Estimation of solvent effects on chemical reaction rates using UNIFAC group contribution

Abstract

for the micropore dausivity, the Di values given in Table 2 correspond to ro = 10 microns. Such dgusivities are of the order of 1 x lo-" m2/s and are somewhat lower for the more strongly adsorbed SO? and H2S than for COP. Values of the same magnitude were reported by Chihara et al. (1978)for rare-gas adsorbates in molecular-sieving carbon and by Walker et al. (1966) for micropore transport of COP in coal particles. The activation energies obtained from an Arrhenius plot of the DJr:, values increase from 1.4 for CO, to 1.8 for H2S and to 5.0 kcalimol for SOz. The lower micropore digusivities for H2S and SO, are expected in view of the stronger attraction between wall atoms and absorbate molecule for t h e sulfur-containing gases.Further, such results would not be expected if the micropore transport occurred by a pore-volume rather than a surface transport process.

A modified UNIFAC model. 1. Prediction of VLE, hE, and .gamma..infin.

“…Gottlieb and Herskowitz, 1981), (5) for determining vapor pressures of pure components (Jensen et al, 1981), ( 6) for determining the influence of solvent on reaction rate (Gmehling and Fellensiek, 1980; Lo and Paulaitis, 1981), (7) for determining flash points of solvent mixtures (Gmehling and Rasmussen, 1982), (8) for determining solubilities of gases (Nocon et al, 1983;Sander et al, 1983).…”

Measurement of Micro Kinetics of Hydrogenation in Liquid Phase Using Raman Spectroscopy

“…Moreover, most of the published liquid-phase kinetic measurements were carried out in the presence of a solvent [5][6][7][8]. The influence of solvent on the obtained kinetics is well documented in the literature [9][10][11]. An extensive study of liquid-phase hydrogenation kinetics in the absence of a solvent was done by Toppinen et al [12][13][14][15] who investigated the hydrogenation kinetics of benzene and substituted alkylbenzenes.…”

The effect of solvents on the rate of catalytic hydrogenation of 6‐ethyl‐1,2,3,4‐tetrahydroanthracene‐9,10‐dione

“…Lo and Paulaitis 2 used the activity coefficient estimated by the UNIFAC contribution method 3 for the quantification of the solvation effect. They relatively succeeded in finding the correlation between the previously published hydrogenation rates of acetone and cyclohexene in the presence of nickel catalysts and the activity coefficients.…”