scholarly journals Effective site-energy model: A thermodynamic approach applied to size-mismatched alloys

2017 ◽  
Vol 95 (22) ◽  
Author(s):  
F. Berthier ◽  
J. Creuze ◽  
B. Legrand
Keyword(s):  
Energy Model ◽  
Thermodynamic Approach ◽  
Site Energy ◽  
Effective Site

scholarly journals Order-disorder or phase-separation transition: Analysis of the Au-Pd system by the effective site energy model

2019 ◽  
Vol 99 (1) ◽  
Author(s):  
F. Berthier ◽  
J. Creuze ◽  
T. Gabard ◽  
B. Legrand ◽  
M.-C. Marinica ◽  
...  
Keyword(s):  
Phase Separation ◽  
Energy Model ◽  
Transition Analysis ◽  
Site Energy ◽  
Effective Site

scholarly journals Universality of AC conductivity: Random site-energy model with Fermi statistics

2006 ◽  
Vol 74 (16) ◽  
Author(s):  
W. F. Pasveer ◽  
P. A. Bobbert ◽  
M. A. J. Michels
Keyword(s):  
Ac Conductivity ◽  
Energy Model ◽  
Site Energy ◽  
Fermi Statistics ◽  
Random Site

Global thermodynamic approach of the molten core-concrete interaction (MCCI) and selected applications in the nuclear field

1997 ◽  
Vol 94 ◽  
pp. 849-860 ◽  
Author(s):  
PY Chevalier ◽  
E Fischer ◽  
B Cheynet ◽  
A Rivet ◽  
G Cenerino
Keyword(s):  
Thermodynamic Approach ◽  
Nuclear Field ◽  
Core Concrete

Innovative Field Screening Tools for a Reliable and Cost-effective Site Characterization

2004 ◽  
Vol 12 (2) ◽  
pp. 115-125
Author(s):  
Katrin Batereau ◽  
Martin Müller ◽  
Norbert Klaas ◽  
Baldur Barczewski
Keyword(s):  
Cost Effective ◽  
Site Characterization ◽  
Screening Tools ◽  
Field Screening ◽  
Effective Site

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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