A Kinetic Model of Precipitate Evolution

1995 ◽  
Vol 398 ◽  
Author(s):  
C. Lane Rohrer ◽  
M. D. Asta ◽  
S. M. Foiles ◽  
R. W. Hyland
Keyword(s):  
Point Defects ◽  
Reaction Rate ◽  
Al Alloys ◽  
Computational Method ◽  
Rate Theory ◽  
Homogeneous Precipitation ◽  
Temperature Dependent ◽  
Reaction Rate Theory ◽  
Chemical Reaction Rate ◽  
Kinetics Of

ABSTRACTChemical reaction rate theory is used to model the kinetics of precipitation reactions in Al alloys, including the effects of continuous cooling and thermally generated point defects. The computational method models the processes of nucleation, growth, and coarsening within a single framework. Calculated time and temperature dependent precipitate number densities and sizes during the homogeneous precipitation of the A13Sc phase in an Al-.11 at% Sc alloy are shown to compare favorably with experimental observations.

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>

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>

A Reaction-Rate Treatment of the Extrapolation Methods in Creep Testing

1969 ◽  
Vol 91 (1) ◽  
pp. 59-62 ◽  
Author(s):  
M. Grounes
Keyword(s):  
Creep Rate ◽  
Chemical Reaction ◽  
Reaction Rate ◽  
Generalized Equation ◽  
Rate Theory ◽  
Extrapolation Methods ◽  
Time To Rupture ◽  
Reaction Rate Theory ◽  
Phenomenological Equations ◽  
Chemical Reaction Rate

Various phenomenological equations for the dependence of the time-to-rupture, etc., on temperature and stress have been related to a generalized equation based on chemical reaction-rate theory. In the derivation of these equations the assumption, which has been used and criticized in earlier work, that the time-to-rupture is inversely proportional to the creep rate and thus that the ductility is constant, is not needed.

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>

Computer Simulation of Defect Properties and Processes at High Temperature

1985 ◽  
Vol 60 ◽  
Author(s):  
J. H. Harding
Keyword(s):  
Computer Simulation ◽  
High Temperature ◽  
Point Defects ◽  
Reaction Rate ◽  
Rate Theory ◽  
Reaction Rate Theory ◽  
Lattice Calculations ◽  
And Migration ◽  
Static Lattice

AbstractWe show how the entropies of formation and migration of point defects may be calculated accurately. The approximations inherent within static lattice calculations are assessed, in particular the Vineyard reaction rate theory.

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>

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