Calculation of alloy solid-liquid interfacial free energies from atomic-scale simulations

2002 ◽  
Vol 66 (10) ◽  
Author(s):  
M. Asta ◽  
J. J. Hoyt ◽  
A. Karma
Keyword(s):  
Atomic Scale ◽  
Free Energies ◽  
Interfacial Free Energies ◽  
Solid Liquid

Temperature-Dependent Wettability of Water on a Nickel Surface at Pressurized Condition: A Molecular Dynamics Study

2019 ◽  
Author(s):  
Dong-Lei Zeng ◽  
Biao Feng ◽  
Jia-Wen Song ◽  
Li-Wu Fan
Keyword(s):  
Contact Angle ◽  
Hydrogen Bonds ◽  
Average Energy ◽  
Contact Angles ◽  
Nickel Surface ◽  
Free Energies ◽  
Water Droplets ◽  
Temperature Dependent ◽  
Interfacial Free Energies ◽  
Solid Liquid

Abstract Temperature-dependent wettability of water droplets on a metal surface in a pressurized environment is of great theoretical and practical significance. In this paper, molecular dynamic simulation is used to study this problem by relating the temperature-dependent apparent contact angles to the changes in solid-liquid and solid-vapor interfacial free energies and hydrogen bonds in the nano-sized water droplets with increasing the temperature. The temperature range of interest is set from 298 K to 538 K in a 20 K interval under a constant pressure of 7 MPa. The results show that the contact angle in general decreases with raising the temperature and decreasing trend can be divided into two sections with different slopes. The contact angle drops slowly when the temperature is below 458 K as a critical point. Beyond this point, the contact angle shows a much steeper decrease. The difference between solid-vapor and solid-liquid interfacial free energies is found to decrease slightly with temperature. Combining with that the surface tension drops with increasing the temperature, a decreasing trend of the contact angle is expected according to the Young’s equation. As the temperature increases, the number and average energy of the hydrogen bonds both decrease, and the hydrogen bonds tend to aggregate at the bottom of the nano-droplets.

Quantitative Evaluation of the Interfacial Free Energies at A Solid-Liquid Lamellar Eutectic Interface

1981 ◽  
Vol 12 ◽  
Author(s):  
W. F. Kaukler ◽  
J. W. Rutter
Keyword(s):  
Free Energy ◽  
Solid Phase ◽  
Interfacial Free Energy ◽  
Eutectic System ◽  
Liquid Interfaces ◽  
Free Energies ◽  
Two Phases ◽  
Interfacial Free Energies ◽  
The Individual ◽  
Solid Liquid

The solid-liquid interfacial free energies of each of the individual phases comprising the eutectic system, Carbon Tetrabromide-Hexachloroethane, were measured as a function of composition using a “grain boundary groove” technique. Thermodynamic data were combined with groove shape measurements made from high resolution optical photomicrographs of the solid-liquid interfaces to give the interfacial free energy data. An interfacial free energy balance at the eutectic trijunction was performed to obtain all the forces acting on that point. The three interphase interfacial free energies at the eutectic trijunctions as well as a solid-solid phase boundary torque were evaluated.It was found that the solid-liquid interfacial free energies of the two phases of the eutectic could be evaluated from photomicrographs of growing or stationary eutectic interfaces. In addition, it was found that for a substantial range of freezing conditions the eutectic interface shape can be predicted from a knowledge of the interfacial free energies alone.

Interactions of components and elements of the surface free energy at interfaces

1991 ◽  
Vol 56 (2) ◽  
pp. 277-295 ◽  
Author(s):  
Jan Kloubek
Keyword(s):  
Free Energy ◽  
Surface Free Energy ◽  
Polar Phase ◽  
Free Energies ◽  
Dispersion Component ◽  
Liquid Systems ◽  
Interfacial Free Energies ◽  
Total Surface Free Energy ◽  
Solid Liquid ◽  
New Hypothesis

A new hypothesis is suggested for the evaluation of the components (γd and γab) and the elements (γa and γb) of the surface free energy. The respective equations are introduced for the interactions at interfaces between a non-polar acid and non-polar base, a polar phase and non-polar acid or base, and two polar phases. The dispersion component, γd, equals the total surface free energy of non-polar phases. However, they can interact at the interface as an acid or a base through their single permanent elements γa or γb, respectively. Otherwise, induced elements γia and γib can also be effective. The surface free energy of polar phases is additively composed of the dispersion, γd, and acid-base components, γab = 2(γaγb)1/2. The proposed equation are verified using the known values of the surface and interfacial free energies for the liquid-liquid systems and they are applied to the solid-liquid interfaces. The values of the elements are determined for water, γwa = 67.7 and γwb = 10.6 mJ/m2, and for other liquids, such as glycerol, formamide, mercury, benzene, diethyl ether and trichloromethane.

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