Kinetics of low-temperature transitions and a reaction rate theory from non-equilibrium distributions

V Aquilanti, ND Coutinho… - … Transactions of the …, 2017 - royalsocietypublishing.org
This article surveys the empirical information which originated both by laboratory
experiments and by computational simulations, and expands previous understanding of the …

How does substitution affect the unimolecular reaction rates of Criegee intermediates?

C Yin, K Takahashi - Physical Chemistry Chemical Physics, 2017 - pubs.rsc.org
To gain an understanding of the substitution effect on the unimolecular reaction rate
coefficients for Criegee intermediates (CIs), we performed ab initio calculations for CH2OO …

Deformed Butler–Volmer models for convex semilogarithmic current-overpotential profiles of Li-ion batteries

A Allagui, H Benaoum, C Wang - The Journal of Physical …, 2022 - ACS Publications
The Butler–Volmer (BV) equation links the current flux crossing an electrochemical interface
to the electric potential drop across it with the assumption of Arrhenius kinetics and the …

Elements of Transition-State Theory in Relation to the Thermal Dissociation of Selected Solid Compounds.

A Mianowski, T Radko, R Bigda - Energies (19961073), 2024 - search.ebscohost.com
An analysis was carried out on the thermal dissociation of selected inorganic salts according
to Transition-State Theory (TST). For this purpose, two possibilities were compared in the …

Two new predictors combined with quantum chemical parameters for the selection of oxidants and degradation of organic contaminants: A QSAR modeling study

Z Cheng, Q Chen, FW Pontius, X Gao, Y Tan, Y Ma… - Chemosphere, 2020 - Elsevier
Oxidation is an attractive treatment method to effectively remove organic contaminants in
water. In this study, degradation of 30 organic compounds in different oxidation systems was …

Kramers escape rate in overdamped systems with the power-law distribution

Y Zhou, J Du - Physica A: Statistical Mechanics and its Applications, 2014 - Elsevier
Kramers escape rate in the overdamped systems is restudied for the power-law distribution.
By using the mean first passage time, we derive the escape rate with the power-law …

[HTML][HTML] Isokinetic and compensation temperature in the analysis of thermal dissociation of the solid phase under dynamic conditions

A Mianowski, T Radko, R Bigda - Energies, 2023 - mdpi.com
Sets of Arrhenius parameters, determined according to known different equations for
dynamic conditions, in the vast majority form the Kinetic Compensation Effect (KCE) …

The collision theory reaction rate coefficient for power-law distributions

C Yin, J Du - Physica A: Statistical Mechanics and its Applications, 2014 - Elsevier
The collision theory for power-law distributions and the generalized reaction rate coefficient
are studied when reactions take place in nonequilibrium systems with power-law …

A probabilistic rate theory connecting kinetics to thermodynamics

D Michel - Physica A: Statistical Mechanics and its Applications, 2018 - Elsevier
Kinetics and thermodynamics are largely disconnected in current theories because
Arrhenius activation energies (E a) have strictly no influence on equilibrium distributions. A …

The rate coefficients of unimolecular reactions in the systems with power-law distributions

C Yin, R Guo, J Du - Physica A: Statistical Mechanics and its Applications, 2014 - Elsevier
The rate coefficient formulae of unimolecular reactions are generalized to the systems with
the power-law distributions based on nonextensive statistics, and the power-law rate …