Kinetic Mechanism Study of Reaction C2H + C2H2via TST
نویسندگان
چکیده
منابع مشابه
Kinetic Mechanism Reduction Using Genetic Algorithms, Case Study on H2/O2 Reaction
For large and complex reacting systems, computational efficiency becomes a critical issue in process simulation, optimization and model-based control. Mechanism simplification is often a necessity to improve computational speed. We present a novel approach to simplification of reaction networks that formulates the model reduction problem as an optimization problem and solves it using geneti...
متن کاملTheoretical Study on the Kinetics of the Reaction of C2H with C2H2
In this theoretical research, the mechanism of the C2H + C2H2 reaction is studied by high-level quantum-chemical methods and kinetics of the reaction is investigated by statistical rate theories. High-level electronic structure calculation methods including M06-2X, CCSD(T), CBS-Q and G4 methods are employed to explore the doublet potential energy surface of the reaction and compute the molecula...
متن کاملApplication of Genetic Algorithm in Kinetic Modeling and Reaction Mechanism Studies
This study is focused on the development of a systematic computational approach which implements Genetic Algorithm (GA) to find the optimal rigorous kinetic models.A general Kinetic model for hydrogenolysis of dibenzothiophene (DBT) based on Langmuir-Hinshelwood type has been obtained from open literature. This model consists of eight continuous parameters(e.g., Arrhenus and Van't...
متن کاملThe mechanism of the Baeyer-Villiger rearrangement: quantum chemistry and TST study supported by experimental kinetic data.
The mechanism of the Baeyer-Villiger rearrangement is modelled for the reaction of propanone with trifluoroperacetic acid, catalyzed by trifluoroacetic acid in dichloromethane, using three DFT methods (B3LYP, BH&HLYP and MPWB1K) and MP2. These results are refined and used to calculate the overall reaction rate coefficient using conventional Transition State Theory. The excellent agreement betwe...
متن کاملDetermination of Reaction Kinetic Parameters from Variable Temperature Kinetic Study for Oxidative Addition Reaction on Binuclear Cyclometalated Platinum(II) Complexes
The pseudo-first order rate constants and activation parameters have been determined using two methods, constant-temperature kinetic (CTK) and variable temperature kinetic (VTK), for the oxidative addition reactions of [Pt2Me2(C^N)2(µ-dppf)], (1a, C^N = deprotonated 2-phenylpyridine (ppy); 1b, C^N = deprotonated benzo[h]quinoline (bhq)) with MeI. The results obtained from VTK method are in agre...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Revista Virtual de Química
سال: 2016
ISSN: 1984-6835
DOI: 10.5935/1984-6835.20160029