units for processing lignocellulosic biomass. In this work, activity coefficient measurements of different solvents (acetonitrile, ethanol, tetrahydrofuran) in guaiacol have been performed at different concentrations and temperatures. These measurements have been used to estimate the infinite dilution activity coefficients and the Gibbs energy of solvation of guaiacol in the different solvents, and of each solvent in guaiacol. These estimated values were compared to those obtained with different predictive models: UNIFAC DMD, Monte Carlo Molecular Simulation, COSMO-SAC and GC-PPC-SAFT. The predictions are in very good agreement with the Gibbs energies of solvation derived from experimental data. Some conclusions are also drawn regarding the inter- and intramolecular hydrogen bonding in guaiacol and about its affinity with different solvents on the basis of the inter- and intramolecular interactions taking place.
dc.relation.ispartofseries Fluid Phase Equilibria
dc.subject Activity coefficient
dc.subject Gas chromatography
dc.subject GC-PPC-SAFT
dc.subject Gibbs energy of solvation
dc.subject Monte Carlo molecular simulation
dc.title Guaiacol and its mixtures: New data and predictive models. Part 2: Gibbs energy of solvation
dc.type Article
dc.relation.ispartofseries-volume 470
dc.collection Публикации сотрудников КФУ
dc.relation.startpage 91
dc.source.id SCOPUS03783812-2018-470-SID85046130873


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  • Публикации сотрудников КФУ Scopus [24551]
    Коллекция содержит публикации сотрудников Казанского федерального (до 2010 года Казанского государственного) университета, проиндексированные в БД Scopus, начиная с 1970г.

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