Ice Ih–Water Interfacial Free Energy of Simple Water Models with Full Electrostatic Interactions

2012 ◽  
Vol 8 (7) ◽  
pp. 2383-2390 ◽  
Author(s):  
Ruslan L. Davidchack ◽  
Richard Handel ◽  
Jamshed Anwar ◽  
Andrey V. Brukhno
Keyword(s):  
Free Energy ◽  
Electrostatic Interactions ◽  
Interfacial Free Energy ◽  
Water Models

scholarly journals Curcuminoid-Tailored Interfacial Free Energy of Hydrophobic Fibers for Enhanced Biological Properties

2021 ◽  
Author(s):  
Wevernilson F. de Deus ◽  
Bruna M. de França ◽  
Josué Sebastian B. Forero ◽  
Alessandro E. C. Granato ◽  
Henning Ulrich ◽  
...  
Keyword(s):  
Free Energy ◽  
Interfacial Free Energy ◽  
Biological Properties

Modeling the Diffusion-Controlled Growth of Needle and Plate-Shaped Precipitates

2002 ◽  
Vol 731 ◽  
Author(s):  
Z. Guo ◽  
W. Sha
Keyword(s):  
Free Energy ◽  
Transformation Strain ◽  
Interfacial Free Energy ◽  
Growth Theory ◽  
Controlled Growth ◽  
Precipitate Morphology ◽  
Interface Kinetics ◽  
Diffusion Controlled ◽  
Precipitate Growth ◽  
Strain Stress

AbstractVarious theories have been developed to describe the diffusion-controlled growth of precipitates with shapes approximating needles or plates. The most comprehensive one is due to Ivantsov, Horvay and Cahn, and Trivedi (HIT theory), where all the factors that may influence the precipitate growth, i.e. diffusion, interface kinetics and capillarity, are accounted for within one equation. However, HIT theory was developed based on assumptions that transformation strain/stress and interfacial free energy are isotropic, which are not true in most of the real systems. An improved growth theory of precipitates of needle and plate shapes was developed in the present study. A new concept, the compression ratio, was introduced to account for influences from the anisotropy of transformation strain/stress and interfacial free energy on the precipitate morphology. Experimental evidence supports such compression effect. Precipitate growth kinetics were quantified using this concept. The improved HIT theory (IHIT theory) was then applied to study the growth of Widmanstatten austenite in ferrite in Fe-C-Mn steels. The calculated results agree well with the experimental observations.

Breakthrough of Sublimation Drying by Liquid Phase Deposition

2021 ◽  
Vol 314 ◽  
pp. 172-177
Author(s):  
Yuta Sasaki ◽  
Yousuke Hanawa ◽  
Masayuki Otsuji ◽  
Naozumi Fujiwara ◽  
Masahiko Kato ◽  
...  
Keyword(s):  
Free Energy ◽  
Liquid Phase ◽  
Film Thickness ◽  
Process Parameters ◽  
Interfacial Free Energy ◽  
The Other ◽  
Liquid Phase Deposition ◽  
Drying Method ◽  
Substrate Side ◽  
Drying Technology

Damage-free drying becomes increasingly difficult with the scaling of semiconductor devices. In this work, we studied a new sublimation drying technology for 3nm node and beyond. In order to investigate the collapse factor by conventional sublimation drying, we observed the pattern with cryo-SEM and revealed that the collapse occurred when the liquid film on the substrate solidified. Based on this result, we considered that it was important to deposit a solidified film uniformly from the substrate side to suppress collapse. Two key process parameters were evaluated to achieve the uniform formation of the solidified film. One is interfacial free energy and the other is film thickness of solution just before solidification. By optimizing two key parameters, it was successfully demonstrated to suppress pattern collapse of challenging devices. In this paper, we report on a new drying method: sublimation drying by LPD (Liquid-phase deposition).

scholarly journals Prediction of GluN2B-CT1290-1310/DAPK1 Interaction by Protein–Peptide Docking and Molecular Dynamics Simulation

Molecules ◽  
2018 ◽  
Vol 23 (11) ◽  
pp. 3018 ◽  
Author(s):  
Gao Tu ◽  
Tingting Fu ◽  
Fengyuan Yang ◽  
Lixia Yao ◽  
Weiwei Xue ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Electrostatic Interactions ◽  
Binding Free Energy ◽  
Computational Simulation ◽  
Critical Role ◽  
Dynamics Simulation ◽  
Peptide Docking ◽  
C Terminus ◽  
Free Energy Decomposition

The interaction of death-associated protein kinase 1 (DAPK1) with the 2B subunit (GluN2B) C-terminus of N-methyl-D-aspartate receptor (NMDAR) plays a critical role in the pathophysiology of depression and is considered a potential target for the structure-based discovery of new antidepressants. However, the 3D structures of C-terminus residues 1290–1310 of GluN2B (GluN2B-CT1290-1310) remain elusive and the interaction between GluN2B-CT1290-1310 and DAPK1 is unknown. In this study, the mechanism of interaction between DAPK1 and GluN2B-CT1290-1310 was predicted by computational simulation methods including protein–peptide docking and molecular dynamics (MD) simulation. Based on the equilibrated MD trajectory, the total binding free energy between GluN2B-CT1290-1310 and DAPK1 was computed by the mechanics generalized born surface area (MM/GBSA) approach. The simulation results showed that hydrophobic, van der Waals, and electrostatic interactions are responsible for the binding of GluN2B-CT1290–1310/DAPK1. Moreover, through per-residue free energy decomposition and in silico alanine scanning analysis, hotspot residues between GluN2B-CT1290-1310 and DAPK1 interface were identified. In conclusion, this work predicted the binding mode and quantitatively characterized the protein–peptide interface, which will aid in the discovery of novel drugs targeting the GluN2B-CT1290-1310 and DAPK1 interface.

ADSORPTION OF BENZENE AND ETHANOL UP TO HIGH RELATIVE PRESSURES ON FINELY DIVIDED SODIUM CHLORIDE: PART I. PARTICLE SIZE EFFECTS AND THE ADSORPTION OF BENZENE: PART II. THE LOWERING OF SURFACE FREE ENERGY BY ETHANOL

1961 ◽  
Vol 39 (6) ◽  
pp. 1360-1371 ◽  
Author(s):  
R. R. Weiler ◽  
J. Beeckmans ◽  
R. McIntosh
Keyword(s):  
Free Energy ◽  
Sodium Chloride ◽  
Surface Free Energy ◽  
Convex Surface ◽  
Plane Surface ◽  
Saturated Vapor ◽  
Thick Layer ◽  
Interfacial Free Energy ◽  
Relative Pressure ◽  
Adsorption Data

Adsorption of benzene has been studied using four samples of fine sodium chloride. The range of relative pressures employed extended to 0.99. The data were employed to show that a correction to the relative pressure should be applied because of the curvature of the surface. The correction was made in the form of a reduction of the apparent relative pressure by application of the Kelvin equation, since the relative pressure over a convex surface would be less than over a plane surface. The adsorption data at high relative pressures for several samples of salt could then be represented by a common curve. It was further concluded that the thick-layer theory of adsorption due to Frenkel, Halsey, and Hill was applicable to adsorption on salt. Adsorption data for ethanol were then obtained and the reduction of surface free energy of the salt by the saturated vapor was evaluated. This figure was then combined with van Zeggeren's and Benson's value of the solid–liquid interfacial free energy for salt and ethanol to provide a provisional value of the surface free energy of sodium chloride of 227 ergs cm−2.

Interfacial Free Energy and Wettability

2014 ◽  
pp. 61-77 ◽  
Author(s):  
Toshihiro Tanaka ◽  
Joonho Lee ◽  
Piotr R. Scheller
Keyword(s):  
Free Energy ◽  
Interfacial Free Energy
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