Free‐energy model for the inhomogeneous hard‐sphere fluid mixture: Triplet and higher‐order direct correlation functions in dense fluids

1990 ◽  
Vol 92 (11) ◽  
pp. 6818-6832 ◽  
Author(s):  
Yaakov Rosenfeld ◽  
Dominique Levesque ◽  
Jean‐Jacques Weis
Keyword(s):  
Free Energy ◽  
Correlation Functions ◽  
Hard Sphere ◽  
Higher Order ◽  
Energy Model ◽  
Fluid Mixture ◽  
Dense Fluids ◽  
Hard Sphere Fluid ◽  
Free Energy Model

On the Entropy of the Hard Sphere Fluid

1991 ◽  
Vol 46 (1-2) ◽  
pp. 27-31 ◽  
Author(s):  
Andräs Baranyai ◽  
Denis J. Evans
Keyword(s):  
Computer Simulation ◽  
Correlation Functions ◽  
Hard Sphere ◽  
Structural Information ◽  
Excess Entropy ◽  
Higher Order ◽  
Particle Correlation ◽  
Hard Sphere Fluid ◽  
Three Body ◽  
Fluid Configuration

AbstractThe expansion of the entropy into one-body, two-body, three-body, etc. contributions was applied to estimate the excess entropy of the hard sphere fluid. Configuration samples provided by computer simulation were used to determine the two-particle and three-particle correlation functions. The results show that even at intermediate densities a non-negligible part of the structural information is represented by four-body and higher order correlations.

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>

scholarly journals Affinity and Specificity of Protein U1A-RNA Complex Formation Based on an Additive Component Free Energy Model

2007 ◽  
Vol 371 (5) ◽  
pp. 1405-1419 ◽  
Author(s):  
Bethany L. Kormos ◽  
Yulia Benitex ◽  
Anne M. Baranger ◽  
David L. Beveridge
Keyword(s):  
Free Energy ◽  
Complex Formation ◽  
Energy Model ◽  
Additive Component ◽  
Free Energy Model ◽  
Rna Complex
Sign in / Sign up

Export Citation Format

Share Document