Two−phase equation of state and free−energy model for dynamic phase change in materials

1975 ◽  
Vol 46 (4) ◽  
pp. 1618-1624 ◽  
Author(s):  
Minao Kamegai
Keyword(s):  
Free Energy ◽  
Equation Of State ◽  
Phase Change ◽  
Energy Model ◽  
Two Phase ◽  
Phase Equation ◽  
Dynamic Phase ◽  
Free Energy Model

Lattice Boltzmann study of two-phase hydrocarbon fluids based on Peng–Robinson free energy model

2018 ◽  
Vol 29 (11) ◽  
pp. 1850107
Author(s):  
Xuguang Yang ◽  
Lei Wang
Keyword(s):  
Free Energy ◽  
Lattice Boltzmann ◽  
Chemical Potential ◽  
Laboratory Data ◽  
Type Equation ◽  
Energy Model ◽  
Three Dimensions ◽  
Equilibrium Distribution Function ◽  
Two Phase ◽  
Free Energy Model

In this paper, a lattice Boltzmann (LB) model is presented to study the two-phase hydrocarbon fluid systems. Based on the Peng–Robinson (P–R) free energy model, a Cahn–Hilliard type equation is derived to describe the interfacial properties. In the corresponding LB method, the gradient contribution of chemical potential is treated as source term, while the homogeneous part is put in the equilibrium distribution function, which guarantees its scale order in the Chapman–Enskog analysis. In the numerical experiments, the realistic hydrocarbon components of propane are numerically studied by the presented LB model in three dimensions. The numerical results show that the predicted surface tension and capillary pressure are in good agreement with laboratory data.

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

A Two-Dimensional Free Energy Model for Single Crystalline Ferroelectrics

2005 ◽  
Vol 881 ◽  
Author(s):  
Sang-Joo Kim ◽  
Stefan Seelecke ◽  
Brian L. Ball ◽  
Ralph C. Smith ◽  
Chang-Hoan Lee
Keyword(s):  
Free Energy ◽  
Evolution Equations ◽  
Saddle Points ◽  
Ferroelectric Materials ◽  
Energy Model ◽  
Two Dimensions ◽  
Two Dimensional ◽  
Energy Potential ◽  
Single Crystalline ◽  
Free Energy Model

AbstractThe one-dimensional free energy model for ferroelectric materials developed in [1-3] is general-ized to two dimensions. The proposed two-dimensional energy potential consists of four energy wells corresponding to four variants of the material, four saddle points representing the barriers for 900 switching processes, and a local energy maximum across which 1800-switching processes take place. The free energy potential is combined with the evolution equations based on the theory of thermally activated processes. The prediction of the model is compared with the recent measurements on a Ba- TiO3 single crystalline ferroelectric in [4]. The responses of the model at various loading frequencies are calculated and the kinetics of 900 and 1800 switching processes are discussed.

scholarly journals Two-phase equation of state for lithium fluoride

2019 ◽  
Vol 150 (7) ◽  
pp. 074506 ◽  
Author(s):  
Philip C. Myint ◽  
Eric L. Shi ◽  
Sebastien Hamel ◽  
Hyunchae Cynn ◽  
Zsolt Jenei ◽  
...  
Keyword(s):  
Equation Of State ◽  
Lithium Fluoride ◽  
Two Phase ◽  
Phase Equation
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