A computational study of liquid–solid interfacial free energy (γ) for SW-Ge potential model

2018 ◽  
Vol 506 ◽  
pp. 128-134 ◽  
Author(s):  
Arvind K. Gautam ◽  
Avinash Chandra
Keyword(s):  
Free Energy ◽  
Potential Model ◽  
Computational Study ◽  
Interfacial Free Energy

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).

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.

scholarly journals Multiscale Simulation Reveals Passive Proton Transport Through SERCA on the Microsecond Timescale

2020 ◽  
Author(s):  
Chenghan Li ◽  
Zhi Yue ◽  
L. Michel Espinoza-Fonseca ◽  
Gregory A. Voth
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Sarcoplasmic Reticulum ◽  
Binding Site ◽  
Proton Transport ◽  
Computational Study ◽  
Multiscale Simulation ◽  
Proton Pumping ◽  
Reactive Molecular Dynamics ◽  
Free Energy Sampling

ABSTRACTThe sarcoplasmic reticulum Ca2+-ATPase (SERCA) transports two Ca2+ ions from the cytoplasm to the reticulum lumen at the expense of ATP hydrolysis. In addition to transporting Ca2+, SERCA facilitates bidirectional proton transport across the sarcoplasmic reticulum to maintain the charge balance of the transport sites and to balance the charge deficit generated by the exchange of Ca2+. Previous studies have shown the existence of a transient water-filled pore in SERCA that connects the Ca2+-binding sites with the lumen, but the capacity of this pathway to sustain passive proton transport has remained unknown. In this study, we used the multiscale reactive molecular dynamics (MS-RMD) method and free energy sampling to quantify the free energy profile and timescale of the proton transport across this pathway while also explicitly accounting for the dynamically coupled hydration changes of the pore. We find that proton transport from the central binding site to the lumen has a microsecond timescale, revealing a novel passive cytoplasm-to-lumen proton flow beside the well-known inverse proton countertransport occurring in active Ca2+ transport. We propose that this proton transport mechanism is operational and serves as a functional conduit for passive proton transport across the sarcoplasmic reticulum.SIGNIFICANCEMultiscale reactive molecular dynamics combined with free energy sampling was applied to study proton transport through a transient water pore connecting the Ca2+-binding site to the lumen in SERCA. This is the first computational study of this large biomolecular system that treats the hydrated excess proton and its transport through water structures and amino acids explicitly. When also correctly accounting for the hydration fluctuations of the pore, it is found that a transiently hydrated channel can transport protons on a microsecond timescale. These results quantitatively support the hypothesis of the proton intake into the sarcoplasm via SERCA, in addition to the well-known proton pumping by SERCA to the cytoplasm along with Ca2+ transport.

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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