scholarly journals Skirting the transition state, a new paradigm in reaction rate theory

2006 ◽  
Vol 103 (44) ◽  
pp. 16061-16062 ◽  
Author(s):  
J. M. Bowman
Keyword(s):  
Transition State ◽  
Reaction Rate ◽  
Rate Theory ◽  
New Paradigm ◽  
Reaction Rate Theory

scholarly journals Reaction rate theory: summarising remarks

2016 ◽  
Vol 195 ◽  
pp. 699-710 ◽  
Author(s):  
David Chandler ◽  
David E. Manolopoulos
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
Reaction Rate ◽  
Rare Event ◽  
State Theory ◽  
Rate Theory ◽  
Reaction Rate Theory ◽  
Adiabatic Dynamics

This paper summarizes the contributions to the Faraday Discussion on reaction rate theory. The topics range from contemporary usage of transition state theory, including rare event sampling, to instantons and non-adiabatic dynamics.

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>

Ab Initio Computation of Thermochemistry and Kinetics in the Oxidation of Gas Phase Silicon Species

1992 ◽  
Vol 282 ◽  
Author(s):  
Michael R. Zachariah ◽  
Wing Tsang
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Energy Barrier ◽  
Reaction Rate ◽  
Rate Theory ◽  
Molecular Orbital Calculations ◽  
Activation Energy Barrier ◽  
Ab Initio Computation ◽  
Oxygen Donor ◽  
Reaction Rate Theory

ABSTRACTAb initio molecular orbital calculations coupled to RRKM reaction rate theory have been conducted on some important reactions involved in the oxidation of silane in a high-temperature/high H2O environment. The results indicate thatH2O acts as an oxygen donor to SiH2 to form H3SiOH or SiH2O. Subsequent reactions involve the formation of (HSiOOH, H2Si(OH)2,:Si(OH)2 or SiO). In turn SiO polymerizes into planar rings, without an activation energy barrier. A list of calculated thermochemical data are also presented for a number of equilibrium species.

scholarly journals A Unified Constitutive Model for Creep and Cyclic Viscoplasticity Behavior Simulation of Steels Based on the Absolute Reaction Rate Theory

2017 ◽  
Vol 2017 ◽  
pp. 1-13
Author(s):  
Huayan Chen ◽  
Xiangguo Zeng ◽  
Yang Guo ◽  
Fang Wang
Keyword(s):  
Constitutive Model ◽  
Reaction Rate ◽  
Internal State ◽  
Rate Theory ◽  
State Variables ◽  
Absolute Reaction Rate Theory ◽  
Reaction Rate Theory ◽  
Absolute Reaction Rate ◽  
The Absolute ◽  
Absolute Reaction

In this work, the viscoplasticity and creep behavior for modified 9Cr-1Mo and 316 stainless steels were investigated. Based on the absolute reaction rate theory, a unified constitutive model incorporating internal state variables was proposed to characterize the evolution of the back stress. Also, the model was implemented by the ABAQUS system with the semi-implicit stress integration. Compared to the experimental data, the results demonstrated that the proposed approach could effectively simulate the cyclic softening and hardening behavior for such structural steels.

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