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.

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.

scholarly journals Raman Spectroscopy Of Fullerene-Like Molecules Of Silicon Dioxide (SiO2)N(H2O)N/2

2016 ◽  
Vol 17 (3) ◽  
pp. 401-406
Author(s):  
O.V. Filonenko
Keyword(s):  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
Silicon Dioxide ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Basis Set ◽  
Theory Method ◽  
Cyclic Structure ◽  
Functional Theory ◽  
Exchange Correlation

The Raman spectra of monosilicic, disilicic acid molecules, tetra- and pentasilicic acid molecules with cyclic structure, cage-like okta- and dekasilicic asid molecules, and of fullerene-like molecule (SiO2)N(H2O)N/2 have been calculated using density functional theory method (exchange-correlation functional B3LYP and basis set 6-31G (d, p)) and assignment of frequencies in conformity with the shape fluctuations have been executed.

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>

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.

Calculations of Atomic and Electronic Structure for (100) Surfaces of SrTiO3 Perovskite

2002 ◽  
Vol 718 ◽  
Author(s):  
R. I. Eglitis ◽  
E. Heifets ◽  
E. A. Kotomin ◽  
G. Borstel
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computer Code ◽  
Basis Set ◽  
Surface Relaxation ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Hartree Fock ◽  
Atomic And Electronic Structure

AbstractWe present and discuss main results of the calculations for the surface relaxation and rumpling of SrTiO3 surfaces with TiO2 and SrO terminations using a wide variety of methods of modern computational physics and chemistry, including the shell model (SM) and ab initio methods based on Hartree-Fock (HF) and Density Functional Theory (DFT). The HF and DFT formalisms with different exchange-correlation functionals are implemented into Crystal-98 computer code using a Gaussian-type basis set. We demonstrate that a hybrid B3PW formalism gives the best results for the bulk SrTiO3 properties. Results are compared with previous ab initio plane-wave LDA calculations and LEED experiments. Our calculations demonstrate an increase of the covalency effects between Ti and O atoms near the surface.

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>

Exchange-Correlation Energy Densities and Response Potentials: Connection Between Two Definitions and Analytical Model for the Strong-Coupling Limit of a Stretched Bond

2019 ◽  
Author(s):  
S. Giarrusso ◽  
Paola Gori-Giorgi
Keyword(s):  
Density Functional Theory ◽  
Strong Coupling ◽  
Density Functional ◽  
Correlation Energy ◽  
Order Term ◽  
Strong Coupling Limit ◽  
Local Form ◽  
Coupling Constant ◽  
Functional Theory ◽  
Exchange Correlation

We analyze in depth two widely used definitions (from the theory of conditional probablity amplitudes and from the adiabatic connection formalism) of the exchange-correlation energy density and of the response potential of Kohn-Sham density functional theory. We introduce a local form of the coupling-constant-dependent Hohenberg-Kohn functional, showing that the difference between the two definitions is due to a corresponding local first-order term in the coupling constant, which disappears globally (when integrated over all space), but not locally. We also design an analytic representation for the response potential in the strong-coupling limit of density functional theory for a model single stretched bond.<br>

Evaluating Transition Metal Barrier Heights with the Latest DFT Exchange–Correlation Functionals – the MOBH35 Benchmark Dataset

2019 ◽  
Author(s):  
Mark Iron ◽  
Trevor Janes
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Computational Cost ◽  
Basis Set ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Barrier Heights ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
Hybrid Functionals

A new database of transition metal reaction barrier heights – MOBH35 – is presented. Benchmark energies (forward and reverse barriers and reaction energy) are calculated using DLPNO-CCSD(T) extrapolated to the complete basis set limit using a Weizmann1-like scheme. Using these benchmark energies, the performance of a wide selection of density functional theory (DFT) exchange–correlation functionals, including the latest from the Truhlar and Head-Gordon groups, is evaluated. It was found, using the def2-TZVPP basis set, that the ωB97M-V (MAD 1.8 kcal/mol), ωB97X-V (MAD 2.1 kcal/mol) and SCAN0 (MAD 2.1 kcal/mol) hybrid functionals are recommended. The double-hybrid functionals PWPB95 (MAD 1.6 kcal/mol) and B2K-PLYP (MAD 1.8 kcal/mol) did perform slightly better but this has to be balanced by their increased computational cost.

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