Molecular Interactions in 1-Butanol + IL Solutions by Measuring and Modeling Activity Coefficients

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• 作者：Alexander Nann ; Jan M眉ndges ; Christoph Held ; Sergey P. Verevkin ; Gabriele Sadowski
• 刊名：The Journal of Physical Chemistry B
• 出版年：2013
• 出版时间：March 21, 2013
• 年：2013
• 卷：117
• 期：11
• 页码：3173-3185
• 全文大小：428K
• 年卷期：v.117,no.11(March 21, 2013)
• ISSN：1520-5207

文摘

Molecular interactions in 1-butanol + ionic liquid (IL) solutions have been investigated by measuring and modeling activity-coefficient data. The activity coefficients in binary solutions containing 1-butanol and an IL were determined experimentally: the ILs studied were 1-decyl-3-methyl-imidazolium tetracyanoborate ([Im_10.1]⁺[tcb]^{鈭?/sup>), 4-decyl-4-methyl-morpholinium tetracyanoborate ([Mo_10.1]+[tcb]鈭?/sup>), 1-decyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide ([Im_10.1]+[ntf₂]鈭?/sup>), and 4-decyl-4-methyl-morpholinium bis(trifluoromethylsulfonyl)imide ([Mo_10.1]+[ntf₂]鈭?/sup>). The methods used to determine the activity coefficients included vapor-pressure osmometry, headspace-gas chromatography, and gas-liquid chromatography. The results from all of these techniques were combined to obtain activity-coefficient data over the entire IL concentration range, and the ion-specific interactions of the ILs investigated were identified with 1-butanol. The highest (1-butanol)鈥揑L interactions of the ILs considered in this work were found for [Im_10.1]+[tcb]鈭?/sup>; thus, [Im_10.1]+[tcb]鈭?/sup> showed the highest affinity for 1-butanol in a binary mixture. The experimental data were modeled with the Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT). PC-SAFT was able to accurately describe the pure IL and (1-butanol)鈥揑L data. Moreover, the model was shown to be predictive and extrapolative with respect to concentration and temperature.}