Prediction of vapor-liquid equilibrium data from C H band shift of IR spectra in some binary systems

Abstract

Abstract: Prediction of vapor-liquid equilibrium (VLE) is extremely necessary to separate liquid mixture in chemical production, especially when the required experimental data are difficult to measure, or the measurement is not economical. The infinite dilution activities can be used to predict VLE. However, it needs both the ends of the activities that are difficult to obtain for many systems. In the present study, a new model is proposed for correlating the frequency shift of C H stretching band of IR spectra over the whole concentration. Investigated mixtures in-clude water/2-propanol, water/N, N-dimethylformamide (DMF), water/methanol, water/ethanol, water/1, 4-dioxane, and water/dimethylsulfoxide (DMSO) systems. Simultaneous correlations of C H frequency shift and VLE data are made. Furthermore, the VLE data were predicted with satisfactory results by the parameters obtained from IR spectra coupled with one of the infinite dilution activity coefficients.

Key words: IR, vapor liquid equilibrium, infinite dilution activity coefficient, binary aqueous system

摘要： Prediction of vapor-liquid equilibrium (VLE) is extremely necessary to separate liquid mixture in chemical production, especially when the required experimental data are difficult to measure, or the measurement is not economical. The infinite dilution activities can be used to predict VLE. However, it needs both the ends of the activities that are difficult to obtain for many systems. In the present study, a new model is proposed for correlating the frequency shift of C H stretching band of IR spectra over the whole concentration. Investigated mixtures in-clude water/2-propanol, water/N, N-dimethylformamide (DMF), water/methanol, water/ethanol, water/1, 4-dioxane, and water/dimethylsulfoxide (DMSO) systems. Simultaneous correlations of C H frequency shift and VLE data are made. Furthermore, the VLE data were predicted with satisfactory results by the parameters obtained from IR spectra coupled with one of the infinite dilution activity coefficients.

关键词: IR;vapor liquid equilibrium;infinite dilution activity coefficient;binary aqueous system

ZHU ,Xiao, YAO ,Jia, LI ,Haoran, HAN ,Shijun. Prediction of vapor-liquid equilibrium data from C H band shift of IR spectra in some binary systems[J]. .

朱霄, 姚加, 李浩然, 韩世钧. 利用二元体系的C H红外光谱推算汽液平衡数据[J]. CIESC Journal.

References

1    Wilson, G.M., “Vapor-liquid equilibrium. XI. A new ex-pression for the excess free energy of mixing”, J. Am. Chem. Soc., 86, 127—130(1964).
2    Orye, R.V., Prausnitz, J.M., “Multicomponent equilibria with the wilson equation”, Ind. Eng. Chem., 57, 18—26(1965).
3    Renon, H., Prausnitz, J. M., “Local compositions in thermodynamic excess functions for liquid mixtures”, AIChE J., 14, 135—144(1968).
4    Abrams, D.S., Prausnitz, J.M., “Statistical thermody-namica of liquid mixtures: A new expression for the ex-cess gibbs energy of partly or completely miscible sys-tems”, AIChE J., 21, 116—128(1975).
5    Maurer, G., Prausnitz, J.M., “On the derivation and ex-tension of UNIQUAC equation”, Fluid Phase Equilib., 2, 91—99(1978).
6    Schreiber, L.B., Eckert, C.A., “Use of infinite dilution activity coefficients with Wilson’s equation”, Ind. Eng. Chem. Process Des. Dev., 10, 572—576(1971).
7    Nicolaides, G.L., Eckert, C.A., “Optimal representation of binary liquid mixture nonidealities”, Ind. Eng. Chem. Fundam., 17, 331—340(1978).
8    Eckert, C.A., Newman, B.A., Nicolaides, G.L., Long, T.C., “Measurement and application of limiting activity coefficients”, AIChE J., 27, 33—40(1981).
9    Loblen, G.M., Prausnitz, J.M., “Infinite-dilution activity coefficients from differential ebulliometry”, Ind. Eng. Chem. Fundam., 21, 109—133(1982).
10    Alessi, P., Fermeglia, M., Kikic, I., “Significance of di-lute regions”, Fluid Phase Equilib., 70, 239—250(1991).
11    Kamogawa, K., Kaminaka, S., Kitagawa, T., “Behavior of ethanol in various binary solutions: Difference raman spectroscopy on the C—H stretching vibrations.” J. Phys. Chem., 91, 222—226(1987).
12    Kamogawa, K., Kitagawa, T., “Solute/solvent and sol-vent/solvent interactions in methanol solutions: Quantita-tive separation by Raman difference spectroscopy”, J. Phys. Chem., 89, 1531—1537(1985).
13    Kamogawa, K., Kitagawa, T., “Raman difference spec-troscopy of the C—H stretching vibrations: Frequency shift and excess quantities for acetone/water and acetoni-tile/water solutions”, J. Phys. Chem., 90, 1077—1081(1986).
14    Mizutani, Y., Kamogawa, K., Kitagawa, T., Shimizu, A., Taniguchi, Y., Nakanishi, K., “Solution structures and phase separation in fluoro alcohol/water mixtures: A study with Raman difference and 13C NMR spectros-copy”, J. Phys. Chem., 95(4), 1790—1794(1991).
15    Kamogawa, K., Kitagawa, T., “Evidence for direct inter-molecular interactions as an origin of the hydration shift of the C—H stretching vibrations: 1,4-Dioxane/water sys-tem”, Chem. Phys. Lett., 179, 271—276(1991).
16    Ma, L., Li, H., Wang, C., Xu, Y., Han, S., “Prediction of vapor-liquid equilibria data from C—H band shift of Raman spectra and activity coefficients at infinite dilu-tion in some aqueous systems”, Ind. Eng. Chem. Res., 44, 6883—6887(2005).
17    Mizuno, K., Imafuji, S., Ochi, T., Ohta, T., Maeda, S., “Hydration of the CH groups in dimethyl sulfoxide probed by NMR and IR”, J. Phys. Chem. B., 104,  11001—11005(2000).
18    Deng, D., Li, H., Yao, J., Han, S., “Simple local compo-sition model for 1H NMR chemical shift of mixtures”, Chem. Phys. Lett., 276, 125—129(2003).
19    Xu, Y., Li, H., Wang, C., Han, S., “Prediction of viscos-ity of alcohol + hydrocarbon systems by 1H NMR and activity coefficients at infinite dilution”, Chem. Eng. Sci., 60, 3621—3627(2005).
20    Xu, Y., Li, H., Wang C., Ma, L., Han, S., “Prediction of vapor-liquid equilibria of alcohol-hydrocarbon systems by 1 H NMR and activity coefficient at infinite dilution”, Ind. Eng. Chem. Res., 44, 408—415(2005).
21    Mizuno, K., Kimura, Y., Morichika, H., Nishimura, Y., Shimada, S., Maeda, S., Imafuji, S., Ochi, T., “Hydro-phobic hydration of tert-butyl alcohol probed by NMR and IR”, J. Mol. Liq., 85, 139—152(2000).
22    Xu, Z., “Liquid structure of N, N-dimethylformamide-water mixture studied by theoretical calculations and IR/Raman spectroscopy”, Ms. Thesis, Zhejiang University, Hang-zhou (2003) .
23    Stoev, M., Maria, J., Astinov, V., Nikolov, Z., Georgiev, G., “Raman and IR study on the H2O-CH3OH mixed solvent at 25℃ using fourier deconvolution technique”, J. Mol. Struct., 293, 231—234(1993).
24    Mizuno, K., Miyashita, Y., Shindo, Y., Ogawa, H., “NMR and FT-IR studies of hydrogen bonds in ethanol-water mixtures”, J. Phys. Chem., 99, 3225—3228(1995).
25    Mizuno, K., Imafuji, S., Fujiwara, T., Ohta, T., Tamiya, Y., “Hydration of CH groups in 1,4-dioxane probed by NMR and IR: Contribution of blue-shifting CH•••OH2 hydrogen bonds”, J. Phys. Chem. B, 107, 3972—3978(2003).
26    Yonker, C.R., Smith, R.D., “Solvatochromic behavior of binary supercritical fluids: The carbon dioxide/2-propanol system”, J. Phys. Chem., 92, 2374—2378(1988).
27    Chatterjee, P., Bagchi, S., “Preferential solvation of a dipolar solute in mixed binary solvent: A study of UV-visible spectroscopy”, J. Phys. Chem., 95, 3311—3314(1991).
28    Gmehling, J.G., Onken, U., Vapour-Liquid Equilibrium Data Collection, DECHEMA Chemistry Data Series Ⅰ, DECHEMA, Frankfurt (1977).
29    Ma, L., “Local composition model for C—H Raman frequency shift”, Ms. Thesis, Zhejiang Univ., Hangzhou (2004).
30    Taraszewska, J., Klon-Palczewska, M., Wyrzykowska-Stankeiwicz, D., “Salt effect on vapour-liquid equilibrium in the di-methylsulphoxide-water-0.9m NaClO/sub 4/system at 298.15K”, Fluid Phase Equilib., 3, 13—22(1979).
31    Kooner, Z. S., Phutela, R. C., Fenby, D. V., “Determina-tion of the equilibrium constants of water-methanol deu-terium exchange reaction from vapor pressure measure-ments”, Aust. J. Chem., 33, 9—16(1980).
32    Sazonov, V.P., “Liquid-liquid-vapor isothermal equilib-rium in a nitromethane-isopropyl alcohol-water system”, Zh. Prikl. Khim. (Leningard), 59, 1451—1460(1986).
33    Phutela, R.C., Kooner, Z.S., Fenby, D.V., “Vapour pres-sure study of deuterium exchange reactions in wa-ter-ethanol system: Equilibrium constant determination”, Aust. J. Chem., 32, 2353—2360(1979).
34    Hovorka, F., Schaefer, R.A., Dreisbach, D., “The system dioxane and water”, J. Am. Chem. Soc., 58, 2264—2267(1936).
35    Wu, H.S., Hagewiesche, D., Sandler, S.I., “Vapor-liquid equilibria of 2-Propanol + water + N, N- dimethylfor-mamide”, Fluid Phase Equilib., 43, 77—89(1988).
36    Zielkiewicz, J., Konitz, A., “(Vapour + liquid) equilibria of (N, N-dimethylformamide + water + propan-1-ol) at the temperature 313.15K”, J. Chem. Thermodyn., 23,  59—65(1991).
37    Schmidt, T.W., “Determination of infinite dilution activ-ity coefficients ( ) using molecular beams”, U.S. Pat., 4214158 (1980).
38    Rytting, J. H., Huston, L. P., Higuchi, T., “Thermody-namic group contribution for hydroxyl, amino, and me-thylene groups”, J. Pharm. Sci., 67, 615—618(1978).
39    Bergmann, D.L., Eckert, C.A., “Measurement of limiting activity coefficients for aqueous system by differential eb-ulliometry”, Fluid Phase Equilib., 63, 141—150(1991).
40    Landau, I., Belfer, A.J., Locke, D.C., “Measurement of limiting activity coefficients using non-steady-state gas chromatography”, Ind. Eng. Chem. Res., 30, 1900—1906(1991).
41    Trampe, D.B., Eckert, C.A., “A dew point technique for limiting activity coefficients in nonionic solutions”, AIChE J., 39, 1045—1050(1993).

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Prediction of vapor-liquid equilibrium data from C H band shift of IR spectra in some binary systems

利用二元体系的C H红外光谱推算汽液平衡数据

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