REACTION RATES FOR LIQUID PHASE HF SACCHARIFICATION OF WOOD

1983 ◽  
pp. 329-349 ◽  
Author(s):  
Susan M. Selke ◽  
Martin C. Hawley ◽  
Derek T.A. Lamport
Keyword(s):  
Liquid Phase ◽  
Reaction Rates

Kinetics of esterification of monoisopropylphenols with phosphoryl trichloride

1989 ◽  
Vol 54 (5) ◽  
pp. 1311-1317
Author(s):  
Miroslav Magura ◽  
Ján Vojtko ◽  
Ján Ilavský
Keyword(s):  
Liquid Phase ◽  
Rate Constants ◽  
Reaction Rates ◽  
Activation Energies ◽  
The Individual ◽  
Kinetics Of

The kinetics of liquid-phase isothermal esterification of POCl3 with 2-isopropylphenol and 4-isopropylphenol have been studied within the temperature intervals of 110 to 130 and 90 to 110 °C, respectively. The rate constants and activation energies of the individual steps of this three-step reaction have been calculated from the values measured. The reaction rates of the two isomers markedly differ: at 110 °C 4-isopropylphenol reacts faster by the factors of about 7 and 20 for k1 and k3, respectively. This finding can be utilized in preparation of mixed triaryl phosphates, since the alkylation mixture after reaction of phenol with propene contains an excess of 2-isopropylphenol over 4-isopropylphenol.

Hydrogenation and Hydrogenolysis of Acetophenone

2003 ◽  
Vol 68 (10) ◽  
pp. 1969-1984 ◽  
Author(s):  
Martina Bejblová ◽  
Petr Zámostný ◽  
Libor Červený ◽  
Jiří Čejka
Keyword(s):  
Reaction Mechanism ◽  
Liquid Phase ◽  
Kinetic Model ◽  
Active Carbon ◽  
Palladium Catalysts ◽  
Reaction Rates ◽  
Zeolite Support ◽  
Dehydration Mechanism ◽  
Supported Palladium ◽  
Very High

Catalytic hydrogenation and hydrogenolysis of acetophenone was investigated on supported palladium catalysts in liquid phase at temperatures 30-130 °C and pressures 1-10 MPa. A number of supports like active carbon, alumina and zeolites Beta and ZSM-5 were employed. The effects of solvent and support on the reaction mechanism of acetophenone transformation were studied. Catalysts with acid zeolite support showed a very high activity in transformation of acetophenone to ethylbenzene. Based on a kinetic model, the reaction rates of acetophenone transformation to ethylbenzene on Pd/C and Pd/Al2O3 catalysts were discussed. The kinetic model confirmed that the transformation of acetophenone to ethylbenzene proceeds primarily via a hydrogenation-dehydration mechanism and the effect of the direct hydrogenolysis of the C=O bond of acetophenone is insignificant.

A Quantitative Investigation of the Ozonolysis Reaction. XVIII. A Kinetic Study of the Ozone Attack on Phenylethylenes

1973 ◽  
Vol 51 (20) ◽  
pp. 3398-3402 ◽  
Author(s):  
H. Henry ◽  
M. Zador ◽  
S. Fliszár
Keyword(s):  
Liquid Phase ◽  
Solvent Effect ◽  
Kinetic Study ◽  
Temperature Effect ◽  
Reaction Rates ◽  
Quantitative Investigation ◽  
Polar Solvents ◽  
Absolute Reaction

Absolute reaction rates for the ozonolysis of phenylethylenes in the liquid phase indicate: (i) a Hammett dependence, with [Formula: see text], for the ring-substituted trans stilbenes, (ii) a solvent effect, whereby the ozone attack is promoted by polar solvents, and (iii) no temperature effect between 15 and 35 °C, thus indicating [Formula: see text].

scholarly journals Fast predictions of liquid-phase acid-catalyzed reaction rates using molecular dynamics simulations and convolutional neural networks

2020 ◽  
Vol 11 (46) ◽  
pp. 12464-12476 ◽  
Author(s):  
Alex K. Chew ◽  
Shengli Jiang ◽  
Weiqi Zhang ◽  
Victor M. Zavala ◽  
Reid C. Van Lehn
Keyword(s):  
Neural Networks ◽  
Molecular Dynamics ◽  
Liquid Phase ◽  
Molecular Dynamics Simulations ◽  
Convolutional Neural Networks ◽  
Reaction Rates ◽  
Acid Catalyzed ◽  
Dynamics Simulations

Solvent-mediated, acid-catalyzed reaction rates relevant to the upgrading of biomass into high-value chemicals are accurately predicted using a combination of molecular dynamics simulations and 3D convolutional neural networks.

scholarly journals Fast Predictions of Liquid-Phase Acid-Catalyzed Reaction Rates Using Molecular Dynamics Simulations and Convolutional Neural Networks

2020 ◽  
Author(s):  
Alex Chew ◽  
Shengli Jiang ◽  
Weiqi Zhang ◽  
Victor Zavala ◽  
Reid Van Lehn
Keyword(s):  
Neural Networks ◽  
Molecular Dynamics ◽  
Liquid Phase ◽  
Molecular Dynamics Simulations ◽  
Convolutional Neural Networks ◽  
Reaction Rates ◽  
Solvent Mixtures ◽  
Acid Catalyzed ◽  
Solvent Systems ◽  
Dynamics Simulations

The rates of liquid-phase, acid-catalyzed reactions relevant to the upgrading of biomass into high-value chemicals are highly sensitive to solvent composition and identifying suitable solvent mixtures is theoretically and experimentally challenging. We show that the atomistic configurations of reactant-solvent environments generated by classical molecular dynamics simulations can be exploited by 3D convolutional neural networks to enable fast predictions of Brønsted acid-catalyzed reaction rates for model biomass compounds. We develop a computational implementation, which we call SolventNet, and train it using experimental reaction data for seven biomass-derived oxygenates in water-cosolvent mixtures. We show that SolventNet can predict reaction rates for additional reactants and solvent systems an order of magnitude faster than prior simulation methods. This combination of machine learning with molecular dynamics enables the rapid screening of solvent systems and identification of improved biomass conversion conditions.

scholarly journals LIQUID-PHASE OXIDATION OF 4-ETHYLECYCLOHEX-1-ENE BY OXYGEN OF AIR IN. PRESENCE OF CATALYTIC

ASJ. ◽  
2021 ◽  
Vol 1 (55) ◽  
pp. 30-35
Author(s):  
Kh. Alimardanov ◽  
N. Garibov ◽  
E. Musayeva ◽  
F. Guseynova
Keyword(s):  
Liquid Phase ◽  
Catalytic System ◽  
Oxidation Reaction ◽  
Reaction Rates ◽  
Liquid Phase Oxidation ◽  
Molar Ratios ◽  
Phase Oxidation

The liquid-phase oxidation of 4-ethylecyclohexene by oxygen in the presence of a catalytic system (NH4)6Mo7O24 CoBr2) was investigated. The influence of various factors (temperature, duration, quantity of catalyst, molar ratios of reagents) on the oxidation reaction rates (conversion of feedstock, selectivity of reaction on oxy products) is determined

Effect of solvent on catalytic hydrogenation of 1-octine

1981 ◽  
Vol 46 (11) ◽  
pp. 2676-2686 ◽  
Author(s):  
Libor Červený ◽  
Boris Vostrý ◽  
Vlastimil Růžička
Keyword(s):  
Liquid Phase ◽  
Partial Pressure ◽  
Catalytic Hydrogenation ◽  
Rate Constants ◽  
Platinum Catalyst ◽  
Reaction Rates ◽  
Initial Reaction ◽  
Effect Of Solvent ◽  
Consecutive Reactions ◽  
Reaction Orders

The effect of solvent on the course of the consecutive reactions in liquid phase was studied for hydrogenation of 1-octine on a platinum catalyst at 25 °C using a series of 32 solvents. The reaction orders with respect to 1-octine, 1-octene, and hydrogen were determined by measuring the dependence of the initial reaction rates on the initial solute concentrations and on the partial pressure of hydrogen. The rate constants obtained for the hydrogenation stages were successfully correlated with the semiempirical parameters of the solvents.

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