Modeling of the Interfacial Behavior of $$\hbox {CO}_{2}$$ + $$\hbox {H}_{2}$$O and $$\hbox {H}_{2}$$S + $$\hbox {H}_{2}$$O with CPA EOS and Gradient Theory

2021 ◽  
Vol 42 (7) ◽  
Author(s):  
Fatemeh Biglar ◽  
Ariel Hernández ◽  
Shahin Khosharay
Keyword(s):  
Gradient Theory ◽  
Interfacial Behavior

scholarly journals Probing the Interfacial Behavior of Type IIIa Binary Mixtures Along the Three-Phase Line Employing Molecular Thermodynamics

Molecules ◽  
2020 ◽  
Vol 25 (7) ◽  
pp. 1499 ◽  
Author(s):  
Gerard Alonso ◽  
Gustavo Chaparro ◽  
Marcela Cartes ◽  
Erich A. Müller ◽  
Andrés Mejía
Keyword(s):  
Experimental Data ◽  
Surface Activity ◽  
Methodological Approach ◽  
Coarse Grained ◽  
Wetting Transition ◽  
Gradient Theory ◽  
Interfacial Behavior ◽  
Phase Line ◽  
Type Iiia ◽  
Three Phase

Interfacial properties such as interfacial profiles, surface activity, wetting transitions, and interfacial tensions along the three-phase line are described for a Type IIIa binary mixture. The methodological approach combines the square gradient theory coupled to the statistical associating fluid theory for Mie potentials of variable range, and coarse-grained molecular dynamics simulations using the same underlying potential. The water + n-hexane mixture at three-phase equilibrium is chosen as a benchmark test case. The results show that the use of the same molecular representation for both the theory and the simulations provides a complementary picture of the aforementioned mixture, with an excellent agreement between the molecular models and the available experimental data. Interfacial tension calculations are extended to temperatures where experimental data are not available. From these extrapolations, it is possible to infer a first order wetting transition at 347.2 K, where hexane starts to completely wet the water/vapor interface. Similarly, the upper critical end point is estimated at 486.3 K. Both results show a very good agreement to the available experimental information. The concentration profiles confirm the wetting behavior of n-hexane along with a strong positive surface activity that increases with temperature, contrasting the weak positive surface activity of water that decreases with temperature.

A Numerical Description of a Liquid-Vapor Interface Based on the Second Gradient Theory

1995 ◽  
Vol 22 (1) ◽  
pp. 1-14 ◽  
Author(s):  
Didier Jamet ◽  
Olivier Lebaigue ◽  
Jean-Marc Delhaye ◽  
N. Coutris
Keyword(s):  
Gradient Theory ◽  
Vapor Interface ◽  
Second Gradient ◽  
Liquid Vapor

scholarly journals Phase-field gradient theory

2021 ◽  
Vol 72 (2) ◽  
Author(s):  
Luis Espath ◽  
Victor Calo
Keyword(s):  
Free Energy ◽  
Field Equation ◽  
Field Gradient ◽  
Phase Field ◽  
Constitutive Relations ◽  
The Body ◽  
Second Grade ◽  
Gradient Theory ◽  
Boundary Edge ◽  
Field Equations

AbstractWe propose a phase-field theory for enriched continua. To generalize classical phase-field models, we derive the phase-field gradient theory based on balances of microforces, microtorques, and mass. We focus on materials where second gradients of the phase field describe long-range interactions. By considering a nontrivial interaction inside the body, described by a boundary-edge microtraction, we characterize the existence of a hypermicrotraction field, a central aspect of this theory. On surfaces, we define the surface microtraction and the surface-couple microtraction emerging from internal surface interactions. We explicitly account for the lack of smoothness along a curve on surfaces enclosing arbitrary parts of the domain. In these rough areas, internal-edge microtractions appear. We begin our theory by characterizing these tractions. Next, in balancing microforces and microtorques, we arrive at the field equations. Subject to thermodynamic constraints, we develop a general set of constitutive relations for a phase-field model where its free-energy density depends on second gradients of the phase field. A priori, the balance equations are general and independent of constitutive equations, where the thermodynamics constrain the constitutive relations through the free-energy imbalance. To exemplify the usefulness of our theory, we generalize two commonly used phase-field equations. We propose a ‘generalized Swift–Hohenberg equation’—a second-grade phase-field equation—and its conserved version, the ‘generalized phase-field crystal equation’—a conserved second-grade phase-field equation. Furthermore, we derive the configurational fields arising in this theory. We conclude with the presentation of a comprehensive, thermodynamically consistent set of boundary conditions.

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