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J Martin P Trusler - One of the best experts on this subject based on the ideXlab platform.
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Phase Behavior of the System (Carbon Dioxide + n-Heptane + Methylbenzene): A Comparison between Experimental Data and SAFT-γ-Mie Predictions
Journal of Chemical & Engineering Data, 2017Co-Authors: Saif Al Z S Ghafri, Geoffrey C Maitland, J Martin P TruslerAbstract:In this work, we explore the capabilities of the statistical associating fluid theory for potentials of the Mie form with parameter estimation based on a group-contribution approach, SAFT-γ-Mie, to model the phase behavior of the (carbon dioxide + n-heptane + Methylbenzene) system. In SAFT-γ-Mie, complex molecules are represented by fused segments representing the functional groups from which the molecule may be assembled. All interactions between groups, both like and unlike, were determined from experimental data on pure substances and binary mixtures involving CO2. A high-pressure high-temperature variable-volume view cell was used to measure the vapor–liquid phase behavior of ternary mixtures containing carbon dioxide, n-heptane, and Methylbenzene over the temperature range 298–423 K at pressures up to 16 MPa. In these experiments, the mole ratio between n-heptane and Methylbenzene in the ternary system was fixed at a series of specified values, and the bubble-curve and part of the dew-curve was measured under carbon dioxide addition along four isotherms
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phase behavior of the system carbon dioxide n heptane Methylbenzene a comparison between experimental data and saft γ mie predictions
Journal of Chemical & Engineering Data, 2017Co-Authors: Saif Al Z S Ghafri, Geoffrey C Maitland, J Martin P TruslerAbstract:In this work, we explore the capabilities of the statistical associating fluid theory for potentials of the Mie form with parameter estimation based on a group-contribution approach, SAFT-γ-Mie, to model the phase behavior of the (carbon dioxide + n-heptane + Methylbenzene) system. In SAFT-γ-Mie, complex molecules are represented by fused segments representing the functional groups from which the molecule may be assembled. All interactions between groups, both like and unlike, were determined from experimental data on pure substances and binary mixtures involving CO2. A high-pressure high-temperature variable-volume view cell was used to measure the vapor–liquid phase behavior of ternary mixtures containing carbon dioxide, n-heptane, and Methylbenzene over the temperature range 298–423 K at pressures up to 16 MPa. In these experiments, the mole ratio between n-heptane and Methylbenzene in the ternary system was fixed at a series of specified values, and the bubble-curve and part of the dew-curve was measu...
James F Haw - One of the best experts on this subject based on the ideXlab platform.
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Theoretical Study of the Methylbenzene Side-Chain Hydrocarbon Pool Mechanism in Methanol to Olefin Catalysis
Journal of the American Chemical Society, 2004Co-Authors: Bjørnar Arstad, John B. Nicholas, James F HawAbstract:Recent experimental work has shown that methanol to olefin (MTO) catalysis on microporous solid acids proceeds through a hydrocarbon pool mechanism with Methylbenzenes frequently acting as the most important reaction centers. Other recent experimental evidence suggests that side-chain methylation is more important than an alternative paring (ring contraction-expansion) mechanism. The present investigation uses density functional theory B3LYP/cc-pVTZ//B3LYP/6-311G and G3(MP2) calculations to model many of the features of the side-chain mechanism. We first calculated at the G3(MP2) level the heats of formation of 43 neutral alkybenzenes to predict the thermodynamics for methylation reactions. The G3(MP2) results predict that sequential methylation of benzene rings with fewer than four methyl groups will preferentially occur on the ring, resulting in the series toluene, 1,3-diMethylbenzene, 1,2,4-triMethylbenzene, and 1,2,4,5-tetraMethylbenzene. With the addition of another methyl group side-chain methylation becomes preferred, with 1-ethyl-2,4,5-tetraMethylbenzene predicted to be more stable than pentaMethylbenzene by 0.7 kcal/mol. We modeled the entire gas-phase side-chain reaction mechanism at the B3LYP/cc-pVTZ//B3LYP/6-311G level, using p-xylene, 1,2,3,5-tetraMethylbenzene, and hexaMethylbenzene as reaction centers and following the reaction to the point of producing both ethylene and propene. B3LYP/6-311G analytical frequencies were calculated in order to obtain the data needed for the prediction of enthalpies. For comparison, G3(MP2) enthalpies were also calculated for the mechanism based on p-xylene only. We also used a zeolite cluster model to more accurately describe the relative energetics of the reaction for the entire hexaMethylbenzene mechanism and parts of the p-xylene mechanism. These calculations place the side-chain mechanism on a much stronger foundation and reproduce experimental structure-reactivity and structure-selectivity data for the Methylbenzene hydrocarbon pool.
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Methylbenzene chemistry on zeolite hbeta multiple insights into methanol to olefin catalysis
Journal of Physical Chemistry B, 2002Co-Authors: Alain Sassi, Mark A Wildman, Hee Jung Ahn, Paritosh Prasad, And John B Nicholas, James F HawAbstract:The reactions of 1,2,4-triMethylbenzene, 1,2,4,5-tetraMethylbenzene (durene), pentaMethylbenzene, hexaMethylbenzene (HMB), ethylbenzene, and cumene were studied on large-pore zeolite HBeta catalysts, either alone or with co-injection of methanol-13C. The reactivity of the Methylbenzenes alone increased with increasing methyl substitution, as did selectivity for propene over ethylene. Disproportionation occurred for all Methylbenzenes studied; in the case of HMB, pentaMethylbenzene was a major volatile product, and we inferred that the heptamethylbenzenium cation also formed and remained in the catalyst. Substantially higher yields of olefins were obtained when Methylbenzenes were co-reacted with methanol-13C. Ethylbenzene alone was unreactive at 350 °C, but when injected with five equivalents of methanol-13C, ethylbenzene formed ethylene-12C2 with very high selectivity. These and other experiments led to a detailed description of the hydrocarbon pool mechanism for MTO chemistry with side-chain methylation...
Kseniya V. Zherikova - One of the best experts on this subject based on the ideXlab platform.
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Thermochemistry of Halogen-Substituted Methylbenzenes
Journal of Chemical & Engineering Data, 2014Co-Authors: Sergey P. Verevkin, Aleksandra Yu. Sazonova, Vladimir N. Emel’yanenko, Dzmitry H. Zaitsau, Mikhail A. Varfolomeev, Boris N. Solomonov, Kseniya V. ZherikovaAbstract:Experimental vapor pressures, vaporization, fusion, and sublimation enthalpies of a number of bromo- and iodo-substituted Methylbenzenes have been studied by transpiration method in order to evaluate a series of experimental measurements that appear to be internally self-consistent. The compounds studied in this regard include bromobenzene, iodobenzene, 1-bromo-2-Methylbenzene, 1-bromo-3-Methylbenzene, 1-bromo-4-Methylbenzene, 1-iodo-2-Methylbenzene, 1-iodo-3-Methylbenzene, 1-iodo-4-Methylbenzene, 1-bromo-2,6-diMethylbenzene, 1-iodo-2,6-diMethylbenzene, and 1-iodo-2,4-diMethylbenzene. Gas-phase enthalpies of formation of halogen-substituted Methylbenzenes were calculated by using quantum-chemical methods. Simple group-additivity procedures were developed for estimation of vaporization enthalpies and gas-phase and liquid-phase enthalpies of formation of halogen-substituted Methylbenzenes.
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Vaporization enthalpies of a series of the fluoro- and chloro-substituted Methylbenzenes
Fluid Phase Equilibria, 2014Co-Authors: Sergey P. Verevkin, Vladimir N. Emel’yanenko, Mikhail A. Varfolomeev, Boris N. Solomonov, Kseniya V. ZherikovaAbstract:Abstract Vapor pressures of fluorobenzene, chlorobenzene, 2-chloro-, 3-chloro-, and 4-chloro-Methylbenzenes, 2-chloro-1,3-diMethylbenzene, 2,6-dichloro-1-Methylbenzene were measured by the transpiration method. Molar standard enthalpies of vaporization at the reference temperature were calculated from temperature dependences of vapor pressures. Available literature data on halogenobenzenes were collected and evaluated by using correlation gas-chromatographic method. Simple group-additivity procedure was developed for estimation vaporization enthalpies of mono- and di-halogen-substituted benzenes.
Qinbo Wang - One of the best experts on this subject based on the ideXlab platform.
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solubilities of benzoic acid in binary Methylbenzene benzyl alcohol and Methylbenzene benzaldehyde solvent mixtures
Journal of Chemical & Engineering Data, 2015Co-Authors: Hui Wang, Qinbo Wang, Zhenhua Xiong, Chuxiong Chen, Binwei ShenAbstract:By using the synthetic method, the solubilities of benzoic acid in binary Methylbenzene + benzyl alcohol solvent mixtures at (301.05 to 355.65) K and in binary Methylbenzene + benzaldehyde solvent mixtures at (301.05 to 354.45) K were determined at atmospheric pressure. The studied mass fractions of benzyl alcohol and benzaldehyde in the corresponding binary solvent mixtures range from 0.0 to 1.0. It was found that the measured solubilities increase with the increase of temperature at constant solvent composition. For the ternary system benzoic acid + Methylbenzene + benzyl alcohol, the results show that the binary Methylbenzene + benzyl alcohol solvent mixture with the mass fraction of benzyl alcohol at 0.80 has the best dissolving capacity for benzoic acid at constant temperature. However, for the ternary system benzoic acid + Methylbenzene + benzaldehyde, the results show that the binary Methylbenzene + benzaldehyde solvent mixture with the mass fraction of benzaldehyde of 0.20 has the best dissolving ...
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Solubilities of Benzoic Acid in Binary Methylbenzene + Benzyl Alcohol and Methylbenzene + Benzaldehyde Solvent Mixtures
Journal of Chemical & Engineering Data, 2015Co-Authors: Hui Wang, Qinbo Wang, Chen Chuxiong, Xiong Zhenhua, Binwei ShenAbstract:By using the synthetic method, the solubilities of benzoic acid in binary Methylbenzene + benzyl alcohol solvent mixtures at (301.05 to 355.65) K and in binary Methylbenzene + benzaldehyde solvent mixtures at (301.05 to 354.45) K were determined at atmospheric pressure. The studied mass fractions of benzyl alcohol and benzaldehyde in the corresponding binary solvent mixtures range from 0.0 to 1.0. It was found that the measured solubilities increase with the increase of temperature at constant solvent composition. For the ternary system benzoic acid + Methylbenzene + benzyl alcohol, the results show that the binary Methylbenzene + benzyl alcohol solvent mixture with the mass fraction of benzyl alcohol at 0.80 has the best dissolving capacity for benzoic acid at constant temperature. However, for the ternary system benzoic acid + Methylbenzene + benzaldehyde, the results show that the binary Methylbenzene + benzaldehyde solvent mixture with the mass fraction of benzaldehyde of 0.20 has the best dissolving ...
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Liquid–Liquid Equilibrium for the Ternary System Water + Ethylbenzene + Acetophenone and Water + Ethylbenzene + 1-Phenylethanol
Journal of Chemical & Engineering Data, 2014Co-Authors: Lijuan Peng, Qinbo Wang, Binwei Shen, Chen Chuxiong, Xiong ZhenhuaAbstract:Liquid–liquid equilibrium (LLE) data for the ternary system water + ethylbenzene + acetophenone and water + ethylbenzene + 1-phenylethanol were determined at temperatures T = (298.2, 308.2, 318.2, ...
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liquid liquid equilibria for the ternary system water benzyl alcohol Methylbenzene at 303 2 to 343 2 k
Journal of Chemical & Engineering Data, 2014Co-Authors: Hui Wang, Qinbo Wang, Zhenhua Xiong, Chuxiong ChenAbstract:Liquid–liquid equilibrium (LLE) data for the ternary system water + benzyl alcohol + Methylbenzene were measured at (303.2 to 343.2) K under atmospheric pressure. The Othmer–Tobias and the Hand correlations were used to check the reliability of the experimental LLE data. The distribution coefficient and separation factor were used to investigate the ability of water to extract benzyl alcohol from Methylbenzene. The results show that the distribution coefficient of benzyl alcohol increases with the increasing mass fraction of water in the aqueous phase. The experimental data were correlated by both the nonrandom two-liquid (NRTL) and the universal quasichemical (UNIQUAC) activity coefficient models. The relevant model interaction parameters were regressed by data fitting. The model calculated results show good agreement with the measured data. The obtained interaction parameters can be used in the calculation of LLE for the ternary system water + benzyl alcohol + Methylbenzene as well as for the design and...
Xiong Zhenhua - One of the best experts on this subject based on the ideXlab platform.
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Solubilities of Benzoic Acid in Binary Methylbenzene + Benzyl Alcohol and Methylbenzene + Benzaldehyde Solvent Mixtures
Journal of Chemical & Engineering Data, 2015Co-Authors: Hui Wang, Qinbo Wang, Chen Chuxiong, Xiong Zhenhua, Binwei ShenAbstract:By using the synthetic method, the solubilities of benzoic acid in binary Methylbenzene + benzyl alcohol solvent mixtures at (301.05 to 355.65) K and in binary Methylbenzene + benzaldehyde solvent mixtures at (301.05 to 354.45) K were determined at atmospheric pressure. The studied mass fractions of benzyl alcohol and benzaldehyde in the corresponding binary solvent mixtures range from 0.0 to 1.0. It was found that the measured solubilities increase with the increase of temperature at constant solvent composition. For the ternary system benzoic acid + Methylbenzene + benzyl alcohol, the results show that the binary Methylbenzene + benzyl alcohol solvent mixture with the mass fraction of benzyl alcohol at 0.80 has the best dissolving capacity for benzoic acid at constant temperature. However, for the ternary system benzoic acid + Methylbenzene + benzaldehyde, the results show that the binary Methylbenzene + benzaldehyde solvent mixture with the mass fraction of benzaldehyde of 0.20 has the best dissolving ...
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Liquid–Liquid Equilibrium for the Ternary System Water + Ethylbenzene + Acetophenone and Water + Ethylbenzene + 1-Phenylethanol
Journal of Chemical & Engineering Data, 2014Co-Authors: Lijuan Peng, Qinbo Wang, Binwei Shen, Chen Chuxiong, Xiong ZhenhuaAbstract:Liquid–liquid equilibrium (LLE) data for the ternary system water + ethylbenzene + acetophenone and water + ethylbenzene + 1-phenylethanol were determined at temperatures T = (298.2, 308.2, 318.2, ...