Decomposition Kinetics of Perfluorinated Sulfonic Acids

2019 ◽  
Author(s):  
Muhammad Yasir Khan ◽  
SUI SO ◽  
Gabriel da Silva
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Reaction Rate ◽  
Theoretical Study ◽  
Decomposition Kinetics ◽  
Rate Theory ◽  
Sulfonic Acids ◽  
Functional Theory ◽  
Reaction Rate Theory ◽  
Kinetics Of

A theoretical study of the decomposition kinetics of PFOS and other perfluorinated sulfonic acids, using density functional theory, wavefunction theory, and statistical reaction rate theory techniques.<br>

Decomposition Kinetics of Perfluorinated Sulfonic Acids

2019 ◽  
Author(s):  
Muhammad Yasir Khan ◽  
SUI SO ◽  
Gabriel da Silva
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Reaction Rate ◽  
Theoretical Study ◽  
Decomposition Kinetics ◽  
Rate Theory ◽  
Sulfonic Acids ◽  
Functional Theory ◽  
Reaction Rate Theory ◽  
Kinetics Of

A theoretical study of the decomposition kinetics of PFOS and other perfluorinated sulfonic acids, using density functional theory, wavefunction theory, and statistical reaction rate theory techniques.<br>

Thermal Decomposition Kinetics of Glyphosate (GP) and its Metabolite Aminomethylphosphonic Acid (AMPA)

2019 ◽  
Author(s):  
Milad Narimani ◽  
Gabriel da Silva
Keyword(s):  
Thermal Decomposition ◽  
Reaction Rate ◽  
Decomposition Kinetics ◽  
Rate Theory ◽  
Thermal Decomposition Mechanism ◽  
Treatment Processes ◽  
Aminomethylphosphonic Acid ◽  
Reaction Rate Theory ◽  
Decomposition Chemistry ◽  
Kinetics Of

Glyphosate (GP) is a widely used herbicide worldwide, yet accumulation of GP and its main byproduct, aminomethylphosphonic acid (AMPA), in soil and water has raised concerns about its potential effects to human health. Thermal treatment processes are one option for decontaminating material containing GP and AMPA, yet the thermal decomposition chemistry of these compounds remains poorly understood. Here, we have revealed the thermal decomposition mechanism of GP and AMPA by applying computational chemistry and reaction rate theory methods. <br>

scholarly journals Thermal Stability and Decomposition Kinetics of 1-Alkyl-2,3-Dimethylimidazolium Nitrate Ionic Liquids: TGA and DFT Study

Materials ◽  
2021 ◽  
Vol 14 (10) ◽  
pp. 2560
Author(s):  
Jianwen Meng ◽  
Yong Pan ◽  
Fan Yang ◽  
Yanjun Wang ◽  
Zhongyu Zheng ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Density Functional Theory ◽  
Ionic Liquids ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Nitrogen Atmosphere ◽  
Decomposition Kinetics ◽  
Heating Rates ◽  
Functional Theory ◽  
Kinetics Of

The thermal stability and decomposition kinetics analysis of 1-alkyl-2,3-dimethylimidazole nitrate ionic liquids with different alkyl chains (ethyl, butyl, hexyl, octyl and decyl) were investigated by using isothermal and nonisothermal thermogravimetric analysis combined with thermoanalytical kinetics calculations (Kissinger, Friedman and Flynn-Wall-Ozawa) and density functional theory (DFT) calculations. Isothermal experiments were performed in a nitrogen atmosphere at 240, 250, 260 and 270 °C. In addition, the nonisothermal experiments were carried out in nitrogen and air atmospheres from 30 to 600 °C with heating rates of 5, 10, 15, 20 and 25 °C/min. The results of two heating modes, three activation energy calculations and density functional theory calculations consistently showed that the thermal stability of 1-alkyl-2,3-dimethylimidazolium nitrate ionic liquids decreases with the increasing length of the alkyl chain of the substituent on the cation, and then the thermal hazard increases. This study could provide some guidance for the safety design and use of imidazolium nitrate ionic liquids for engineering.

Hydrocarbon decomposition kinetics on the Ir(111) surface

2018 ◽  
Vol 20 (9) ◽  
pp. 6083-6099 ◽  
Author(s):  
H. Tetlow ◽  
D. Curcio ◽  
A. Baraldi ◽  
L. Kantorovich
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Kinetic Monte Carlo ◽  
Decomposition Kinetics ◽  
Rate Equations ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Decomposition Of Hydrocarbons ◽  
Reaction Processes ◽  
Kinetics Of

The kinetics of the thermal decomposition of hydrocarbons on the Ir(111) surface is determined using kinetic Monte Carlo (kMC) and rate equations simulations, both based on the density functional theory (DFT) calculated energy barriers of the involved reaction processes.

Thermal Decomposition Kinetics of Glyphosate (GP) and its Metabolite Aminomethylphosphonic Acid (AMPA)

2019 ◽  
Author(s):  
Milad Narimani ◽  
Gabriel da Silva
Keyword(s):  
Thermal Decomposition ◽  
Reaction Rate ◽  
Decomposition Kinetics ◽  
Rate Theory ◽  
Thermal Decomposition Mechanism ◽  
Treatment Processes ◽  
Aminomethylphosphonic Acid ◽  
Reaction Rate Theory ◽  
Decomposition Chemistry ◽  
Kinetics Of

Glyphosate (GP) is a widely used herbicide worldwide, yet accumulation of GP and its main byproduct, aminomethylphosphonic acid (AMPA), in soil and water has raised concerns about its potential effects to human health. Thermal treatment processes are one option for decontaminating material containing GP and AMPA, yet the thermal decomposition chemistry of these compounds remains poorly understood. Here, we have revealed the thermal decomposition mechanism of GP and AMPA by applying computational chemistry and reaction rate theory methods. <br>

scholarly journals Understanding the kinetics of thermal decomposition of 2,3-epoxy-2,3-dimethylbutane using RRKM theory

RSC Advances ◽  
2016 ◽  
Vol 6 (94) ◽  
pp. 91882-91892 ◽  
Author(s):  
Abolfazl Shiroudi ◽  
Ehsan Zahedi
Keyword(s):  
Density Functional Theory ◽  
Thermal Decomposition ◽  
Density Functional ◽  
Decomposition Kinetics ◽  
Basis Set ◽  
Functional Theory ◽  
Rrkm Theory ◽  
Exchange Correlation ◽  
Kinetics Of Thermal Decomposition ◽  
Kinetics Of

The thermal decomposition kinetics of 2,3-epoxy-2,3-dimethylbutane have been studied computationally using density functional theory, along with various exchange–correlation functionals and an extremely large basis set.

Thermal Decomposition Kinetics of Glyphosate (GP) and its Metabolite Aminomethylphosphonic Acid (AMPA)

2019 ◽  
Author(s):  
Milad Narimani ◽  
Gabriel da Silva
Keyword(s):  
Thermal Decomposition ◽  
Reaction Rate ◽  
Decomposition Kinetics ◽  
Rate Theory ◽  
Thermal Decomposition Mechanism ◽  
Treatment Processes ◽  
Aminomethylphosphonic Acid ◽  
Reaction Rate Theory ◽  
Decomposition Chemistry ◽  
Kinetics Of

Glyphosate (GP) is a widely used herbicide worldwide, yet accumulation of GP and its main byproduct, aminomethylphosphonic acid (AMPA), in soil and water has raised concerns about its potential effects to human health. Thermal treatment processes are one option for decontaminating material containing GP and AMPA, yet the thermal decomposition chemistry of these compounds remains poorly understood. Here, we have revealed the thermal decomposition mechanism of GP and AMPA by applying computational chemistry and reaction rate theory methods. <br>

A theoretical study on solvatofluorochromic asymmetric thiazolothiazole (TTz) dyes using dielectric-dependent density functional theory

2021 ◽  
Vol 23 (37) ◽  
pp. 21078-21086
Author(s):  
Tomomi Shimazaki ◽  
Masanori Tachikawa
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Dye Molecules ◽  
Excitation Energies ◽  
Functional Theory ◽  
Dependent Density

In this work, the excitation energies of asymmetric thiazolothizaole (TTz) dye molecules have been theoretically studied using dielectric-dependent density functional theory (DFT).

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