Anisotropy of the solid–liquid interface properties of the Ni–Zr B33 phase from molecular dynamics simulation

Solid–liquid interface (SLI) properties of the Ni–Zr B33 phase were determined from molecular dynamics simulations. In order to perform these measurements, a new semi-empirical potential for Ni–Zr alloy was developed that well reproduces the material properties required to model SLIs in the Ni_50.0Zr_50.0 alloy. In particular, the developed potential is shown to provide that the solid phase emerging from the liquid Ni_50.0Zr_50.0 alloy is B33 (apart from a small fraction of point defects), in agreement with the experimental phase diagram. The SLI properties obtained using the developed potential exhibit an extraordinary degree of anisotropy. It is observed that anisotropies in both the interfacial free energy and mobility are an order of magnitude larger than those measured to date in any other metallic compound. Moreover, the [0 1 0] interface is shown to play a significant role in the observed anisotropy. Our data suggest that the [0 1 0] interface simultaneously corresponds to the lowest mobility, the lowest free energy and the highest stiffness of all inclinations in B33 Ni–Zr. This finding can be understood by taking into account a rather complicated crystal structure in this crystallographic direction.     

Study of solid–liquid interface in water dispersions of microcrystalline celluloses

Interaction on the solid–liquid surface in dispersions of microcrystalline cellulose (MCC) with various particle sizes has been studied by means of rheological methods. It was shown that the MCC dispersions possess shear-thinning rheological properties. An inversely proportional relationship between the average particle size of the MCC particles and the viscosity of the dispersions was discovered. This phenomenon is explained by the decrease of water mobility with increase in the specific surface of the MCC particles. Irreversible closing of the MCC pores reduces the viscosity of water dispersions. Addition of some water-soluble polymers leads to a considerable increase in viscosity due to formation of macromolecular net composed of solid particles.     

Kapitza resistance at the liquid—solid interface

Using equilibrium and non-equilibrium molecular dynamics simulations, we determine the Kapitza resistance (or thermal contact resistance) at a model liquid-solid interface. The Kapitza resistance (or the associated Kapitza length) can reach appreciable values when the liquid does not wet the solid. The analogy with the hydrodynamic slip length is discussed.     

Molecular dynamics simulations of the melting of Al–Ni nanowires

Molecular dynamics (MD) simulations were performed to investigate the influence of nickel (Ni) composition and nanowire thickness on the thermal properties of Al-x%Ni (at%) nanowires using the embedded atom model (EAM) potential. The melting of the nanowire was characterised by studying the temperature dependence of the cohesive energy and mean square displacement. The effect of the nanowire thickness on the cohesive energy, melting temperature, heat capacity as well as latent heat was studied in canonical ensemble. Moreover, the crystal stability of Al, Al-20%Ni, Al-40%Ni, Al-60%Ni, Al-80%Ni, Al₃Ni, Ni₃Al and Ni nanowires was studied at different temperatures using mean square displacement and cohesive energy.     

Molecular dynamics simulation of the vapour → liquid transition of argon and the reaction coordinate of condensation

We have investigated the n-dependences of the rate constants of absorption and emission of monomers that are attached to and detached from the cluster of n monomers, and have determined n*, the number of monomers that form the critical nucleus of the homogeneous condensation of the Lennard-Jones?Ar vapour. The dynamics was clearly separated into two regions at the critical nucleus; n* did not, however, give the unique dividing point. The observed strong dependences of both the nucleus size and the barrier height of the nucleation on the induction time of the condensation suggest that a slowly changing variable instead of the cluster size is necessary as the reaction coordinate of the nucleation. Although the slow variable is not well characterised at the present stage of the investigation, it seems to be related to the local density of the gas atoms around the liquid-like clusters. Both the slow evolution of the radial distribution function of the gas atoms around the liquid-like atoms, and the correlation between n* and the onset of the condensation indicate that Gibbs energy curves represented in n-space change significantly with the activation of the slow variable.     

Surface tension of hydrocarbon chains at the liquid–vapour interface

Molecular dynamics simulations were performed at constant temperature to obtain the surface tension of hydrocarbon chains at the liquid–vapour interface. The Ewald sum was used to calculate the dispersion forces of the Lennard–Jones potential to take into account the full interaction. The NERD and TraPPE_UA flexible force field models were used to simulate molecules from ethane to hexadecane along the coexistence curve. The simulation results for the TraPPE_UA model are in good agreement with experimental data, whereas the NERD model predicts slightly higher values.     

Influence of initial solid–liquid interface morphology on further microstructure evolution during directional solidification

Preparation of the initial solid–liquid interface on which growth is started is a very critical step in directional solidification experiments. Dedicated experiments concerning preparation of the initial solid–liquid interface morphology and its influence on further directionally solidified microstructure were performed on Cu-20 wt% Sn peritectic alloy in a Bridgman-type furnace. To verify the morphology of the initial solid–liquid interface, steady-state directional dendritic growth was interrupted by thermal stabilization ranging from 0 to 1 h prior to quenching. With thermal stabilization duration increase, the solid–liquid interface morphology degenerated from dendritic to cellular and finally to planar. To verify the influence of the initial state on further solidification microstructure, directional solidification experiments were performed at a low pulling rate of 1 μm/s with different initial solid–liquid interface morphologies. The initial state affects solute redistribution and formation of peritectic coupled growth structure in the subsequent directional solidification process.     

Molecular dynamics simulation of dielectric constant and cluster structure of liquid methanol: the role of cluster–cluster dipole correlations

A molecular dynamics simulation of liquid methanol at ambient conditions with two different three-site potential models was performed and the evaluated dielectric constant was discussed in the light of the cluster structure of the liquid. The distribution of the pair interaction energy of molecules and the cluster size distribution were calculated. An aggregation contribution to dielectric constant was defined and calculated as a function of the threshold H-bond energy using energetic criterion of H-bond. The structural information on dipole–dipole correlations of molecules incorporated in the size and structure distribution of aggregates proved to cover about 80% of the calculated dielectric constant of methanol. The other 20% should be attributed to the cluster–cluster dipole correlations.     

Modeling the liquid–gas interface using self-assembled monolayers

Stochastic classical trajectory simulations were used to study the efficiency of the energy exchange at the gas–liquid interface. Self-assembled monolayers (SAM) of long-chain functionalized molecules were used to mimic the liquid surface. Since the molecules in the monolayers are anchored by only one end, they retain some of the mobility that they have in the liquid but lose all their fluidity. The corrugation of the surface and the stiffness of the interface were tuned by varying the length of the molecules in the monolayers. The use of longer molecules leads to increased corrugation of the surface and provides additional dissipation channels that promote more efficient momentum and energy accommodation, increase the translational–rotational energy interconversion and enhance trapping. However, this “length effect” appears to saturate, as no further significant changes are observed in those properties when the monolayer's molecules's length is elongated from six to nine carbons. This saturation effect suggests that, even though monolayers can provide some of the mobility observed in liquid surfaces, they lack the energy dissipation channel provided by the fluidity of the liquid.     

Response properties at the dynamic water/dichloroethane liquid–liquid interface

ABSTRACT

We present a novel approach for calculating the static dielectric permittivity profile of a liquid–liquid interface (LLI) from molecular dynamics simulations. To obtain well-defined features, comparable to those observed at solid–liquid interfaces, we find it essential to reference to the instantaneous liquid–liquid interface rather than the more commonly used average Gibbs interface. We provide a coarse-grained approach for the practical definition of the instantaneous interface and present numerical results for the prototypical water/1,2-dichloroethane system. These results show that the parallel components of the dielectric permittivity tensor can be accurately extracted. In contrast, the perpendicular component does not converge to the correct bulk value at large distances from the LLI, highlighting a flaw in the regularly applied coarse-graining procedure.     

Dimensional dependences of the interfacial tension at a solid—liquid interface and the melting temperature of metal nanoparticles

New coordinating relationships are obtained for the dimensional dependences of melting temperature T(r) and interfacial tension ?? _SL (r) of a solid spherical nanoparticle at the boundary with its own melt. The Thomson formula for T(r) and the Tolman formula for ?? _SL (r) follow from the expressions obtained at large radii of curvature. Numerical calculations are performed for metals. Results from calculations on the dimensional dependences of the melting temperature for Pt, Au, and Al that conform fairly well with experimental data are given as examples.     

Isotopic effect in the solid–liquid phase diagram of quantum clusters

Applying the Fourier path integral formalism to the isothermal-isobaric ensemble, the solid–liquid transition for 13-atom pure Lennard–Jones clusters was characterized. The masses of the clusters were taken as the masses of hydrogen, deuterium and tritium, hence isotopic effects of quantum clusters were considered. The parallel tempering Monte Carlo algorithm was used to solve all multidimensional integral in the FPI method. The volume of the system was defined with respect to the centroids of the quantum particles and a variable constraining potential was used to restrict undesirable thermodynamic events. The maximum value of the constant pressure heat capacity at a given temperature was used to identify the melting temperature. Pressure versus temperature phase diagrams were constructed for these systems with and without the inclusion of quantum effects. A significant difference in the melting temperature was encountered for the different isotopes due to quantum contribution.     

Improved liquid－solid－gas interface deposition of nanoparticle thin films

A liquid－solid－gas interface deposition method to prepare nanoparticle thin films is presented in this paper. The nanoparticles in the part of suspension located close to the solid－liquid－gas interface grow on the substrate under the influence of interface force when the partially immersed substrate moves relatively to the suspension. By using statistical theory of the Brownian motion, growth equations for mono-component and multi-component nanoparticle thin films are obtained and some parameters for deposition process are discussed.     

Laser-induced film ejection at interfaces: Comparison of the dynamics of liquid and solid films

The ejection dynamics of nanometer-thin fluid isopropanol and solid CO₂ films are investigated. The films are deposited on a silicon substrate, which is rapidly heated by a nanosecond laser pulse (Nd:YAG, 532 nm). A small fraction of material at the interface evaporates and the film on top is ejected as an intact layer. The kinetic energies of the two different films with thicknesses between 100 nm and 1 μm give an insight into the dynamics of a flying lamella.     

Ultrasonic cavitation at liquid/solid interface in a thin Ga–In liquid layer with free surface

Cavitation in thin layer of liquid metal has potential applications in chemical reaction, soldering, extraction, and therapeutic equipment. In this work, the cavitation characteristics and acoustic pressure of a thin liquid Ga–In alloy were studied by high speed photography, numerical simulation, and bubble dynamics calculation. A self-made ultrasonic system with a TC4 sonotrode, was operated at a frequency of 20 kHz and a max output power of 1000 W during the cavitation recording experiment. The pressure field characteristic inside the thin liquid layer and its influence on the intensity, types, dimensions, and life cycles of cavitation bubbles and on the cavitation evolution process against experimental parameters were systematically studied. The results showed that acoustic pressure inside the thin liquid layer presented alternating positive and negative characteristics within 1 acoustic period (T). Cavitation bubbles nucleated and grew during the negative-pressure stage and shrank and collapsed during the positive-pressure stage. A high bubble growth speed of 16.8 m/s was obtained and evidenced by bubble dynamics calculation. The maximum absolute pressure was obtained at the bottom of the thin liquid layer and resulted in the strongest cavitation. Cavitation was divided into violent and weak stages. The violent cavitation stage lasted several hundreds of acoustic periods and had higher bubble intensity than the weak cavitation stage. Cavitation cloud preferentially appeared during the violent cavitation stage and had a life of several acoustic periods. Tiny cavitation bubbles with life cycles shorter than 1 T dominated the cavitation field. High cavitation intensities were observed at high ultrasonication power and when Q235B alloy was used because such conditions lead to high amplitudes on the substrate and further high acoustic pressure inside the liquid.     

Laser-induced thermoelastic Leaky Lamb waves at the fluid–solid interface

A model based on the theory of fluid–structure interaction is developed to simulate the laser thermoelastic generation and propagation of Leaky Lamb waves at the water–aluminum interface. Each component of displacement, stress, and temperature are derived in transform domain by the photothermoelastic transfer matrix method. The time domain solutions are obtained by numerically inverting the transforms while the dispersion curves and attenuation curves for the leaky waves are also calculated. Then the propagation characteristics of different modes are analyzed. The model establishes a quantitative relation between the laser parameters, the material parameters, the corresponding waveforms, and the dispersion curves, which provides a useful tool for the Leaky Lamb waves applied to nondestructive evaluation.     

Prediction of the solid–liquid–liquid equilibria of linear and branched semi-crystalline poly-ethylene in solutions of diphenyl ether by Lattice Cluster Theory

ABSTRACT

Recently, Lattice Cluster Theory has been applied to predict liquid–liquid equilibria and solid–liquid equilibria of low and high molecular weight mixtures taking into account the molecular architecture and the nature of crystallinity of the respective component. Herein, an LCT-based theory is applied to calculate solid–liquid–liquid equilibrium of a polyethylene + diphenyl ether system, depending on branching and degree of crystallinity of the polymeric component. Understanding the role that branching number, branching type and degree of polymer crystallinity play in the behaviour of triple and triple critical points is focused on. Insight is given here into constitution and properties of triple and triple critical points in binary polymer solvent systems depending on the molecular architecture of both components, polymer and solvent respectively, and the semi-crystalline nature of the polymer.