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We propose a discrete lattice model of the energy of dislocations in three-dimensional crystals which properly accounts for lattice symmetry and geometry, arbitrary harmonic interatomic interactions, elastic deformations and discrete crystallographic slip on the full complement of slip systems of the crystal class. Under the assumption of diluteness, we show that the discrete energy converges, in the sense of Γ-convergence, to a line-tension energy defined on Volterra line dislocations, regarded as integral vector-valued currents supported on rectifiable curves. Remarkably, the line-tension limit is of the same form as that derived from semidiscrete models of linear elastic dislocations based on a core cutoff regularization. In particular, the line-tension energy follows from a cell relaxation and differs from the classical ansatz, which is quadratic in the Burgers vector. [ABSTRACT FROM AUTHOR]

Wettability of mold flux on stainless steel is a very important index to reflect the possibility of slag entrapment during the continuous casting process. In this study, the wetting behavior of mold flux droplet with different size on stainless steel is investigated using sessile drop method. Results show that the contact angle at 1573 K increases from 64.62 ± 0.25°, 62.56 ± 0.2° to 61.46 ± 0.2° and 60.56 ± 0.2°, with the size of the original flux sample increasing from 3, 4 to 5 and 6 mm. No chemical reaction occurs at the interface between mold flux and steel substrate via the thermodynamic calculation and microstructure analyses. Furthermore, the line tension of flux droplet/stainless steel/Ar‐5%H2 system ranges from 160.55 to 125.19 mN m−1 at the temperature range of 1473–1573 K. It is due to the positive line tension (line energy) which decreases the wettability of flux droplet on steel substrate and results in an increase of contact angle when the droplet size reduces. [ABSTRACT FROM AUTHOR]

Molecular dynamics simulations for calculation of the contact angle of surface nanodroplets and solid–liquid surface tension γ sl of linear triocontane (C 30 , left image) and four of its branched isomers (centre image is for 2,6,13,17, tetrapropyloctadecane (C 18 (C 3) 4)) are used to calculate line tension τ. The results reveal (left plots) that γ sl and line tension τ depend on surface oleophilicity/oleophobicity and molecular degree of branching (DB*). [Display omitted] • Developed a novel MD calculation method of surface nanodroplet line tension (τ). • Calculated Solid-liquid surface tension γ sl of linear and branched liquid alkanes, showed deviation from Young equation. • γ sl and τ signs depend on surface wettability, and their magnitude reduce with increased branching. • On the oleophilic surface, positive line tensions in the order of 10-10 for all alkanes. • On the oleophobic surface, τ is two orders of magnitude lower for branched alkanes. Surface nanodroplets have important technological applications. Previous experiments and simulations have shown that their contact angle deviates from Young's equation. A modified version of Young's equation considering the three-phase line tension (τ) has been widely used in literature, and a wide range of values for τ are reported. We have recently shown that molecular branching affects the liquid–vapour surface tension γ lv of liquid alkanes. Therefore, the wetting behaviour of surface nanodroplets should be affected by molecular branching. This study conducted molecular dynamics (MD) simulations to gain insight into the wetting behaviour of linear and branched alkane nanodroplets on oleophilic and oleophobic surfaces. We aim to examine the Young equation's validity and branching's effect on fundamental properties, including solid–liquid surface tension γ sl and line tension τ. The simulations were performed on a linear alkane, triacontane (C 30 H 62), as well as four of its branched isomers: 2,6,13,17-tetrapropyloctadecane,2,6,9,10,13,17-hexaethyloctadecane, 2,5,7,8,11,12,15-heptaethylhexadecane and 2,3,6,7,10,11-hexapropyldodecane. Nanodroplets with a diameter of approximately 15 nm were released onto the surfaces, and their contact angles were measured. Additionally, using a novel approach, the solid–liquid surface tension (γ sl), the validity of Young's equation and line tension for all alkane and surface combinations are determined. It was discovered that the calculated γ sl , deviated from the theoretical γ sl , Young predicted from Young's equation for all alkanes on oleophilic surfaces. However, this deviation was minimal for branched alkanes on the oleophobic surfaces but more significant for the linear alkane. The findings indicated that γ sl < 0 for oleophilic surfaces and γ sl > 0 for oleophobic surfaces. Moreover, it was observed that | γ sl | was lower for branched molecules and decreased as branching increased. Line tension values were then determined through a novel method, showing τ was positive for oleophilic surfaces ranging from 1.30 × 10-10 to 6.27 × 10-11N. On an oleophobic surface, linear alkane shows a negative line tension of −1.15 × 10-10N and branched alkanes up to two orders of magnitude lower values ranging from −2.09 × 10-12 to 2.43 × 10-11N. Line tension values between −1.15 × 10-10 and + 1.1 × 10-10N are calculated for various linear alkane and surface combinations. These findings show the dependence of line tension on the contact angle and branching, demonstrating that for linear alkanes, τ is significant, whereas, for branched alkanes, line tension is smaller or negligible for large contact angles. [ABSTRACT FROM AUTHOR]

The aim of this study was to investigate whether it is possible to prevent oolemma lysis after Piezo-assisted intracytoplasmic sperm injection (Piezo-ICSI) caused by abnormal membrane rupture. A total of 489 mature oocytes were obtained from 85 patients who underwent Piezo-ICSI in an infertility clinic. Inseminated oocytes were classified into the following two groups: normal rupture and abnormal rupture, and a portion of abnormally ruptured oocytes was randomly exposed to 7% PVP solution. Normal fertilization rate, degeneration rate, proportion of high-quality embryos on day 3, blastocyst formation, and morphologically high-quality blastocysts were compared. Abnormal rupture was defined as cytoplasmic membrane rupture before piezo pulse driving. Among the abnormal rupture groups, the normal fertilization and degeneration rates were compared between the high-stretched (ruptured at ≥ 50% during oocyte membrane stretching) and low-stretched (< 50% position) oocytes. The degeneration rate was significantly higher in abnormally ruptured oocytes than in normally ruptures oocytes (14.3% vs 1.3%, p < 0.001), and there was no significant difference in embryonic development after fertilization. PVP treatment immediately after oolemma rupture significantly decreased the degeneration rate (6.0% vs 19.7%, p = 0.031) and increased the normal fertilization rate. Similarly, there were no significant differences in the developmental potential. Furthermore, pregnancy outcome data showed no significant differences in pregnancy and live birth rates. The degeneration rate was reduced by treating low-stretched oocytes with PVP. Exposure to polyvinylpyrrolidone (PVP) immediately after abnormal membrane rupture represents an effective strategy to prevent oocyte degeneration. This is the first study to propose a strategy for the prevention of oocyte degeneration in Piezo-ICSI. These findings are expected to reduce the oocyte degeneration rate and increase normal fertilization rate as well as assist patients who can only acquire oocytes with weak plasma membranes. [ABSTRACT FROM AUTHOR]

There exist many ways to calculate the contact angle of a sessile droplet on a planar surface on the basis of molecular modeling data, and the result may depend on the chosen approach. This paper presents molecular dynamics simulations of argon and water sessile droplets on simple model and more complex atomistic substrates. Several approaches for calculating contact angles are described. These approaches are based on an analysis of instantaneous droplet's configurations and averaged density profiles. The latter are analyzed using density cutoffs and the Sobel filters. Parameters of the interaction between the planar surface and the fluid are being tuned in order to consider model lyophilic and lyophobic substrates. Dependences of the contact angle on the strength of interaction between the fluid and the substrate and on the droplet size are obtained. The apparent line tensions for the observed sessile droplets are evaluated. • Contact angles of argon and water sessile droplets on planar surfaces are calculated. • Dependences of contact angle on temperature and droplet size are obtained. • Four different approaches for contact angle calculation are implemented. • The obtained contact angle value may depend on the way of its calculation. • Sign of the apparent line tension is different for argon and water sessile droplets. [Display omitted] [ABSTRACT FROM AUTHOR]

Heterogeneous condensation of water vapor on particles is widely used in the fields of atmospheric cloud physics and industrial particulate abatement. Particles surface wettability plays a fundamental role in water vapor condensation, but a microscopic insight of the impact of particles surface wettability on vapor condensation is lacked. Therefore, the Environmental Scanning Electron Microscope (ESEM) is adopted to directly visualize vapor condensation on particles with different surface wettability at a microscopic scale. Firstly heterogeneous condensation of water vapor on the hydrophilic and hydrophobic particles is obtained by the ESEM. The results show that when water vapor condenses on the hydrophilic particles, a spherical cap-shaped embryo first appears and subsequently develops into a spherical droplet to finally wrap the single particle. While on the hydrophobic particles, a spherical cap-shaped embryo will first appear and continue to grow into a spherical droplet to finally detach from the particle. Then the wetting coefficient is introduced to characterize the wetting degree of the droplet on the particle. The wetting coefficient will increase with the decrease of the contact angle, so the wettability of water vapor on the hydrophilic particles is better than that on the hydrophobic particles. Meanwhile based on classical nucleation theory, the geometrical factor and the critical supersaturation will decrease when the contact angle decreases, making it easier for water vapor to condense on the hydrophilic particles. Finally the line tension is investigated to explain the condensation mechanism. On the hydrophilic particles, when the droplet has crossed the equatorial line of the particle, the positive line tension promotes the spreading movement of the droplet over the particle to form a wrapped spherical droplet. Therefore, there is a transition from a spherical cap-shaped embryo before crossing the equatorial line of the particle to a wrapped spherical droplet after crossing the equatorial line. While on the hydrophobic particles, the negative line tension suppresses the spreading movement of the droplet over the particle to form a detached spherical droplet. So there is a transition from a spherical cap-shaped embryo before crossing the equatorial line of the particle to a detached spherical droplet after crossing the equatorial line. • Heterogeneous condensation of water vapor on hydrophilic and hydrophobic particles is directly visualized. • A spherical cap-shaped embryo appears on the hydrophilic particle and develops into a spherical droplet to wrap the particle. • A spherical cap-shaped embryo appears on the hydrophobic particle and grows into a spherical droplet to detach from the particle. • The positive line tension promotes the spreading movement of the droplet over the hydrophilic particle. • The negative line tension suppresses the spreading movement of the droplet over the hydrophobic particle. [ABSTRACT FROM AUTHOR]