Harmonic Systems with Bulk Noises

We consider a harmonic chain in contact with thermal reservoirs at different temperatures and subject to bulk noises of different types: velocity flips or self-consistent reservoirs. While both systems have the same covariances in the non-equilibrium stationary state (NESS) the measures are very different. We study hydrodynamical scaling, large deviations, fluctuations, and long range correlations in both systems. Some of our results extend to higher dimensions.     

Non-equilibrium phase transitions in the two-temperature Ising model with Kawasaki dynamics

Phase transitions of the two-finite temperature Ising model on a square lattice are investigated by using a position space renormalization group (PSRG) transformation. Different finite temperatures, T _x ?and?T _y , and also different time-scale constants, ?? _x and ?? _y for spin exchanges in the x and y directions define the dynamics of the non-equilibrium system. The critical surface of the system is determined by RG flows as a function of these exchange parameters. The Onsager critical point (when the two temperatures are equal) and the critical temperature for the limit when the other temperature is infinite, previously studied by the Monte Carlo method, are obtained. In addition, two steady-state fixed points which correspond to the non-equilibrium phase transition are presented. These fixed points yield the different universality class properties of the non-equilibrium phase transitions.     

Non—equilibrium extrapolation method for velocity and pressure boundary conditions in the lattice Boltzmann method

In this paper, we propose a new approach to implementing boundary conditions in the lattice Boltzmann method (LBM). The basic idea is to decompose the distribution function at the boundary node into its equilibrium and non-equilibrium parts, and then to approximate the non-equilibrium part with a first-order extrapolation of the non-equilibrium part of the distribution at the neighbouring fluid node. Schemes for velocity and pressure boundary conditions are constructed based on this method. The resulting schemes are of second-order accuracy. Numerical tests show that the numerical solutions of the LBM together with the present boundary schemes are in excellent agreement with the analytical solutions. Second-order convergence is also verified from the results. It is also found that the numerical stability of the present schemes is much better than that of the original extrapolation schemes proposed by Chen et al. (1996 Phys. Fluids 8 2527).     

Level populations in plasmas RF discharges and sonic channel

An absolute intensity calibration has been made to previously reported spectrographic measurements in an extensively studied argon rf discharge downstream of the exciting coil, and sonic afterglow. This calibration allows calculation of neutral argon atom density and of individual level population. Neutral atom densities were calculated from the electron density, the electron temperature, and Saha's equation, assuming that the electron temperatures were equal to the excitation temperatures. The densities calculated by these methods were far higher than those obtained from the perfect gas law, the gas temperature, and the pressure. The observed under- population of the ground level is shown to correspond to the “terminal non-equilibrium” defined by PARK.⁽³⁾ The present data are compared with two existing experiments to show that agreement exists among seemingly inconsistent and confusing reports, provided the non-equilibrium phenomena are properly accounted for.     

Low-temperature group velocity and elasticity in CaWO4

The CRESST experiment looks for evidence of dark matter particles colliding with nuclei in CaWO₄, using cryogenic bolometers sensitive to energy deposition (～10 keV) with high accuracy. Calibration of the energy deposited in the phonon system depends upon the details of the evolution of the non-equilibrium energy in the CaWO₄ absorber. Phonon images sensitively reveal variations in angular phonon flux in a single-crystal sample and provide accurate data for the group velocity along non-symmetry directions. Our measurements, over a wide range of propagation angles, provide new and precise values for phonon group velocities and uncover significant discrepancies between the experimentally observed transport of non-equilibrium energy and that predicted using values of the low-temperature elastic constants widely cited in the literature.     

New results on gas density, velocity field, and force field of a gasdynamic laser within a supersonic nozzle

Several new results are derived upon gas density as well as upon velocity and force fields relative to a gasdynamic laser within a supersonic nozzle. Evolution equations, including the continuity equation, are employed to obtain the above results. In particular, the continuity equation is used to determine the shape of the nozzle so that its cross-sectional area is calculated as a function of distance. This function is one of the ingredients to get our results relative to gas density, velocity, and force. In addition, the time-dependent power associated with the vibrational non-equilibrium expansion in the nozzle of hot gas at high pressure is evaluated.     

First-principles calculation of elastic and thermodynamic properties of Ni2MnGa Heusler alloy

The equilibrium lattice parameter, heat capacity, thermal expansion coefficient and bulk modulus of Ni 2 MnGa Heusler alloy are successfully obtained using the first-principles plane-wave pseudopotential (PW-PP) method as well as the quasi-harmonic Debye model. We analyse the relationship between bulk modulus B and temperature T up to 800 K and obtain the relationship between bulk modulus B and pressure at different temperatures. It is found that the bulk modulus B increases monotonically with increasing pressure and decreases with increasing temperature. The pressure dependence of heat capacity C v and thermal expansion α at various temperatures are also analysed. Finally, the Debye temperature of Ni 2 MnGa is determined from the non-equilibrium Gibbs function. Our calculated results are in excellent agreement with the experimental data.     

Effect of pressure relaxation during the laser heating and electron–ion relaxation stages

The multi-phase equation of state by Bushman et al. (Sov. Tech. Rev. 5:1–44, 2008) is modified to describe states with different electron and ion temperatures and it is applied to the non-equilibrium evolution of an aluminum sample heated by a subpicosecond laser pulse. The sample evolution is described by the two-temperature model for the electron and ion temperatures, while the pressure and density are described by a simplified relaxation equation. The pressure relaxation in the heating stage reduces the binding energy and facilitates the electron-driven ablation. The model is applied to estimate the ablation depth of an Al target irradiated by a subpicosecond laser pulse. It improves the agreement with the experimental data and provides a new explanation of the ablation process.     

A simulation study of the pore size dependence of transport selectivity in cylindrical pores

The equilibrium adsorption and transport properties of mixtures of methane and carbon dioxide, modelled as spherical molecules, have been studied in cylindrical model pores with graphitic properties over a range of cylinder radii. The equilibrium isotherms exhibit packing transitions similar to those observed for single adsorbates; as a consequence, optimum separation factors are found at particular radii, depending on the fugacity (or pressure) in the system. The equations of non-equilibrium thermodynamics have been developed so as to represent the flux of each component in a Fickian form, as a coefficient multiplying the gradient of the total density. Diffusion coefficients were calculated from streaming velocity correlations and NEMD was used to obtain the ‘apparent’ viscous component. The results show that diffusion coefficients from equilibrium molecular dynamics and viscous diffusion coefficients from non-equilibrium calculations are identical within the errors of the calculation. It follows that equilibrium and dynamic separation factors have the same values over a range of pore sizes.     

Temperature dependence and asymmetry of the hypersound velocity in cyanobiphenyl liquid crystals

Measurements of the hypersound velocity have been made as a function of temperature for two principal directions in cyanobiphenyl samples. Velocity asymmetry is observed in both the nematic and smectic phases. The behaviour of the velocity in the vicinity of the phase-transition temperatures is discussed.     

Poiseuille flow of a micropolar fluid

We use non-equilibrium molecular dynamics simulations to study the flow of a micropolar fluid and to test an extended Navier-Stokes theory (ENS) for such fluids. The angular streaming velocity (which is of course missing in the classical Navier-Stokes theory) and the translational streaming velocity are found to be in good agreement with the predictions of ENS theory. Besides, owing to molecular rotation, the translational streaming velocity profile is shown to deviate from the classical parabolic profile. Finally, temperature profiles calculated using three different expressions (a kinetic translational, a kinetic rotational and a recently derived configurational expression) are found to be in excellent agreement, demonstrating that the equipartition principle still holds in this non-equilibrium system. No deviation from the classical quartic temperature profile is observed.     

Numerical simulation of the thermal non-equilibrium flow-field characteristics of a hypersonic Apollo-like vehicle

In order to investigate the relationship between the flow-field parameters outside the vehicle and the altitude, this paper takes the Atmospheric Reentry Demonstrator (ARD) with an angle of attack of -20° as the research object and adopts a two-temperature model coupled with the shear-stress transport k-ω turbulence model to focus on the variation of flow-field parameters including flow-field pressure, Mach number and temperature with the reentry altitude. It is found that the flow-field high-pressure region and low-Mach region both appear in the shock layer near the head of the ARD, while the maximum pressure of the surface appears on the windward side of the ARD's head with a toroidal distribution, and the numerical magnitude is inversely proportional to the radius of the torus. With fluid through the shoulder of the ARD flow expansion plays a dominant role, the airflow velocity increases, the Mach number of the windward side of the rear cone increases and the flow-field pressure and surface pressure rapidly decrease. When the fluid passes through the shock layer, the translational-rotation temperature will increase before the vibration-electron temperature, there is a thermal non-equilibrium effect and the two temperatures will rapidly decrease again when approaching the surface of the ARD due to the existence of temperature gradient. At the same time, both the windward side of the shoulder and the back cover of the ARD suffer from a large thermal load and require thermal protection.     

Non-equilibrium phenomena and molecular reaction dynamics: mode space,energy space and conformer space

The ability to characterise and control matter far away from equilibrium is a frontier challenge facing modern science. In this article, we sketch out a heuristic structure for thinking about the different ways in which non-equilibrium phenomena can impact molecular reaction dynamics. Our analytical schema includes three different regimes, organised according to increasing dynamical resolution: at the lowest resolution, we have conformer phase space, at an intermediate resolution, we have energy space; and at the highest resolution, we have mode space. Within each regime, we discuss practical definitions of non-equilibrium phenomena, mostly in terms of the corresponding relaxation timescales. Using this analytical framework, we discuss some recent non-equilibrium reaction dynamics studies spanning isolated small-molecule ensembles, gas-phase ensembles and solution-phase ensembles. This includes new results that provide insight into how non-equilibrium phenomena impact the solution-phase alkene–hydroboration reaction. We emphasise that interesting non-equilibrium dynamical phenomena often occur when the relaxation timescales characterising each regime are similar. In closing, we reflect on outstanding challenges and future research directions to guide our understanding of how non-equilibrium phenomena impact reaction dynamics.     

Free energy landscape from path-sampling: application to the structural transition in LJ38

We introduce a path-sampling scheme that allows equilibrium state-ensemble averages to be computed by means of a biased distribution of non-equilibrium paths. This non-equilibrium method is applied to the case of the 38-atom Lennard-Jones atomic cluster, which has a double-funnel energy landscape. We calculate the free energy profile along the Q₄ bond orientational order parameter. At high or moderate temperature the results obtained using the non-equilibrium approach are consistent with those obtained using conventional equilibrium methods, including parallel tempering and Wang-Landau Monte Carlo simulations. At lower temperatures, the non-equilibrium approach becomes more efficient in exploring the relevant inherent structures. In particular, the free energy agrees with the predictions of the harmonic superposition approximation.     

Near fields scattered by an underwater finite cylindrical baffle

In this work,acoustic vector characteristics of near fields scattered by an underwater finite cylindrical baffle are investigated theoretically and experimentally.The analytic expressions for the scattered pressure and particle velocity are derived using the elastic thin shell theory.Calculations are presented for the scattered near fields of the pressure,the particle velocity and the intensity.It is found that the pressure and the particle velocity fields near the surface of the cylindrical baffle are characterized by complex interference structure,particle velocity directions and the source bearings are not consistent.The phase difference between the pressure and the particle velocity is not zero and the intensity vector does not reflect the sound bearings.It can be noted that the distortions of the fields will make the original vector signal processing method based on the free space assumption be no longer applicable in the presence of the cylindrical baffle.These results can serve as a basis of the application for the acoustic vector sensor on board.     

非均匀加热条件下内插扭带管强化传热模拟分析

以水为工作介质,采用欧拉多相流模型和非平衡沸腾模型,当流速在0.3～0.7m·s-1范围内、工作压力为4.5MPa、热流密度为2MW·m-2时,数值模拟了内插扭带管和光管管内流动过冷沸腾传热.对比了两种管道的换热系数、气泡份额、流动速度、流场流线、固体组件温度和压降,分析了内插扭带管的综合性能.结果表明,与光管相比较,...     

Simulating thermohydrodynamics by finite difference solutions of the Boltzmann equation

The formulation of a consistent thermohydrodynamics with a discrete model of the Boltzmann equation requires the representation of the velocity moments up to the fourth order. Space-filling discrete sets of velocities with increasing accuracy were obtained using a systematic approach in accordance with a quadrature method based on prescribed abscissas (Philippi et al., Phys. Rev. E, 73 (5), n. 056702, 2006). These sets of velocities are suitable for collision-propagation schemes, where the discrete velocity and physical spaces are coupled and the Courant number is unitary. The space-filling requirement leads to sets of discrete velocities which can be large in thermal models. In this work, although the discrete sets of velocities are also obtained with a quadrature method based on prescribed abscissas, the lattices are not required to be space-filling. This leads to a reduced number of discrete velocities for the same approximation order but requires the use of an alternative numerical scheme. The use of finite difference schemes for the advection term in the continuous Boltzmann equation has shown to have some advantages with respect to the collision-propagation LBM method by freeing the Courant number from its unitary value and reducing the discretization error. In this work, a second order Runge-Kutta method was used for the simulation of the Sod's shock tube problem, the Couette flow and the Lid-driven cavity flow. Boundary conditions without velocity slip and temperature jumps were written for these discrete Boltzmann equation by splitting the velocity distribution function into an equilibrium and a non-equilibrium part. The equilibrium part was set using the local velocity and temperature at the wall and the non-equilibrium part by extrapolating the non-equilibrium moments to the wall sites.     

Non-equilibrium melting of colloidal crystals in confinement

A novel and flexible experiment is reported for investigation of the non-equilibrium melting behaviour of model crystals made from charged colloidal spheres. In a slit geometry, polycrystalline material formed in a low salt region is driven by hydrostatic pressure up an evolving gradient in salt concentration and melts at large salt concentration. Depending on particle and initial salt concentration, driving velocity and the local salt concentration, complex morphologic evolution is observed. Crystal–melt interface positions and the melting velocity are obtained quantitatively from time-resolved Bragg and polarisation microscopic measurements. A simple theoretical model predicts the interface to first advance, then for balanced drift and melting velocities to become stationary at a salt concentration larger than the equilibrium melting concentration. It also describes the relaxation of the interface to its equilibrium position in a stationary gradient after stopping the drive in different manners. The influence of the gradient strength on the resulting interface morphology and a shear-induced morphologic transition from polycrystalline to oriented single crystalline material before melting are discussed.     

Analysis of vacancies produced at non-equilibrium concentrations by interdiffusion

In this paper, we address the fundamental problem of chemical interdiffusion in binary alloys for the case where vacancies at non-equilibrium concentrations may be generated during the interdiffusion process. We take a very general phenomenological approach to interdiffusion but develop it in a new way. Both high vacancy and low vacancy concentrations are dealt with. For the commonly encountered small vacancy concentration case our strategy centres on directing the information about the driving force associated with the non-equilibrium vacancies (which is effectively not measurable) onto the velocity of inert marker(s) in the diffusion zone. Assuming access to independent knowledge of the two tracer diffusivities we derive expressions for the transport coefficient (for the case of non-equilibrium vacancies) using an analysis along Boltzmann–Matano lines. Using the random alloy model we show that in principle it is possible to measure the relative concentration of non-equilibrium vacancies produced during interdiffusion.     

Temperature sensitivity of the burning velocity of nitroglycerin-based propellants

An analysis of the temperature sensitivity of the burning velocity for nitrocellulose and a number of model nitroglycerin-based propellants was performed. The dependences of the temperature sensitivity of the burning velocity on the pressure were obtained: at initial temperatures of below −50°C the pressure dependence of this parameter was virtually absent, whereas at temperatures above −50°C, it decreases sharply with increasing pressure.