Density Functional Theory Calculations of the Effect of Fluorine Substitution on the Kinetics of Cyclopropylcarbinyl Radical Ring Openings

1999 ◽  
Vol 64 (2) ◽  
pp. 540-546 ◽  
Author(s):  
Feng Tian ◽  
Michael D. Bartberger ◽  
William R. Dolbier
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Radical Ring ◽  
Functional Theory ◽  
Fluorine Substitution ◽  
Kinetics Of

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.

Accelerating the oxygen evolution reaction kinetics of Co3O4 in neutral electrolyte by decorating RuO2

2021 ◽  
Author(s):  
Kaifa Lu ◽  
Guanru Chang ◽  
Hui Zhang ◽  
Xin-Yao Yu
Keyword(s):  
Density Functional Theory ◽  
Reaction Kinetics ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Neutral Electrolyte ◽  
Kinetics Of

By combining density functional theory calculations and experiments, we have demonstrated that the decoration of RuO2 can effectively accelerate the oxygen evolution reaction kinetics of Co3O4 in neutral electrolyte.

Experimental (FTIR, BDS) and theoretical analysis of mutarotation kinetics of d-fructose mixed with different alcohols in the supercooled region

RSC Advances ◽  
2016 ◽  
Vol 6 (62) ◽  
pp. 57634-57646 ◽  
Author(s):  
M. Dulski ◽  
A. Cecotka ◽  
S. N. Tripathy ◽  
A. Sakalouski ◽  
K. Wolnica ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Fourier Transform ◽  
Theoretical Analysis ◽  
Binary Mixture ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Broadband Dielectric Spectroscopy ◽  
Kinetics Of ◽  
Supercooled Region

The mutarotation kinetics of pure molten d-fructose and its binary mixture with alcohols (i.e., sorbitol and maltitol) have been reported using Fourier transform infrared, broadband dielectric spectroscopy and density functional theory calculations.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

scholarly journals Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Chih-Chuen Lin ◽  
Phani Motamarri ◽  
Vikram Gavini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Density Functional Theory Calculations ◽  
System Size ◽  
Real Space ◽  
Functional Theory ◽  
Reduced Order ◽  
Separable Approximation ◽  
Tensor Basis

AbstractWe present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable approximation to the Kohn–Sham Hamiltonian and an L1 localization technique to generate the 1-D localized functions that constitute the Tucker tensor basis. Numerical results show that the resulting Tucker tensor basis exhibits exponential convergence in the ground-state energy with increasing Tucker rank. Further, the proposed tensor-structured algorithm demonstrated sub-quadratic scaling with system-size for both systems with and without a gap, and involving many thousands of atoms. This reduced-order scaling has also resulted in the proposed approach outperforming plane-wave DFT implementation for systems beyond 2000 electrons.

Sign in / Sign up

Export Citation Format

Share Document