The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis

2010 ◽  
Vol 17 (7) ◽  
pp. 1625-1633 ◽  
Author(s):  
Maria Luisa Cerόn ◽  
Barbara Herrera ◽  
Paulo Araya ◽  
Francisco Gracia ◽  
Alejandro Toro-Labbé
Keyword(s):  
Theoretical Study ◽  
Reaction Force ◽  
Methanol Decomposition ◽  
Flux Analysis ◽  
Reaction Electronic Flux

Diels‐Alder reaction mechanisms of substituted chiral anthracene: A theoretical study based on the reaction force and reaction electronic flux

2020 ◽  
Vol 41 (23) ◽  
pp. 2022-2032 ◽  
Author(s):  
Jennifer Paola Hernández Mancera ◽  
Francisco Núñez‐Zarur ◽  
Soledad Gutiérrez‐Oliva ◽  
Alejandro Toro‐Labbé ◽  
Ricardo Vivas‐Reyes
Keyword(s):  
Reaction Mechanisms ◽  
Theoretical Study ◽  
Reaction Force ◽  
Alder Reaction ◽  
Diels Alder ◽  
Reaction Electronic Flux ◽  
Diels Alder Reaction

scholarly journals INFLUENCE OF SCREENING BLOCK SUPPORTING WAY ON THE BEHAVIOUR OF A SOLID PARTICLE ON AN OSCILLATING SURFACE

2016 ◽  
Vol 21 (3) ◽  
Author(s):  
MOŞNEGUŢU EMILIAN ◽  
NEDEFF VALENTIN ◽  
BÂRSAN NARCIS ◽  
CHIŢIMUŞ ALEXANDRA-DANA ◽  
RUSU DRAGOŞ
Keyword(s):  
Solid Particle ◽  
Theoretical Study ◽  
Rotation Angle ◽  
Reaction Force ◽  
Physical Parameters ◽  
Working Surface ◽  
Mechanical Separation ◽  
Screening Device ◽  
Tie Rods ◽  
Moving Speed

<p>This article shows a study aiming to identify the influence carried out by the supporting way of the working surface in the case of plane oscillating screening device, over the behavior of a solid particle. In order to achieve this, a theoretical study has been conducted by using a simulation program, Working Model 2D, within which two ways of supporting the screening block have been conceived: the working surface supported by tie-rods, and the surface suspended on tie-rods. Following the simulation, a series of physical parameters has been determined: the trajectory followed by the solid particle; the circuit of the solid particle during its movement on the working surface; the acceleration of the solid particle and the reaction force occurred between the solid particle and the working surface. Following the analysis of resulting values it may be noted that the best way to support the working surface, as far as the efficiency of mechanical separation is concerned, according to width and thickness of the solid particle, is obtained in the case where the working surface is supported by tie-rods, since the running time of the working surface is the highest and it is 4.12 seconds, value generating the high average moving speed; the particle’s rotation angle is from -2 rad to +4.8 rad, having as a result the amplest possible rotation.</p>

Theoretical study on the influence of a secondary metal on the Cu(110) surface in the presence of H2O for methanol decomposition

RSC Advances ◽  
2016 ◽  
Vol 6 (18) ◽  
pp. 15127-15136 ◽  
Author(s):  
Yong-Chao Zhang ◽  
Rui-Peng Ren ◽  
Shi-Zhong Liu ◽  
Zhi-Jun Zuo ◽  
Yong-Kang Lv
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Methanol Decomposition ◽  
Slab Model ◽  
Continuum Solvation ◽  
Functional Theory ◽  
The Continuum

Density functional theory calculations with the continuum solvation slab model are performed to investigate the effect of metal dopants on the Cu(110) surface in the presence of H2O for the methanol decomposition.

Kinetic Mechanism of Methanol Decomposition on Ni(111) Surface:  A Theoretical Study

2005 ◽  
Vol 109 (25) ◽  
pp. 12431-12442 ◽  
Author(s):  
Gui-Chang Wang ◽  
Yu-Hua Zhou ◽  
Yoshitada Morikawa ◽  
Junji Nakamura ◽  
Zun-Sheng Cai ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Kinetic Mechanism ◽  
Methanol Decomposition

Theoretical Study of Cytosine Deamination from the Perspective of the Reaction Force Analysis

2008 ◽  
Vol 112 (45) ◽  
pp. 11487-11494 ◽  
Author(s):  
Vanessa Labet ◽  
Christophe Morell ◽  
André Grand ◽  
Alejandro Toro-Labbé
Keyword(s):  
Theoretical Study ◽  
Reaction Force ◽  
Force Analysis ◽  
Cytosine Deamination

scholarly journals INFLUENCE OF SCREENING BLOCK SUPPORTING WAY ON THE BEHAVIOUR OF A SOLID PARTICLE ON AN OSCILLATING SURFACE

2015 ◽  
Vol 21 (3) ◽  
pp. 51-58
Author(s):  
EMILIAN MOŞNEGUŢU ◽  
VALENTIN NEDEFF ◽  
NARCIS BÂRSAN ◽  
ALEXANDRA-DANA CHIŢIMUŞ ◽  
DRAGOŞ RUSU
Keyword(s):  
Solid Particle ◽  
Theoretical Study ◽  
Rotation Angle ◽  
Reaction Force ◽  
Physical Parameters ◽  
Working Surface ◽  
Mechanical Separation ◽  
Screening Device ◽  
Tie Rods ◽  
Moving Speed

This article shows a study aiming to identify the influence carried out by the supporting way of the working surface in the case of plane oscillating screening device, over the behavior of a solid particle. In order to achieve this, a theoretical study has been conducted by using a simulation program, Working Model 2D, within which two ways of supporting the screening block have been conceived: the working surface supported by tie-rods, and the surface suspended on tie-rods. Following the simulation, a series of physical parameters has been determined: the trajectory followed by the solid particle; the circuit of the solid particle during its movement on the working surface; the acceleration of the solid particle and the reaction force occurred between the solid particle and the working surface. Following the analysis of resulting values it may be noted that the best way to support the working surface, as far as the efficiency of mechanical separation is concerned, according to width and thickness of the solid particle, is obtained in the case where the working surface is supported by tie-rods, since the running time of the working surface is the highest and it is 4.12 seconds, value generating the high average moving speed; the particle’s rotation angle is from -2 rad to +4.8 rad, having as a result the amplest possible rotation.

The mechanism of chemisorption of hydrogen atom on graphene: Insights from the reaction force and reaction electronic flux

2014 ◽  
Vol 141 (13) ◽  
pp. 134701 ◽  
Author(s):  
Diego Cortés-Arriagada ◽  
Soledad Gutiérrez-Oliva ◽  
Bárbara Herrera ◽  
Karla Soto ◽  
Alejandro Toro-Labbé
Keyword(s):  
Hydrogen Atom ◽  
Reaction Force ◽  
Reaction Electronic Flux

Study of antiradical mechanisms with dihydroxybenzenes using reaction force and reaction electronic flux

2017 ◽  
Vol 19 (22) ◽  
pp. 14512-14519 ◽  
Author(s):  
Cristina Ortega-Moo ◽  
Rocio Durán ◽  
Bárbara Herrera ◽  
Soledad Gutiérrez-Oliva ◽  
Alejandro Toro-Labbé ◽  
...  
Keyword(s):  
Phenolic Compounds ◽  
Hydrogen Atom ◽  
Reaction Force ◽  
Hydrogen Atom Transfer ◽  
Transfer Mechanism ◽  
Atom Transfer ◽  
Reaction Electronic Flux ◽  
Reactivity Indexes ◽  
Electron Donating Groups

Phenolic compounds represent an important category of antioxidants, DFT reactivity indexes proved that the substitution of electron donating groups in dihydroxybenzenes, favor the spontaneity of the hydrogen atom transfer mechanism.

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