Manifestation of spinodal singularities in the liquid–vapor phase transition during simulation of nanosecond vaporization of a liquid film

The recent results of molecular-dynamics simulation of nanosecond vaporization of a thin liquid film are analyzed within the continual approach. The analysis shows a significant increase in the thermal conductivity at the film temperature maximum before its explosive decomposition, which indicates the closeness of the achievable limiting overheating temperature to the spinodal.     

Influence of precursor feeding rate on vapor–liquid–solid nanowire growth

The yield of Ge nanowires (NWs) synthesized using the vapor–liquid–solid (VLS) method was discovered to be highly sensitive to the rate of precursor feeding. When other parameters were fixed, fast filling of precursors yielded nearly 100% Ge NWs with regard to the growth seeds. By contrast, slow feeding produced nearly no or very low yield of Ge NWs. The dramatic difference was attributed to a layer of Ge coating on the surface of growth seeds. The coating formed at relatively low precursor pressures as a result of the imbalance in the VLS process. The results shed new light on the VLS mechanism in general. Electronic Supplementary Material  The online version of this article () contains supplementary material, which is available to authorized users.     

Periodic surface structures on Ni–Fe film induced by a single femtosecond laser pulse with diffraction rings

This Letter reports the formation of periodic surface structures on Ni–Fe film irradiated by a single femtosecond laser pulse. A concave lens with a focus length of-150 mm is placed in front of an objective(100×, NA=0.9),which transforms the Gaussian laser field into a ring distribution by the Fresnel diffraction. Periodic ripples form on the ablation area after the irradiation of a single femtosecond laser pulse, which depends on the laser polarization and laser fluence. We propose that the ring structure of the laser field leads to a similar transient distribution of the permittivity on the sample surface, which further launches the surface plasmon polaritons. The interaction of the incident laser with surface plasmon polaritons dominates the formation of periodic surface structures.     

Density functional theory of vapor to liquid heterogeneous nucleation: Lennard–Jones fluid on solid substrate

Density functional theory has been applied to investigate the vapor to liquid heterogeneous nucleation on a flat solid surface, by invoking a model free energy density functional along with an exponential density model. The effects of supersaturation of the vapor and the strength of the solid-fluid interaction on the nucleation barrier have been investigated for Lennard–Jones fluid with 12–6 fluid–fluid and 9–3 solid–fluid interaction model. The spinodal decomposition of vapor has been observed at higher supersaturation or at higher strength of the solid–fluid interaction. The shape, density profile and the free energy of formation of droplets of any arbitrary size have been obtained in this work.     

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.     

Effect of solid-state characteristics on the critical parameters of the vapor–liquid phase transition

Database for the critical point parameters of almost all metals (including transition metals) and semiconductors is used to derive a number of empirical expressions to relate these parameters to the heat of evaporation, the normal density, and the isothermal bulk modulus of these substances in a solid state under normal conditions. The database is obtained using the thermodynamic model proposed earlier.     

Transition region width of nanowire hetero- and pn-junctions grown using vapor–liquid–solid processes

The transition region width of nanowire heterojunctions and pn-junctions grown using vapor–liquid–solid (VLS) processes has been modeled. With two constituents or dopants I and II, the achievable width or abruptness of the junctions is attributed to the residual I atom/molecule stored in the liquid droplet at the onset of introducing II to grow the junction, and the stored I atom/molecule consumption into the subsequently grown crystal layers. The model yields satisfactory quantitative fits to a set of available Si-Ge junction data. Moreover, the model provides a satisfactory explanation to the relative junction width or abruptness differences between elemental and compound semiconductor junction cases, as well as a guideline for achieving the most desirable pn-junction widths. PACS 81.07.-b; 64.75.Jk; 61.46.Km     

High repetition rate laser ablation for vapor–liquid–solid nanowire growth

A high repetition rate (500 kHz) solid state laser was used for the ablation process in a Pulsed Laser Deposition (PLD)/Vapor–Liquid–Solid (VLS) growing. A ZnO target was ablated with laser powers between 0.6 W and 1.2 W, and a variable number of pulses per train and trains frequencies. ZnO structures were grown on gold patterned and unpatterned substrates surfaces. Enhanced growth of the nanostructures could be noticed on the catalyst patterned surfaces. Better nanowire morphologies were also observed for bigger number of laser pulses per train. The enhancements are more evident for low laser powers. Based on plume expansion investigations, by using a high speed camera and a Particle-In-Cell (PIC) Monte-Carlo based simulations, the nanostructure morphology variations could be understood on the basis of the plume particles diffusion process and thin film versus VLS growing competition.     

Transition from non-fermi liquid behavior to Landau–Fermi liquid behavior induced by magnetic fields

We show that a strongly correlated Fermi system with a fermion condensate which exhibits strong deviations from Landau–Fermi liquid behavior is driven into the Landau–Fermi liquid by applying a small magnetic field B at temperature T=0. This field-induced Landau–Fermi liquid behavior provides constancy of the Kadowaki–Woods ratio. A re-entrance into the strongly correlated regime is observed if the magnetic field B decreases to zero; the effective mass M* then diverges as \(M^* \propto {1 \mathord{\left/ {\vphantom {1 {\sqrt B }}} \right. \kern-\nulldelimiterspace} {\sqrt B }}\). At finite temperatures, the strongly correlated regime is restored at some temperature \(T^* \propto \sqrt B \). This behavior is of a general form and takes place in both three-dimensional and two-dimensional strongly correlated systems. We demonstrate that the observed \({1 \mathord{\left/ {\vphantom {1 {\sqrt B }}} \right. \kern-\nulldelimiterspace} {\sqrt B }}\) divergence of the effective mass and other specific features of heavy-fermion metals are accounted for by our consideration.     

Passive synchronization of femtosecond Er- and Yb-fiber lasers by?injection locking

We demonstrated a self-starting passively synchronized Er- and Yb-fiber laser system. Synchronization was implemented by the master-slave configuration where partial output power of the Er-fiber laser was injected into the Yb-fiber laser via a 2-m-long single-mode fiber. The output pulses both were in femtosecond range, and the cavity mismatch tolerance was 160 μm, corresponding to 1267 Hz in frequency domain. The RMS (root mean square) timing jitter between these two lasers was calculated as 14.7 fs (5-kHz bandwidth) in one second.     

Death of entanglement and purity in a two qubits–field system induced by phase damping

We investigate the death of entanglement and the purity loss of a two qubits–field system in the dispersive regime with a reservoir. For an alternative entanglement measure, we calculate the negativity of the eigenvalues of a partially transposed density matrix and compare it with the mutual entropy. A new measure related to the mutual entropy, namely, the index of entropy, is proposed to measure the degree of entanglement, and this agrees well with the negativity. We found that the entanglement has a strong sensitivity to the phase damping. The asymptotic behavior of the field states, the two qubits, and the total system fall into a mixed state. We treat the phenomena of death of entanglement and purity as they arise from the effect of phase damping.     

Mechanism from particle compaction to fluidization of liquid–solid two-phase flow

A new model of particle yield stress including cohesive strength is proposed, which considers the friction and cohesive strength between particles. A calculation method for the fluidization process of liquid–solid two-phase flow in compact packing state is given, and the simulation and experimental studies of fluidization process are carried out by taking the sand–water two-phase flow in the jet dredging system as an example, and the calculation method is verified.     

Determination of the vapor–liquid transition of square-well particles using a novel generalized-canonical-ensemble-based method

The square-well(SW) potential is one of the simplest pair potential models and its phase behavior has been clearly revealed, therefore it has become a benchmark for checking new theories or numerical methods. We introduce the generalized canonical ensemble(GCE) into the isobaric replica exchange Monte Carlo(REMC) algorithm to form a novel isobaric GCE-REMC method, and apply it to the study of vapor–liquid transition of SW particles. It is validated that this method can reproduce the vapor–liquid diagram of SW particles by comparing the estimated vapor–liquid binodals and the critical point with those from the literature. The notable advantage of this method is that the unstable vapor–liquid coexisting states,which cannot be detected using conventional sampling techniques, are accessed with a high sampling efficiency. Besides,the isobaric GCE-REMC method can visit all the possible states, including stable, metastable or unstable states during the phase transition over a wide pressure range, providing an effective pathway to understand complex phase transitions during the nucleation or crystallization process in physical or biological systems.     

Absorption of ultrashort intense lasers in laser–solid interactions

With the advent of ultrashort high intensity laser pulses,laser absorption during the laser–solid interactions has received significant attention over the last two decades since it is related to a variety of applications of high intensity lasers,including the hot electron production for fast ignition of fusion targets,table-top bright X-ray and gamma-ray sources,ion acceleration,compact neutron sources,and generally the creation of high energy density matters.Normally,some absorption mechanisms found for nanosecond long laser pulses also appear for ultrashort laser pulses.The peculiar aspects with ultrashort laser pulses are that their absorption depends significantly on the preplasma condition and the initial target structures.Meanwhile,relativistic nonlinearity and ponderomotive force associated with the laser pulses lead to new mechanisms or phenomena,which are usually not found with nanosecond long pulses.In this paper,we present an overview of the recent progress on the major absorption mechanisms in intense laser–solid interactions,where emphasis is paid to our related theory and simulation studies.     

Multifilamentation of femtosecond laser pulses induced by?small-scale air turbulence

We report on experimental and numerical investigations of femtosecond pulse propagation locally disturbed by the turbulent flow field of a hot-air blower. The experiments show that turbulence may shorten the collapse/filamentation distance and induce the onset of multiple filaments. This is supported by numerical simulations indicating that the high spatial frequency part of the turbulence spectrum plays a significant role.     

Numerical simulation of ultrasonic enhancement on mass transfer in liquid–solid reaction by a new computational model

Mass transfer coefficient is an important parameter in the process of mass transfer. It can reflect the degree of enhancement of mass transfer process in liquid–solid reaction and in non-reactive systems like dissolution and leaching, and further verify the issues by experiments in the reaction process. In the present paper, a new computational model quantitatively solving ultrasonic enhancement on mass transfer coefficient in liquid–solid reaction is established, and the mass transfer coefficient on silicon surface with a transducer at frequencies of 40 kHz, 60 kHz, 80 kHz and 100 kHz has been numerically simulated. The simulation results indicate that mass transfer coefficient increases with the increasing of ultrasound power, and the maximum value of mass transfer coefficient is 1.467 × 10⁻⁴ m/s at 60 kHz and the minimum is 1.310 × 10⁻⁴ m/s at 80 kHz in the condition when ultrasound power is 50 W (the mass transfer coefficient is 2.384 × 10⁻⁵ m/s without ultrasound). The extrinsic factors such as temperature and transducer diameter and distance between reactor and ultrasound source also influence the mass transfer coefficient on silicon surface. Mass transfer coefficient increases with the increasing temperature, with the decreasing distance between silicon and central position, with the decreasing of transducer diameter, and with the decreasing of distance between reactor and ultrasound source at the same ultrasonic power and frequency. The simulation results indicate that the computational model can quantitatively solve the ultrasonic enhancement on mass transfer coefficient.     

Fluid–triangular solid phase transitions in a system of two-dimensional nematic quadrupoles

Density functional theory of freezing is used to study the phase transitions in a system of spherical colloidal particles dispersed in nematic host confined to two dimensions. We have considered both the one-component and two-component systems of the colloidal dispersions. Particles are assumed to interact via director distortion-mediated purely repulsive potential which scales as the fifth power of the inverse interparticle separation. The pair correlation functions needed as input information in the density functional theory are calculated by solving Roger–Young integral equation theory. In one-component system, a triangular crystalline phase is found to be stable. On the other hand, considering the freezing of the fluid phase of the binary mixture into a substitutionally disordered triangular solid, the temperature–composition phase diagram is found to have spindle shape for the ratio of quadrupole moment of the particles of the components being 0.9 and 0.8. The phase diagram changes to an azeotrope at a ratio 0.7. The results are verifiable in real-space experiments on nematic quadrupoles confined to a two-dimensional plane.     

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.     

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.     

Spontaneous translation of nanodroplet over a heterogeneous surface due to thermal cycles: role of solid–liquid interfacial fluctuations

ABSTRACT

We study the molecular-scale features of the solid surface that result in the spontaneous motion of a nanodroplet due to the periodic variation of temperature. We first employ a thermodynamic model to predict the variation of solid–fluid interfacial properties that can result in the above motion. The model identifies a composite (surface couple) made of two surfaces that are characterised by a large difference between the entropic parts of the solid–liquid interfacial free energies. In order to understand the molecular-scale features of the two surfaces that may form a surface couple, we performed grand canonical Monte Carlo simulations of Lennard Jones fluid and crystalline surfaces made of Lennard Jones-like atoms. We then used the cumulant expansions of the perturbation formulas to divide the interfacial entropy into two parts: The one that is directly affected by the solid–fluid attraction (direct part), and the other (indirect part) that is indirectly affected by the solid–fluid attraction via the alteration of interfacial fluctuations. Our results indicate that two surfaces form a surface couple if the differences between their chemical natures lead to large differences in the indirect part of the interfacial entropy, while the direct part remains relatively unaffected.