The compound energy model for ionic solutions with applications to solid oxides

1992 ◽  
Vol 13 (5) ◽  
pp. 459-475 ◽  
Author(s):  
T. I. Barry ◽  
A. T. Dinsdale ◽  
J. A. Gisby ◽  
B. Hallstedt ◽  
M. Hillert ◽  
...  
Keyword(s):  
Energy Model ◽  
Solid Oxides ◽  
Ionic Solutions ◽  
Compound Energy Model

Some properties of the compound energy model

Calphad ◽  
1996 ◽  
Vol 20 (3) ◽  
pp. 333-341 ◽  
Author(s):  
Mats Hillert
Keyword(s):  
Energy Model ◽  
Compound Energy Model

A compound-energy model of ordering in a phase with sites of different coordination numbers

1986 ◽  
Vol 34 (3) ◽  
pp. 437-445 ◽  
Author(s):  
J.-O. Andersson ◽  
A.Fernandez Guillermet ◽  
M. Hillert ◽  
B. Jansson ◽  
B. Sundman
Keyword(s):  
Energy Model ◽  
Coordination Numbers ◽  
Compound Energy Model

THEORY OF IONIC SOLUTIONS

1984 ◽  
Vol 45 (C7) ◽  
pp. C7-97-C7-111 ◽  
Author(s):  
J. P. Hansen
Keyword(s):  
Ionic Solutions

Surface modification of inorganic solid oxides by excimer laser irradiation

1989 ◽  
Author(s):  
Kaoru Igarashi ◽  
Hideaki Saito ◽  
Tomoo Fujioka ◽  
Satoru Fujitsu ◽  
Kunihito Koumoto ◽  
...  
Keyword(s):  
Surface Modification ◽  
Laser Irradiation ◽  
Excimer Laser ◽  
Solid Oxides ◽  
Excimer Laser Irradiation

Hydrogen Atom Transfer Reaction Free Energy as a Predictor of Abiotic Nitroaromatic Reduction Rate Constants: A Comprehensive Analysis

2019 ◽  
Author(s):  
Dominic Di Toro ◽  
Kevin P. Hickey ◽  
Herbert E. Allen ◽  
Richard F. Carbonaro ◽  
Pei C. Chiu
Keyword(s):  
Free Energy ◽  
Hydrogen Atom ◽  
Hydrogen Atom Transfer ◽  
Energy Model ◽  
Second Order ◽  
Transfer Model ◽  
Atom Transfer ◽  
Order Rate ◽  
Linear Free Energy ◽  
Free Energy Model

<div>A linear free energy model is presented that predicts the second order rate constant for the abiotic reduction of nitroaromatic compounds (NACs). For this situation previously presented models use the one electron reduction potential of the NAC reaction. If such value is not available, it has been has been proposed that it could be computed directly or estimated from the electron affinity (EA). The model proposed herein uses the Gibbs free energy of the hydrogen atom transfer (HAT) as the parameter in the linear free energy model. Both models employ quantum chemical computations for the required thermodynamic parameters. The available and proposed models are compared using second order rate constants obtained from five investigations reported in the literature in which a variety of NACs were exposed to a variety of reductants. A comprehensive analysis utilizing all the NACs and reductants demonstrate that the computed hydrogen atom transfer model and the experimental one electron reduction potential model have similar root mean square errors and residual error probability distributions. In contrast, the model using the computed electron affinity has a more variable residual error distribution with a significant number of outliers. The results suggest that a linear free energy model utilizing computed hydrogen transfer reaction free energy produces a more reliable prediction of the NAC abiotic reduction second order rate constant than previously available methods. The advantages of the proposed hydrogen atom transfer model and its mechanistic implications are discussed as well.</div>

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