Y. J. Lü

Acoustic method for levitation of small living animals

Ultrasonic levitation of some small living animals such as ant, ladybug, and young fish has been achieved with a single-axis acoustic levitator. The vitality of ant and ladybug is not evidently influenced during the acoustic levitation, whereas that of the young fish is reduced because of the inadequacy of water supply. Numerical analysis shows that the sound pressures on the ladybug’s surface almost reach the incident pressure amplitude p0 due to sound scattering. It is estimated that 99.98% of the acoustic energy is reflected away from the ladybug. The acoustic radiation pressure pa on the ladybug’s surface is only 1%–3% of p0, which plays a compression role on the central region and a suction role on the peripheral region.Ultrasonic levitation of some small living animals such as ant, ladybug, and young fish has been achieved with a single-axis acoustic levitator. The vitality of ant and ladybug is not evidently influenced during the acoustic levitation, whereas that of the young fish is reduced because of the inadequacy of water supply. Numerical analysis shows that the sound pressures on the ladybug’s surface almost reach the incident pressure amplitude p0 due to sound scattering. It is estimated that 99.98% of the acoustic energy is reflected away from the ladybug. The acoustic radiation pressure pa on the ladybug’s surface is only 1%–3% of p0, which plays a compression role on the central region and a suction role on the peripheral region.

Second inflection point of water surface tension

The classical molecular dynamics method is applied to simulate the surface tension of water over the wide temperature range from 193to398K. The results show that the temperature dependence of surface tension obviously increases in supercooled region, and there exists a second inflection point in the surface tension-temperature curve at about 303K similar to the first one at 525K, which confirms the conjecture based on the experimental measurements. When the temperature approaches 180K, the simulated surface tension displays a sharp rise like the anomalies of some bulk thermodynamic properties.

Size Effect on Nucleation Rate for Homogeneous Crystallization of Nanoscale Water Film

The nucleation rate from classical nucleation theory is independent of sample size. In the past decades, several experimental and theoretical studies argued that the homogeneous nucleation rate of ice in supercooled droplets increases when the drop size is decreased. In this paper, we investigate the nucleation of ice in nanoscale water films using molecular dynamics simulations. We found that the nucleation rate of ice actually decreases when the film thickness decreases in the nanoscale regime. A theoretical model is presented to interpret the mechanism of nucleation rate decrease, which agrees well with the simulation results. The model divides films into the near-surface and the middle regions that are characterized by relatively low and high nucleation rates, respectively. The middle region dominates the nucleation process of films, whereas its effect is continuously weakened when increasing volume fraction of the near-surface region by decreasing the film size, leading to a decrease of the total nucleation rate. The structural and thermodynamic analyses indicate that the high stress induced by the surface layering slows down the diffusion and increases the nucleation barrier in the near-surface region, which is responsible for the low nucleation rate and eventually the decrease of the total nucleation rate.

A molecular dynamics examination of the relationship between self-diffusion and viscosity in liquid metals.

The self-diffusion coefficients D and the viscosities η of elemental Ni, Cu, and Ni-Si alloys have been calculated over a wide temperature range by molecular dynamics simulations. For elemental Ni and Cu, Arrhenius-law variations of D and η with temperature dominate. The temperature dependence of Dη can be approximated by a linear relation, whereas the Stokes-Einstein relation is violated. The calculations of D and η are extended to the regions close to the crystallization of Ni(95)Si(5), Ni(90)Si(10), and the glass transitions of Ni(80)Si(20) and Ni(75)Si(25). The results show that both D and η strongly deviate from the Arrhenius law in the vicinity of phase transitions, exhibiting a power-law divergence. We find a decoupling of diffusion and viscous flow just above the crystallization of Ni(95)Si(5) and Ni(90)Si(10). For the two glass-forming alloys, Ni(80)Si(20) and Ni(75)Si(25), the relation Dη = const is obeyed as the glass transition is approached, indicating a dynamic coupling as predicted by the mode-coupling theory. This coupling is enhanced with increasing Si composition and at 25%, Si spans a wide temperature range through the melting point. The decoupling is found to be related to the distribution of local ordered structure in the melts. The power-law governing the growth of solid-like clusters prior to crystallization creates a dynamic heterogeneity responsible for decoupling.

Crystallisation of ice in charged Pt nanochannel

Using molecular dynamics simulations, we examine the crystallisation process of the extended simple point charge model (SPC/E) water confined in a charged Pt nanochannel. The presence of the external electric field enhances the surface layering of water and promotes the super-cooled water to crystallise into Ic ice within tens of nanoseconds. Ic ice is found to nucleate from the interior of the water lamina, and the Pt(111) surfaces do not show a remarkable promotion of Ic ice nucleation. Structural analysis reveals that a two-dimensional hydrogen-bond network is built among the water molecules absorbed on the charged Pt surfaces, which influences the bonding of the molecules between the first and the second layers, and disturbs the formation of tetrahedral structures that match Ic ice, finally resulting in the nucleation-free near the walls. Such arrangements of water molecules remain in the subsequent growth of Ic ice and cause the slowdown of growth velocity while approaching surfaces.

Interdiffusion in liquid Al–Cu and Ni–Cu alloys

The interdiffusion processes in liquid Al-Cu and Ni-Cu alloys are studied by using molecular dynamics simulation method. The Maxwell-Stefan (MS) diffusivities are calculated over a wide composition range with both the Green-Kubo method and the Darken relation. Comparisons show that the Darken relation predicts well the MS diffusivity for Ni-Cu alloy, while overestimates the value for Al-Cu alloy, especially in the medium concentration region. Based on the calculated MS diffusivities and the activities of the alloys, the Fickian interdiffusivities are predicted. The results show strong dependences on the compositions of the alloys. In addition, the Fickian interdiffusivities of Al(60)Cu(40) and Ni(50)Cu(50) melts as a function of undercooling are estimated, which is proved to be beneficial in improving the quantitative predictions of dendrite growth velocity in solidification.

Supercooling of aqueous NaCl and KCl solutions under acoustic levitation

The supercooling capability of aqueous NaCl and KCl solutions is investigated at containerless state by using acoustic levitation method. The supercooling of water is obviously enhanced by the alkali metal ions and increases linearly with the augmentation of concentrations. Furthermore, the supercooling depends on the nature of ions and is 2-3 K larger for NaCl solution than that for KCl solution in the present concentration range: Molecular dynamics simulations are performed to reveal the intrinsic correlation between supercoolability and microstructure. The translational and orientational order parameters are applied to quantitatively demonstrate the effect of ionic concentration on the hydrogen-bond network and ice melting point. The disrupted hydrogen-bond structure determines essentially the concentration dependence of supercooling. On the other hand, the introduced acoustic pressure suppresses the increase of supercooling by promoting the growth and coalescence of microbubbles, the effective nucleation catalysts, in water. However, the dissolved ions can weaken this effect, and moreover the degree varies with the ion type. This results in the different supercoolability for NaCl and KCl solutions under the acoustic levitation conditions.

Crystal growth velocity in deeply undercooled Ni–Si alloys

The crystal growth velocity of Ni95Si5 and Ni90Si10 alloys as a function of undercooling is investigated using molecular dynamics simulations. The modified imbedded atom method potential yields the equilibrium liquidus temperatures T L ≈ 1505 and 1387 K for Ni95Si5 and Ni90Si10 alloys, respectively. From the liquidus temperatures down to the deeply undercooled region, the crystal growth velocities of both the alloys rise to the maximum with increasing undercooling and then drop slowly, whereas the athermal growth process presented in elemental Ni is not observed in Ni–Si alloys. Instead, the undercooling dependence of the growth velocity can be well-described by the diffusion-limited model, furthermore, the activation energy associated with the diffusion from melt to interface increases as the concentration increases from 5 to 10 at.% Si, resulting in the remarkable decrease of growth velocity.

Multiple-lobed bifurcation of rotating liquid drops levitated by ultrasound

It is previously predicted that the equilibrium shape of a rotating liquid drop evolves from the axisymmetric to the two-, three-, and four-lobed morphologies as the angular velocity increases. Although the two- and three-lobed shape bifurcations have been observed in experiments, the four-lobed equilibrium shape is scarcely reported. Here, we investigate the multiple-lobed shape bifurcations of rotating drops by using acoustic levitation, and in particular, follow the evolution of the four-lobed equilibrium shape. A new shape family of rotating drops characterized by five-lobed bifurcation is also observed, which is unexpected in the theoretical predictions. A numerical method is employed to simulate the shape evolution of acoustically levitated and rotating drops. And the results validate the existence of bifurcation point shifts among all the lobed-shape families due to the initial drop flattening induced by the acoustic radiation pressure, which plays a decisive role in the emergence of the five-lobed...

Mechanism of abnormally slow crystal growth of CuZr alloy

Crystal growth of the glass-forming CuZr alloy is shown to be abnormally slow, which suggests a new method to identify the good glass-forming alloys. The crystal growth of elemental Cu, Pd and binary NiAl, CuZr alloys is systematically studied with the aid of molecular dynamics simulations. The temperature dependence of the growth velocity indicates the different growth mechanisms between the elemental and the alloy systems. The high-speed growth featuring the elemental metals is dominated by the non-activated collision between liquid-like atoms and interface, and the low-speed growth for NiAl and CuZr is determined by the diffusion across the interface. We find that, in contrast to Cu, Pd, and NiAl, a strong stress layering arisen from the density and the local order layering forms in front of the liquid-crystal interface of CuZr alloy, which causes a slow diffusion zone. The formation of the slow diffusion zone suppresses the interface moving, resulting in much small growth velocity of CuZr alloy. We provide a direct evidence of this explanation by applying the compressive stress normal to the interface. The compression is shown to boost the stress layering in CuZr significantly, correspondingly enhancing the slow diffusion zone, and eventually slowing down the crystal growth of CuZr alloy immediately. In contrast, the growth of Cu, Pd, and NiAl is increased by the compression because the low diffusion zones in them are never well developed.