Effects of reactant rotational excitation on H + O2→ OH + O reaction rate constant: quantum wave packet, quasi-classical trajectory and phase space theory calculations

2009 ◽  
Vol 11 (23) ◽  
pp. 4715 ◽  
Author(s):  
Shi Ying Lin ◽  
Hua Guo ◽  
György Lendvay ◽  
Daiqian Xie
Keyword(s):  
Phase Space ◽  
Wave Packet ◽  
Rate Constant ◽  
Reaction Rate ◽  
Reaction Rate Constant ◽  
Classical Trajectory ◽  
Space Theory ◽  
Rotational Excitation ◽  
Phase Space Theory ◽  
Quantum Wave

Quasi-classical trajectory study of the reaction dynamics of calcium ground state and metastable atoms with CH2Cl2

2015 ◽  
Vol 93 (7) ◽  
pp. 715-720
Author(s):  
Yang Ding ◽  
Wenwen Xia ◽  
Liguo Song ◽  
Li Yao
Keyword(s):  
Cross Section ◽  
Rate Constant ◽  
Ground State ◽  
Reaction Rate ◽  
Collision Energy ◽  
Reaction System ◽  
Reaction Rate Constant ◽  
Classical Trajectory ◽  
Rotational Alignment ◽  
Vibrational Distribution

The dynamics properties of the Ca(1S0,3P) + CH2Cl2 reaction system have been calculated by means of the quasi-classical trajectory method based on the extended London–Eyring–Polanyi–Sato potential energy surface. By the calculations, the vibrational distribution, reaction cross section, rotational alignment, and reaction rate constant are obtained. The peak location of vibrational quantum numbers is at ν = 0 when the collision energy is 2.302 kcal/mol, whether the calcium atom is at the ground state or metastable state. The product vibrational distribution agrees well with the experiment value in Han, K. L.; He, G. Z.; Lou, N. Q. Chem. Phys. Lett. 1991, 178, 528. The cross section thoroughly decreases with the increase of the collision energy. The rotational alignment of the product greatly deviates from –0.5. The reaction rate constant increases with rising temperature.

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.

Performance of Photocatalytic Microfiltration with Hollow Fiber Membrane

2007 ◽  
Vol 544-545 ◽  
pp. 95-98 ◽  
Author(s):  
Jong Tae Jung ◽  
Jong Oh Kim ◽  
Won Youl Choi
Keyword(s):  
Heavy Metals ◽  
Humic Acid ◽  
Rate Constant ◽  
Hollow Fiber ◽  
Reaction Rate ◽  
Hollow Fiber Membrane ◽  
Membrane Surface ◽  
Reaction Rate Constant ◽  
Operational Parameters ◽  
Tio2 Particles

The purpose of this study is to investigate the effect of the operational parameters of the UV intensity and TiO2 dosage for the removal of humic acid and heavy metals. It also evaluated the applicability of hollow fiber microfiltration for the separation of TiO2 particles in photocatalytic microfiltration systems. TiO2 powder P-25 Degussa and hollow fiber microfiltration with a 0.4 μm nominal pore size were used for experiments. Under the conditions of pH 7 and a TiO2 dosage 0.3 g/L, the reaction rate constant (k) for humic acid and heavy metals increased with an increase of the UV intensity in each process. For the UV/TiO2/MF process, the reaction rate constant (k) for humic acid and Cu, with the exception of Cr in a low range of UV intensity, was higher compared to that of UV/TiO2 due to the adsorption of the membrane surface. The reaction rate constant (k) increased as the TiO2 dosage increased in the range of 0.1~0.3 g/L. However it decreased for a concentration over 0.3 g/L of TiO2. For the UV/TiO2/MF process, TiO2 particles could be effectively separated from treated water via membrane rejection. The average removal efficiency for humic acid and heavy metals during the operational time was over 90 %. Therefore, photocatalysis with a membrane is believed to be a viable process for humic acid and heavy metals removal.

Validity of Phase Space Theory for Atom−Diatom Insertion Reactions†

2006 ◽  
Vol 110 (4) ◽  
pp. 1552-1560 ◽  
Author(s):  
P. Larrégaray ◽  
L. Bonnet ◽  
J.-C. Rayez
Keyword(s):  
Phase Space ◽  
Space Theory ◽  
Insertion Reactions ◽  
Phase Space Theory

Reaction rate constant of SO3+ NH3in the gas phase

1990 ◽  
Vol 95 (D9) ◽  
pp. 13981 ◽  
Author(s):  
Gaunlin Shen ◽  
Masako Suto ◽  
L. C. Lee
Keyword(s):  
Gas Phase ◽  
Rate Constant ◽  
Reaction Rate ◽  
Reaction Rate Constant

Prediction of Chemical Reaction Yield in a Microreactor and Development of a Pilot Plant Using the Numbering-Up of Microreactors

2010 ◽  
Author(s):  
Shigenori Togashi ◽  
Yukako Asano ◽  
Yoshishige Endo
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Chemical Reaction ◽  
Rate Constant ◽  
Pilot Plant ◽  
Reaction Rate ◽  
Main Product ◽  
Reaction Rate Constant ◽  
Reaction Yield ◽  
Production Scale

The chemical reaction yield was predicted by using Monte Carlo simulation. The targeted chemical reaction of a performance evaluation using the microreactor is the consecutive reaction. The main product P1 is formed in the first stage with the reaction rate constant k1. Moreover, the byproduct P2 is formed in the second stage with the reaction rate constant k2. It was found that the yield of main product P1 was improved by using a microreactor when the ratio of the reaction rate constants became k1/k2 >1. To evaluate the Monte Carlo simulation result, the yields of the main products obtained in three consecutive reactions. It was found that the yield of the main product in cased of k1/k2 >1 increased when the microreactor was uesd. Next, a pilot plant involving the numbering-up of 20 microreactors was developed. The 20 microreactor units were stacked in four sets, each containing five microreactor units arranged. The maximum flow rate when 20 microreactors were used was 1 × 104 mm3/s, which corresponds to 72 t/year. Evaluation of the chemical performance of the pilot plant was conducted using a nitration reaction. The pilot plant was found to capable of increasing the production scale without decreasing the yield of the products.

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