Reaction Engineering Studies of Homogeneous Rhodium-Catalyzed Methanol Carbonylation in a Laboratory Semi-Batch Reactor

2012 ◽  
Vol 10 (1) ◽  
Author(s):  
Reza Golhosseini ◽  
Abas Naderifar ◽  
Alireza Mohammadrezaei ◽  
Mohamadreza Jafari Nasr
Keyword(s):  
Reaction Rate ◽  
Methyl Acetate ◽  
Batch Reactor ◽  
Equilibrium Constants ◽  
Reaction Engineering ◽  
Ab Initio Method ◽  
Operational Conditions ◽  
Partial Pressures ◽  
Thermodynamic Restrictions ◽  
Good Agreement

Thermodynamic restrictions and simultaneous effects of operational conditions on the homogeneous rhodium-catalyzed carbonylation of methanol are studied in this line of research. It is shown that the general NRTL-Virial model can be appropriated to study thermodynamics of the carbonylation. It is obtained that the reaction is kinetically and thermodynamically reasonable at temperatures above 420K and below 520K, respectively. Moreover, at carbon monoxide partial pressures above 10 bar, the reaction rate is independent of the partial pressure. These results are in full accord with those reported in the literature. In addition, PCO > 2 bar is necessary for initializing the reaction. The parameters involved in the rate expression, equilibrium constants, CO solubility, and rate constant, are determined. The equilibrium constants are calculated with B3LYP/SDD ab initio method, and the value of Henry’s coefficient for CO (HCO) is determined as a function of temperature and methyl acetate conversion. The results predicted by this function agree well with those proposed by the general NRTL-Virial model with the errors below 11%. The Variation of CO solubility with acetic acid and methyl acetate concentrations is in good agreement with that obtained by others. It is found that the determined parameters give satisfactory predictions in modeling and simulation of the reaction.

scholarly journals Determination of exothermic batch reactor specific model parameters

2019 ◽  
Vol 292 ◽  
pp. 01063
Author(s):  
Lubomír Macků
Keyword(s):  
Rate Constant ◽  
Reaction Rate ◽  
Batch Reactor ◽  
Specific Model ◽  
Reaction Rate Constant ◽  
Order Reaction ◽  
First Order Reaction ◽  
Model Parameters ◽  
Reactor Model ◽  
First Order

An alternative method of determining exothermic reactor model parameters which include first order reaction rate constant is described in this paper. The method is based on known in reactor temperature development and is suitable for processes with changing quality of input substances. This method allows us to evaluate the reaction substances composition change and is also capable of the reaction rate constant (parameters of the Arrhenius equation) determination. Method can be used in exothermic batch or semi- batch reactors running processes based on the first order reaction. An example of such process is given here and the problem is shown on its mathematical model with the help of simulations.

scholarly journals Modelling and Simulation of the Radiant Field in an Annular Heterogeneous Photoreactor Using a Four-Flux Model

2018 ◽  
Vol 2018 ◽  
pp. 1-16 ◽  
Author(s):  
O. Alvarado-Rolon ◽  
R. Natividad ◽  
R. Romero ◽  
L. Hurtado ◽  
A. Ramírez-Serrano
Keyword(s):  
Photocatalytic Oxidation ◽  
Reaction Rate ◽  
Comsol Multiphysics ◽  
Discrete Ordinate Method ◽  
Discrete Ordinate ◽  
Cylindrical Coordinates ◽  
Volumetric Rate ◽  
Flux Model ◽  
Reaction Rate Equation ◽  
Good Agreement

This work focuses on modeling and simulating the absorption and scattering of radiation in a photocatalytic annular reactor. To achieve so, a model based on four fluxes (FFM) of radiation in cylindrical coordinates to describe the radiant field is assessed. This model allows calculating the local volumetric rate energy absorption (LVREA) profiles when the reaction space of the reactors is not a thin film. The obtained results were compared to radiation experimental data from other authors and with the results obtained by discrete ordinate method (DOM) carried out with the Heat Transfer Module of Comsol Multiphysics® 4.4. The FFM showed a good agreement with the results of Monte Carlo method (MC) and the six-flux model (SFM). Through this model, the LVREA is obtained, which is an important parameter to establish the reaction rate equation. In this study, the photocatalytic oxidation of benzyl alcohol to benzaldehyde was carried out, and the kinetic equation for this process was obtained. To perform the simulation, the commercial software COMSOL Multiphysics v. 4.4 was employed.

scholarly journals Simultaneous Nitrification and Denitrification in an SBR with a Modified Cycle During Reject Water Treatment

2013 ◽  
Vol 39 (1) ◽  
pp. 83-91 ◽  
Author(s):  
Katarzyna Bernat
Keyword(s):  
Batch Reactor ◽  
Anaerobic Sludge ◽  
Simultaneous Nitrification And Denitrification ◽  
Low Oxygen ◽  
Total Removal ◽  
Operational Conditions ◽  
Reject Water ◽  
Do Concentration ◽  
Nitrification And Denitrification ◽  
Low Oxygen Concentration

Abstract In this study, the dependence between volumetric exchange rate (n) in an SBR (Sequencing Batch Reactor) with a modified cycle and simultaneous nitrification and denitrification (SND) efficiency during the treatment of anaerobic sludge digester supernatant was determined. In the SBR cycle alternating three aeration phases (with limited dissolved oxygen (DO) concentration up to 0.7 mg O2/L) and two mixing phases were applied. The lengths of each aeration and mixing phases were 4 and 5.5 h, respectively. Independently of n, a total removal of ammonium was achieved. However, at n = 0.1 d-1 and n = 0.3 d-1 nitrates were the main product of nitrification, while at n = 0.5 d-1, both nitrates and nitrites occurred in the effluent. Under these operational conditions, despite low COD/N (ca. 4) ratio in the influent, denitrification in activated sludge was observed. A higher denitrification efficiency at n = 0.5 d-1 (51.3%) than at n = 0.1 d-1 (7.8%) indicated that n was a crucial factor influencing SND via nitrite and nitrate in the SBR with a low oxygen concentration in aeration phases.

Calculating Fundamental Vibrational Frequencies of Rutile by Combining Ab Initio Method with GF Matrix Method

1994 ◽  
Vol 05 (02) ◽  
pp. 299-301
Author(s):  
Lin Libin ◽  
Zheng Xiangyin
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Matrix Method ◽  
Cluster Model ◽  
Normal Modes ◽  
Vibrational Frequencies ◽  
Ab Initio Method ◽  
Environment Factor ◽  
Factor Α ◽  
Good Agreement

Based on cluster model, we have calculated the fundamental vibrational frequencies of rutile by combining ab initio method and Wilson’s GF-matrix method. In the calculation, we have introduced the concept of environment factor α to correct the force field of the cluster model. The results of calculation are in good agreement to the experimental data and the normal modes give us clear physical picture of the crystal vibration.

scholarly journals Improvement of acid solutions for stimulation of compacted high-temperature carbonate collectors

2021 ◽  
Vol 6 (3(62)) ◽  
pp. 11-14
Author(s):  
Oleh Zimin
Keyword(s):  
Surface Tension ◽  
Acetic Acid ◽  
High Temperature ◽  
Reaction Rate ◽  
Methyl Acetate ◽  
Surface Tension Coefficient ◽  
Gradual Transition ◽  
Acid Solutions ◽  
Hydrocarbon Production ◽  
Low Viscosity

The object of research in this work is the intensification of hydrocarbon production. The most problematic task of the study is the efficiency of intensification of compacted high-temperature carbonate reservoirs. Despite the gradual transition to renewable energy sources, natural gas and oil will play a dominant role in the world's energy balance in the next 20–30 years. Carbonate rocks have significant mining potential, but low filtration properties require intensification to improve reservoir permeability. High temperatures and pressures at great depths require the improvement of existing hydrocarbon production technologies. The most popular method for treating reservoirs containing carbonates is acid treatments in different variations, but for effective treatment it is necessary to achieve deep penetration of the solution into the formation. The study solves the problem of selection of effective carrier liquids for the preparation of acid solutions for the treatment of compacted high-temperature reservoirs with high carbonate content. To ensure quality treatment, acid solutions must have low viscosity and surface tension coefficient, low reaction rate, their chemical properties must ensure the absence of insoluble precipitates in the process of reactions with fluids and rocks, as well as be environmentally friendly. To select the most optimal carrier liquid, experiments were conducted to determine which candidate liquids provide the minimum reaction rate of acidic solutions with carbonates. Based on the analysis of industrial application data and literature sources, water, nephras, methanol, ethyl acetate, and methyl acetate were selected for further research. Widely studied acetic acid was chosen as the basic acid. Studies have shown that methyl acetate has a number of advantages, namely low reaction rate, low viscosity and surface tension coefficient. As well as the possibility of hydrolysis in the formation with the release of acetic acid, which significantly prolongs the reaction time of the solution with the rock and the depth of penetration of the active solution into the formation.

scholarly journals The Active Transport of Oxygen and Carbon Dioxide into the Swim-Bladder of Fish

1966 ◽  
Vol 49 (6) ◽  
pp. 1209-1220 ◽  
Author(s):  
H.J. KUHN ◽  
E. MARTI
Keyword(s):  
Carbon Dioxide ◽  
Lactic Acid ◽  
Active Transport ◽  
Bladder Pressure ◽  
Swim Bladder ◽  
Rete Mirabile ◽  
Partial Pressures ◽  
Gas Gland ◽  
Counter Current ◽  
Good Agreement

The active transport of oxygen and carbon dioxide into the swim-bladder of fish is discussed. The rete mirabile is a capillary network which is involved in the gas secretion into the bladder. The rete is regarded as a counter-current multiplier. Lactic acid which is produced in the gas gland generates in the rete single concentrating effects for oxygen and carbon dioxide; i.e., for equal partial pressures the concentrations of the gases in the afferent rete capillaries are higher than those in the efferent ones. The single concentrating effects were calculated from measurements of sea robin blood (Root, 1931). The multiplication of these effects within the rete for different rete lengths and different transport rates was numerically evaluated. The calculated O2 and CO2 pressures in the bladder are in good agreement with the experimental results of Scholander and van Dam (1953). The descent velocities at equilibrium between bladder pressure and hydrostatic pressure are discussed for fishes with different rete lengths.

Study of a synchronizer mechanism through multibody dynamic analysis

2018 ◽  
Vol 233 (6) ◽  
pp. 1601-1613 ◽  
Author(s):  
Ali Farokhi Nejad ◽  
Giorgio Chiandussi ◽  
Vincenzo Solimine ◽  
Andrea Serra
Keyword(s):  
Dynamic Model ◽  
Three Dimensional ◽  
Time Estimation ◽  
Test Rig ◽  
Operational Conditions ◽  
Multibody Dynamic ◽  
Dynamic Analyses ◽  
Single Cone ◽  
Good Agreement ◽  
Numerical Approaches

The synchronizer mechanism represents the essential component in manual, automatic manual, and dual-clutch transmissions. This paper describes a multibody dynamic model for analysis of a synchronizer mechanism subjected to different operational conditions. The three-dimensional multi-dynamic model is developed to predict the dynamic response of synchronizer, especially for calculation of synchronization time. For the purpose of validation, three different synchronizers (single-cone, double-cone, and triple-cone synchronizers) were used on the test rig machine. For the purpose of synchronizing time estimation, an analytical formulation is proposed. The results of the analytical and multibody dynamic analyses were compared with the experimental data, showing a good agreement. The results of analytical and numerical approaches show that the predicted time of synchronization is more precise than previous works. A sensitivity analysis was performed on the single-cone synchronizer, and the effect of tolerance dimension on the dynamic behavior of the synchronizer was reported.

scholarly journals Analysis of CO2 Facilitation Transport Effect through a Hybrid Poly(Allyl Amine) Membrane: Pathways for Further Improvement

Membranes ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 367
Author(s):  
Bouchra Belaissaoui ◽  
Elsa Lasseuguette ◽  
Saravanan Janakiram ◽  
Liyuan Deng ◽  
Maria-Chiara Ferrari
Keyword(s):  
Facilitated Transport ◽  
Transport Parameters ◽  
Material Synthesis ◽  
Transport Models ◽  
Transport Modelling ◽  
Selective Layer ◽  
Membrane Performance ◽  
A Value ◽  
Partial Pressures ◽  
Good Agreement

Numerous studies have been reported on CO2 facilitated transport membrane synthesis, but few works have dealt with the interaction between material synthesis and transport modelling aspects for optimization purposes. In this work, a hybrid fixed-site carrier membrane was prepared using polyallylamine with 10 wt% polyvinyl alcohol and 0.2 wt% graphene oxide. The membrane was tested using the feed gases with different relative humidity and at different CO2 partial pressures. Selected facilitated transport models reported in the literature were used to fit the experimental data with good agreement. The key dimensionless facilitated transport parameters were obtained from the modelling and data fitting. Based on the values of these parameters, it was shown that the diffusion of the amine-CO2 reaction product was the rate-controlling step of the overall CO2 transport through the membrane. It was shown theoretically that by decreasing the membrane selective layer thickness below the actual value of 1 µm to a value of 0.1 µm, a CO2 permeance as high as 2500 GPU can be attained while maintaining the selectivity at a value of about 19. Furthermore, improving the carrier concentration by a factor of two might shift the performances above the Robeson upper bound. These potential paths for membrane performance improvement have to be confirmed by targeted experimental work.

Kinetik und Mechanismus der enzymatischen Dextransynthese und Wirkung der Akzeptoren auf diese Reaktion

1968 ◽  
Vol 23 (6) ◽  
pp. 788-797 ◽  
Author(s):  
K. H. Ebert ◽  
G. Schenk
Keyword(s):  
Reaction Rate ◽  
Polymer Chains ◽  
Low Molecular Weight ◽  
Michaelis Constant ◽  
Acceptor Reaction ◽  
General Applicability ◽  
Polymer Molecules ◽  
Molecular Weights ◽  
Reaction Constants ◽  
Good Agreement

According to the proposed mechanism, the enzymic formation of dextran from sucrose consists of two reaction steps: the propagation reaction forming polymer molecules by an insertion type growth, and the acceptor reaction leading to the termination of the polymer chains. This mechanism is of a more general applicability; it explains hydrolysis, transfer and poly reactions.A complete kinetic analysis is given for the dextran formation and values for the reaction constants Vm, Km and Ka (the Michaelis constant of the acceptor reaction) have been evaluated. Very good agreement between the rate data calculated from the mechanism and the experimental data has been obtained.From experiments with a series of radioactively labelled acceptors it was established that the acceptor reaction, in fact, proceeds as proposed by the mechanism. Further, it was found that strong acceptors, leading to the formation of low molecular weight dextrans, do not inhibit the reaction rate, and that weak acceptors, which inhibit the reaction rate, have only a small effect on the molecular weights. This correlation has also been demonstrated in terms of the proposed reaction mechanism.

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