A pseudo transient nonequilibrium method for rigorous simulation of multicomponent separation columns

Nonequilibrium stage model is a significant improvement in multicomponent separation process simulation,but more equations are involved and the solution of the model equations,which relies on an adequate initial guess for convergence of the Newton method,is difficult.In this work,based on the concept of pseudo-transient continuation approach,we proposed a new pseudo-transient(PT)nonequilibrium method.The proposed method decouples the strongly coupled model equations by introducing dynamic equations for material and energy conservation,as well as transition equations.Thus,the steady-state solution of the nonequilibrium stage model can be obtained through a robust and fast integration process,and the initial guess issue in Newton method can be effectively avoided.Two simulation cases were used to demonstrate the advantages and applicability of the proposed PT nonequilibrium method.

The Application of Thermomechanical Dynamics (TMD) to the Analysis of Nonequilibrium Irreversible Motion and a Low-Temperature Stirling Engine

We applied the method of Thermomechanical Dynamics (TMD) to a low-temperature Stirling engine, and the dissipative equation of motion and time-evolving physical quantities are self-consistently calculated for the first time in this field. The thermomechanical states of the heat engine are in Nonequilibrium Irreversible States (NISs), and time-dependent thermodynamic work W(t), internal energy E(t), energy dissipation or entropy Qd(t), and temperature T(t), are precisely studied and computed in TMD. We also introduced the new formalism, Q(t)-picture of thermodynamic heat-energy flows, for consistent analyses of NISs. Thermal flows in a long-time uniform heat flow and in a short-time heat flow are numerically studied as examples. In addition to the analysis of time-dependent physical quantities, the TMD analysis suggests that the concept of force and acceleration in Newtonian mechanics should be modified. The acceleration is defined as a continuously differentiable function of Class C2 in Newtonian mechanics, but the thermomechanical dynamics demands piecewise continuity for acceleration and thermal force, required from physical reasons caused by frictional variations and thermal fluctuations. The acceleration has no direct physical meaning associated with force in TMD. The physical implications are fundamental for the concept of the macroscopic phenomena in NISs composed of systems in thermal and mechanical motion.

Interface of solid steel and liquid aluminum under nonequilibrium diffusion

The nonequilibrium diffusion of liquid aluminum atoms in cross direction in the innerpart of the solid steel base has been realized by using methods such as roughening steel plate surface, immersing flux on steel plate surface and short time diffusion, and the interface of solid steel and liquid aluminum under nonequilibrium diffusion in cross direction was formed by using rapid solidification. The interfacial structure was studied by means of electron probe microanalysis. The results showed that the interfacial structure of solid steel and liquid aluminum under nonequilibrium diffusion in cross direction is quite different from that of solid steel and liquid aluminum under conventional diffusion, that is, the interface of solid steel and liquid aluminum under nonequilibrium diffusion in cross direction is made up of groups of Al 13 Fe 4 teeth (which grew from the contact surface to steel base inner) at the bulges of steel plate surface and Fe Al solid solution (whose Al content is less than 3.5%) at the concaves of steel plate surface between the groups of Al 13 Fe 4 teeth.

Numerical modeling of radionuclide migration in porous media with nonequilibrium sorption

When radionuclides migrate in porous media with water serving as carrier, the mechanism of sorption and desorption is not negligible. nonequilibrium conditions exist in sorption and desorption. In this paper,a numerical model of radionuclide migration with nonequilibrium sorption was developed.The algorithm of numerical descretizing and direct substituting was adopted in coupling of the convective-dispersive equation and the nonequilibrium sorption isotherm in this model ,and this makes it easier to solve the model numerically.A quantitative analysis is made for the first time that the influence of nonequilibrium sorption, represented by the rate coefficient which shows how quickly the nonequilibrium condition in sorption and desorption reaches equilibrium on the migration of radionuclide,and results show that it affects the migration perceptibly. Finally the model was verified by using the observed data of radionuclide migration test conducted in the field, and which clarified its availability.

An implicit upwind parabolized Navier-Stokes code for chemically nonequilibrium flows

The previously developed single-sweep parabolized Navier-Stokes （SSPNS） space marching code for ideal gas flows has been extended to compute chemically nonequilibrium flows. In the code, the strongly coupled set of gas dynamics, species conservation, and turbulence equations is integrated with the implicit lower-upper symmetric GaussSeidel （LU-SGS） method in the streamwise direction in a space marching manner. The AUSMPW＋ scheme is used to calculate the inviscid fluxes in the crossflow direction, while the conventional central scheme for the viscous fluxes. The k-g two-equation turbulence model is used. The revised SSPNS code is validated by computing the Burrows-Kurkov non-premixed H2/air supersonic combustion flows, premixed H2/air hypersonic combustion flows in a three-dimensional duct with a 15° compression ramp, as well as the hypersonic laminar chemically nonequilibrium air flows around two 10° half-angle cones. The results of these calculations are in good agreement with those of experiments, NASA UPS or Prabhu＇s PNS codes. It can be concluded that the SSPNS code is highly efficient for steady supersonic/ hypersonic chemically reaction flows when there is no large streamwise separation.

Numerical Study of High-Temperature Nonequilibrium Flow around Reentry Vehicle Coupled with Thermal Radiation

Accurate aerodynamic heating prediction is of great significance to current manned space flight and deep space exploration missions.The temperature in the shock layer surrounding the reentry vehicle can reach up to 10,000 K and result in remarkable thermochemical nonequilibrium,as well as considerable radiative heat transfer.In general,high-temperature flow simulations coupled with thermal radiation require appropriate numerical schemes and physical models.In this paper,the equations governing hypersonic nonequilibrium flow,based on a three-temperature model combined with a thermal radiation solving approach,are used to investigate the radiation effects in the reentry shock layer.An axisymmetric spherical case shows that coupling the flow-field simulation with radiation has a scarce influence on the convective heating prediction,but has some impact on the radiative heating calculation.In particular,for the Apollo capsule reentry,both the absorption coefficient and incident radiation are remarkable inside the shock layer.The radiative heating maximum reaches nearly 38%of that of the convective heating making a considerable contribution to the total aerodynamic heating.These results indicate that in the hypersonic regime,in order to account for the total heating,it is necessary to simulate the high-temperature thermochemical nonequilibrium flows coupled with thermal radiation.

Hybrid Grid DSMC Method for Chemical Nonequilibrium with Rarefied Flow Heating

The influence of chemical nonequilibrium on the thermal characteristics is explored by using the 2Dhybrid grid direct simulation Monte Carlo(DSMC)parallel method.An improved molecule search algorithm is proposed,which can preserve the high efficiency of area search algorithm.This method can overcome the defects of area search algorithm,and give all information about molecules hitting surface.The heat flux calculation method for a rarefied hypersonic flow is established.In addition,the testing methods of chemical reaction probability for five species of mixed gas with limited speed chemical reactions are also selected.To validate the effectiveness of the present method,hypersonic flow around a cylinder is firstly simulated,and subsequently numerical simulations of the heat flux and flow field characteristics around the blunt body at different heights are carried out in two different cases:the thermal nonequilibrium condition and the thermochemical nonequilibrium condition.Numerical results demonstrate the validity and reliability of the proposed methods.

Nonequilibrium work equalities in isolated quantum systems

We briefly introduce the quantum Jarzynski and Bochkov-Kuzovlev equalities .in isolated quantum Hamiltonian sys- tems, including their origin, their derivations using a quantum Feynman-Kac formula, the quantum Crooks equality, the evolution equations governing the characteristic functions of the probability density functions for the quantum work, and recent experimental verifications. Some resultsare given here for the first time. We particularly emphasize the formally structural consistence between these quantum equalities and their classical counterparts, which are useful for understanding the existing equalities and pursuing new fluctuation relations in other complex quantum systems.

Nonequilibrium modeling study on plasma flow features in a low-power nitrogen/hydrogen arcjet thruster

Gasdynamic flow features in an electrothermal arcjet thruster with a mixture of 1：2 nitrogen/hydrogen as the working gas have been studied by a two-temperature numerical simulation.Seven species and 17 kinetic processes are included in the chemical kinetic model used to represent dissociation, ionization, and the corresponding recombination reactions in this nitrogen/hydrogen mixture system. Based on the gas flow characteristics inside the arcjet nozzle,a new method is introduced to define the edge of the cold boundary layer, which is more convenient to analyze the evolution and development of plasma flow in an arcjet thruster. The results show that the arcjet thruster performance is determined largely by the exchange of energy and momentum between the low-density, high-temperature arc region and the high-density, coolflow region near the nozzle wall. A significant thermal nonequilibrium is found in the cold boundary layer in the expansion portion of the nozzle. The important chemical kinetic processes determining the distribution of hydrogen and nitrogen species in different flow regions are presented. It has been shown that the reaction rate of hydrogen species ionization impacted by electrons is much higher than that of nitrogen species ionization in the center of the constrictor of the arcjet thruster. This indicates that hydrogen species is very important in the conversion of applied electric energy into thermal energy in the constrictor region of the arcjet thruster.

Thermochemical Nonequilibrium 2D Modeling of Nitrogen Inductively Coupled Plasma Flow

Two-dimensional（2D） numerical simulations of thermochemical nonequilibrium inductively coupled plasma（ICP） flows inside a 10-kW inductively coupled plasma wind tunnel（ICPWT） were carried out with nitrogen as the working gas.Compressible axisymmetric NavierStokes（N-S） equations coupled with magnetic vector potential equations were solved.A fourtemperature model including an improved electron-vibration relaxation time was used to model the internal energy exchange between electron and heavy particles.The third-order accuracy electron transport properties（3rd AETP） were applied to the simulations.A hybrid chemical kinetic model was adopted to model the chemical nonequilibrium process.The flow characteristics such as thermal nonequilibrium,inductive discharge,effects of Lorentz force were made clear through the present study.It was clarified that the thermal nonequilibrium model played an important role in properly predicting the temperature field.The prediction accuracy can be improved by applying the 3rd AETP to the simulation for this ICPWT.

Nonequilibrium Atmospheric Pressure Ar/O_2 Plasma Jet:Properties and Application to Surface Cleaning

In this study an atmospheric pressure Ar/O_2 plasma jet is generated to study the effects of applied voltage and gas flux rate to the behavior of discharge and the metal surface cleaning.The increase in applied voltage leads to increases of the root mean square（rms） current,the input power and the gas temperature.Furthermore,the optical emission spectra show that the emission intensities of metastable argon and atomic oxygen increase with increasing applied voltage.However,the increase in gas flux rate leads to a reduction of the rms current,the input power and the gas temperature.Furthermore,the emission intensities of metastable argon and atomic oxygen decrease when gas flux rate increases.Contact angles are measured to estimate the cleaning performance,and the results show that the increase of applied voltage can improve the cleaning performance.Nevertheless,the increase of gas flux rate cannot improve the cleaning performance.Contact angles are compared for different input powers and gas flux rates to search for a better understanding of the major mechanism for surface cleaning by plasma jets.

Thermodynamic Consistency and Thermomechanical Dynamics (TMD) for Nonequilibrium Irreversible Mechanism of Heat Engines

The irreversible mechanism of heat engines is studied in terms of thermodynamic consistency and thermomechanical dynamics (TMD) which is proposed for a method to study nonequilibrium irreversible thermodynamic systems. As an example, a water drinking bird (DB) known as one of the heat engines is specifically examined. The DB system suffices a rigorous experimental device for the theory of nonequilibrium irreversible thermodynamics. The DB nonlinear equation of motion proves explicitly that nonlinear differential equations with time-dependent coefficients must be classified as independent equations different from those of constant coefficients. The solutions of nonlinear differential equations with time-dependent coefficients can express emergent phenomena: nonequilibrium irreversible states. The couplings among mechanics, thermodynamics and time-evolution to nonequilibrium irreversible state are defined when the internal energy, thermodynamic work, temperature and entropy are integrated as a spontaneous thermodynamic process in the DB system. The physical meanings of the time-dependent entropy, T(t)dS(t), , internal energy, dƐ(t), and thermodynamic work, dW(t), are defined by the progress of time-dependent Gibbs relation to thermodynamic equilibrium. The thermomechanical dynamics (TMD) approach constitutes a method for the nonequilibrium irreversible thermodynamics and transport processes.

Cytotoxicity of Modified Nonequilibrium Plasma with Chlorhexidine Digluconate on Primary Cultured Human Gingival Fibroblasts

The aim of this study was to investigate the cytotoxicity of modified nonequilibrium plasma with chlorhexidine digluconate（CHX） on human gingival fibroblasts（HGFs）, and to evaluate the biosecurity of modified nonequilibrium plasma with 2% CHX as a new method of root canal treatment. Tissue samples taken from human gingiva were primarily cultured and passaged. Cells from passages 3–7 were used. HGFs were treated by modified nonequilibrium plasma with 2% CHX for 0 min（control group）, 30 s, 1 min, 1.5 min, 3 min, 5 min, and 10 min, respectively, and then they were incubated for 0, 24, and 48 h. After that, cell counting kit-8（CCK-8） assay was applied to analyze the cytotoxicity of modified nonequilibrium plasma with 2% CHX on HGFs. There was no significant difference between the 0 h group treated with the modified nonequilibrium plasma for 1 min and the control group（P〉0.05）. However, there were significant differences between all the other treated groups and the control group（P〈0.05）. When treated for 1.5 min or shorter, the cell viability was obviously increased; while treated for 3 min or longer, it was obviously reduced. Moreover, when successively cultured for 0, 24, and 48 h, cell viability was decreased at first and then increased in the 3-min-treated and 5-min-treated groups. The modified nonequilibrium plasma with 2% CHX was of no influence on cell viability in 1.5 min treatment, and it could be safely used on root canal treatment.

Unifying quantum heat transfer and superradiant signature in a nonequilibrium collective-qubit system:A polaron-transformed Redfield approach

We investigate full counting statistics of quantum heat transfer in a collective-qubit system constructed by multiqubits interacting with two thermal baths. The nonequilibrium polaron-transformed Redfield approach embedded with an auxiliary counting field is applied to obtain the steady state heat current and fluctuations, which enables us to study the impact of the qubit–bath interaction in a wide regime. The heat current, current noise, and skewness are all found to clearly unify the limiting results in the weak and strong couplings. Moreover, the superradiant heat transfer is clarified as a system-size-dependent effect, and large number of qubits dramatically suppress the nonequilibrium superradiant signature.

Crystalline order and disorder in dusty plasmas investigated by nonequilibrium molecular dynamics simulations

The particle structure of a complex system has been explored through a unique Evans' s homogenous nonequilibrium molecular dynamics(HNEMD) simulation technique. The crystalline order–disorder structures(OD-structures) and the corresponding energies of three-dimensional(3 D) nonideal complex systems(NICSs) have been measured over a wide range of plasma states(■, κ) for a body-centered cubic(BCC) structure. The projected technique provides accurate ODstructures with fast convergence and applicable to very small size effect for different temperatures(≡ 1/■) and constant force field(F~*) values. The OD-structure obtained through HNEMD approach is found to be reasonable agreement and more reliable than those earlier identified by simulation approaches and experimental data of NICSs. New simulations of OD-structures show that dusty plasma remains in crystalline(strongly coupled) state at lower temperature and constant F*values, for the whole simulation runs. Our investigations show that the crystalline structure is changed and the particle structure switches from intermediate to disorder(nonideal gaseous) state with an increase of the system's temperature. It has been shown that the long range order shifts toward lower temperature with increasing κ. The presented technique exhibits that the potential energy has a maximum value when the dusty plasma remains in crystalline states(low temperatures),which confirms earlier 3 D simulation results.

Nonequilibrium dynamics in two-dimensional Ising spin glass

This paper investigates the nonequilibrium dynamics of two-dimensional Ising spin glass by dynamical Monte Carlo simulations. A new method is developed to quantitatively measure the age of domain growth. Using this method it investigates how temperature shift affects the effective age of domain growth. It finds that the T-shift dependence of the effective age follows the prediction of the droplet model quite well. It also investigates the overlap length between the spin glass states as well as the correlated flips of spins, which are not consistent with the theoretical predictions. The possible reasons are discussed.

The nonequilibrium phase transition and the symmetry revival induced by time delay in an asymmetric bistable system with correlated noises

The nonequilibrium phase transition and the symmetry revival induced by time delay in a bistable system are investigated. The stationary probability distribution function （SPDF） of the bistable system with time delay and correlated noises are calculated by an analytical method and stochastic simulation respectively. The analytical and simulative results indicate that： （1） There is a certain value of λ（λ denotes the strength of correlations between the multiplicative and additive noises） to make the SPDF symmetric under some time delay; however, above or below the given value, the symmetry will be broken; （2） With the monotonic change of λ, the unimodal peak structure of SPDF becomes bimodal at the beginning, then it becomes unimodal again; this means that there is a reentrance phenomenon in the process; （3） There is a critical value of delay time, which makes the lower peak of SPDF equal to the higher one under the critical condition. This means that the symmetry revival phenomenon emerges.

SHOCK SLIP-RELATIONS FOR THERMAL AND CHEMICAL NONEQUILIBRIUM FLOWS

This paper appears to be the first where the multi-temperature shock slip-relations for the thermal and chemical nonequilibrium flows are derived. The derivation is based on analysis of the influences of thermal nonequilibrium and viscous effects on the mass, momentum and energy flux balance relations at the shock wave. When the relaxation times for all internal energy modes tend to sere, the multi-temperature shock slip-relations are converted into single-temperature ones for thermal equilibrium hows. The present results can be applied to flows over vehicles of different geometries with or without angles of attack. In addition, the present single-temperature shock slip-relations are compared with those in the literature, and Some defects and limitations in the latter are clarified.

Fractal Aggregation of Nonequilibrium Iodine

A large number of particles evaporated from liquid iodine deposited on the wall of a glass container. The deposits demonstrate three structural shapes:globule chain,network formation,and dendrite. The globule chain displays clearly self-similar feature,and can be characterized by fractal geometry. The fractal dimension of the globule chain patterns ranges from D=1.50 to 1.75.The in situ sublimat- ing process of an iodine fractal aggregate was observed.It revealed reversal of the random growth process under nonequilibrium condition.The analytical results show that the nucleation-aggregation (NA) model can explain the growth process of iodine fractal aggregate.

Hysteresis behavior and nonequilibrium phase transition in a one-dimensional evolutionary game model

We investigate a simple evolutionary game model in one dimension. It is found that the system exhibits a discontinuous phase transition from a defection state to a cooperation state when the b payoff of a defector exploiting a cooperator is small. Furthermore, if b is large enough, then the system exhibits two continuous phase transitions between two absorbing states and a coexistence state of cooperation and defection, respectively. The tri-critical point is roughly estimated. Moreover, it is found that the critical behavior of the continuous phase transition with an absorbing state is in the directed percolation universality class.