reaction pathways
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Fuel ◽  
2022 ◽  
Vol 314 ◽  
pp. 123135
Zhiyong Peng ◽  
Siqi Rong ◽  
Jialing Xu ◽  
Hui Jin ◽  
Jiawei Zhang ◽  

Fuel ◽  
2022 ◽  
Vol 312 ◽  
pp. 122813
Tianyu Liu ◽  
Ye Jiang ◽  
Zhengda Yang ◽  
Riyi Lin ◽  
Xinwei Wang ◽  

2022 ◽  
Vol 1249 ◽  
pp. 131580
K. Anbukarasi ◽  
S. Xavier ◽  
Joazaizulfazli Jamalis ◽  
S. Sebastian ◽  
Francisxavier Paularokiadoss ◽  

Taimin Wang ◽  
Biwei Zhang ◽  
Lin Hu ◽  
Haiyan Sun ◽  
Yan Wang ◽  

2022 ◽  
Iryna O. Borysenko ◽  
Sergiy I. Okovytyy ◽  
Jerzy Leszczynski

Abstract The algorithm for generating and estimating the probability of possible reaction pathways for multichannel bimolecular interactions was used to predict the reaction products in the reagent ratio of 1:1 and 1:2. Here we have considered the possible reaction pathways of the reaction of amine ((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethanamine (1) with epoxides (2-((cyclohexyloxy)methyl)oxirane (2), 2-(phenoxymethyl)oxirane (3), (N-(oxiran-2-ylmethyl)-N-phenylbenzenesulfonamide 8) in order to explain experimental observed data, which indicate differences in the reactivity of glycidyl ethers and glycidylsulfonamide with framework amines. Based on the proposed algorithm [39], we have investigated the reaction in the reagent ratio of 1:1 and 1: 2. Calculated values of activation barriers indicate a low probability of formation of interaction products of amine (1) with epoxide (8) with a (1:2) reagent ratio due to steric hindrances in the reaction center.

2022 ◽  
Amaraja Taur ◽  
Saurabh Kumar Singh ◽  
Pranav Ravindra Shirhatti

In this work we demonstrate a strategy for identifying experimental signatures of thermal and non-thermal effects in plasmon mediated heterogeneous catalytic chemistry, a topic widely debated and discussed in the literature. Our method is based on monitoring the progress of plasmon-induced (or thermally-driven) reaction, carried out in a closed system, all the way to equilibrium. Initial part of evolution of the reaction provides information about kinetics, whereas at later times the equilibrium concentrations provide information about effective temperature at the reaction sites. Combining these two pieces of information we estimate the activation energies. Using this strategy on H 2 (g) + D 2 (g) <-->2 HD(g) isotope exchange reaction, catalyzed by Au nanoparticles under thermally-driven and light-induced conditions, we estimate the activation energies to be 0.75 ± 0.02 eV and 0.21 ± 0.02 eV, respectively. These vastly different activation energies observed are interpreted as a signature of different reaction pathways followed by the system under thermally-driven and light-induced conditions.

Han Tang

The previous uncertain chemical reaction equation describes the time evolution of single reactions. But in many practical cases, a substance is consumed by several different reaction pathways. For the above considerations, this paper extends the discussion to multiple reactions. Specifically, by taking the decomposition of C2H5OH as an example, parallel reactions with one reactant are analyzed with the multifactor uncertain differential equation. The derived equation is called the multifactor uncertain chemical reaction equation. Following that, the parameters in the multifactor uncertain chemical reaction equation are estimated by the generalized moment estimation. Based on the multifactor uncertain chemical reaction equation, half-life of reaction is investigated. Finally, a numerical example is presented to illustrate the usefulness of the multifactor uncertain chemical reaction equation.

Molecules ◽  
2021 ◽  
Vol 27 (1) ◽  
pp. 132
Brenno A. D. Neto ◽  
Rafael O. Rocha ◽  
Marcelo O. Rodrigues

In this review, we comprehensively describe catalyzed multicomponent reactions (MCRs) and the multiple roles of catalysis combined with key parameters to perform these transformations. Besides improving yields and shortening reaction times, catalysis is vital to achieving greener protocols and to furthering the MCR field of research. Considering that MCRs typically have two or more possible reaction pathways to explain the transformation, catalysis is essential for selecting a reaction route and avoiding byproduct formation. Key parameters, such as temperature, catalyst amounts and reagent quantities, were analyzed. Solvent effects, which are likely the most neglected topic in MCRs, as well as their combined roles with catalysis, are critically discussed. Stereocontrolled MCRs, rarely observed without the presence of a catalytic system, are also presented and discussed in this review. Perspectives on the use of catalytic systems for improved and greener MCRs are finally presented.

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