A diffuse interface Lox/hydrogen transcritical flame model

We present a diffuse-interface all-pressure flame model that transitions smoothly between subcritical and supercritical conditions. The model involves a non-equilibrium liquid/gas diffuse interface of van der Waals/Korteweg type embedded into a non-ideal multicomponent reactive fluid. The multicomponent transport fluxes are evaluated in their thermodynamic form in order to avoid singularities at thermodynamic mechanical stability limits. The model also takes into account condensing liquid water in order to avoid thermodynamic chemical instabilities. The resulting equations are used to investigate the interface between cold dense and hot light oxygen as well as the structure of diffusion flames between cold dense oxygen and gaseous-like hydrogen at all pressures, either subcritical or supercritical.     

Time-dependent thermodynamic properties of the Ising model from damage spreading

The relationship between damage spreading and static thermodynamic properties in the Ising model developed by Coniglioet al. is here extended to include time-dependent thermodynamic quantities. We exploit this new result to measure the time-dependent spin correlation function from damage spreading in the Ising model with heat bath and Glauber dynamics. Until now, only static thermodynamic quantities have been correctly determined from damage spreading, and even then, only with heat bath dynamics. We also show that there are significant differences between the kinetics of damage spreading as found in heat bath and Glauber dynamics.     

Thermodynamics and effective temperatures in sheared granular matter and emulsions

Recent theories postulate that the non-equilibrium behavior of systems experiencing jamming or structural arrest could be described by equilibrium thermodynamic concepts. If a thermodynamic framework can describe the behavior of systems far from equilibrium, then an effective temperature with a true thermodynamic meaning exists as a key parameter in characterizing the material's properties. In order to examine the validity of the thermodynamics for jammed systems, we perform a numerical experiment with a realistic granular matter model specially conceived to be reproducible in the laboratory. The results strongly support the thermodynamic picture.     

Lattice Boltzmann model for combustion and detonation

In this paper we present a lattice Boltzmann model for combustion and detonation. In this model the fluid behavior is described by a finite-difference lattice Boltzmann model by Gan et al. [Physica A, 2008, 387: 1721]. The chemical reaction is described by the Lee-Tarver model [Phys. Fluids, 1980, 23: 2362]. The reaction heat is naturally coupled with the flow behavior. Due to the separation of time scales in the chemical and thermodynamic processes, a key technique for a successful simulation is to use the operator-splitting scheme. The new model is verified and validated by well-known benchmark tests. As a specific application of the new model, we studied the simple steady detonation phenomenon. To show the merit of LB model over the traditional ones, we focus on the reaction zone to study the non-equilibrium effects. It is interesting to find that, at the von Neumann peak, the system is nearly in its thermodynamic equilibrium. At the two sides of the von Neumann peak, the system deviates from its equilibrium in opposite directions. In the front of von Neumann peak, due to the strong compression from the reaction product behind the von Neumann peak, the system experiences a sudden deviation from thermodynamic equilibrium. Behind the von Neumann peak, the release of chemical energy results in thermal expansion of the matter within the reaction zone, which drives the system to deviate the thermodynamic equilibrium in the opposite direction. From the deviation from thermodynamic equilibrium, Δ _m *, defined in this paper, one can understand more on the macroscopic effects of the system due to the deviation from its thermodynamic equilibrium.     

Thermodynamic description of metallic solids

Using the example of copper, a self-consistent thermodynamic approach to constructing a model of the lattice of metallic nonmagnetic solids that allows for the anharmonicity of thermal phonons is demonstrated. The temperature dependences of the basic thermodynamic functions of the model metal calculated in terms of this approach are in satisfactory quantitative agreement with avaiable experimental data in a wide temperature range (many hundreds of kelvins).     

Non-equilibrium Dynamics of an Infinite Range XY Model in an External Field

We study the XY model with infinite range interactions in an external magnetic field. The simulations show that in the thermodynamic limit this model does not relax to the thermodynamic equilibrium—instead it becomes trapped in a non-ergodic out-of-equilibrium state. We show how the relaxation towards this non-equilibrium state can be studied using the properties of the collisionless Boltzmann (Vlasov) equation.     

单势阱粒子溢流模型中热力学量的涨落效应

采用相空间积分方法严格导出了各态历经条件下单势阱粒子溢流模型中系统温度和阱内粒子数涨落的解析表达式,着重讨论了热力学量涨落与总粒子数和势阱体积之间的关系.研究表明,系统总粒子数越少以及势阱体积越小,热力学涨落越显著,并且热力学涨落与阱内粒子的溢出密切相关.粒子的溢出和系统负比热及热力学大幅涨落的发生存在一一对应的关系,这一对应关系的根源可以从表观能量逆均分来理解.     

Ellinvar behavior of simple ferromagnets: Thermodynamic simulation

Thermodynamic model calculations show that the Ellinvar behavior in ferromagnets, which is observed when the derivation of the elastic modulus with respect to temperature is close to zero in a given climatic temperature range, is the result of a certain optimal relationship between the thermodynamic parameters characterizing the ferromagnetic state. Calculations for simple ferromagnets, which are describable in terms of the Landau thermodynamic model, are carried out as a first approximation.     

Coarse-grain modelling using an equation-of-state many-body potential: application to fluid mixtures at high temperature and high pressure

ABSTRACT

A many-body, coarse-grain model, termed the product gas mixture model, is presented that accurately describes the thermodynamic behaviour of molecular mixtures. The coarse-grain model is developed by first approximating the mixture as a van der Waals one-fluid, and subsequently applying an exponential-6 equation-of-state to describe the forces and energies between particles in the spirit of the many-body model pioneered by Pagonabarraga and Frenkel. Isothermal dissipative particle dynamics simulations are carried out at thermochemical states that occur during decomposition of a prototypical energetic material, RDX (1,3,5-trinitro-1,3,5-triazinane). The product gas mixture model performance is assessed by comparing to an explicit-molecule model and a hard-core coarse-grain model based on the exponential-6 pair potential. Overall, the many-body, coarse-grain model is shown to accurately capture the structural and thermodynamic properties for the wide variety of thermochemical states considered, while the hard-core coarse-grain model cannot. The many-body, coarse-grain model overcomes the issues of transferability, scaling consistency and unphysical ordered phase behaviour that often afflict coarse-grain models. While specific thermochemical conditions related to RDX decomposition are considered, the results are generally applicable to the thermodynamic behaviour of other fluid mixtures at both moderate and extreme conditions.     

Phase transitions and thermodynamic properties of antiferromagnetic Ising model with next-nearest-neighbor interactions on the Kagomé lattice

We study phase transitions and thermodynamic properties in the two-dimensional antiferromagnetic Ising model with next-nearest-neighbor interaction on a Kagomé lattice by Monte Carlo simulations. A histogram data analysis shows that a second-order transition occurs in the model. From the analysis of obtained data, we can assume that next-nearest-neighbor ferromagnetic interactions in two-dimensional antiferromagnetic Ising model on a Kagomé lattice excite the occurrence of a second-order transition and unusual behavior of thermodynamic properties on the temperature dependence.     

Size-dependent thermodynamic criterion for the thermal stability of binary immiscible metallic multilayers

With the aim of understanding the thermal stability of binary immiscible metallic multilayers, we propose a generally size-dependent thermodynamic criterion for determining the interface alloying in multilayers, with respect to the size-dependent interface energy of binary metal systems. Taking the copper/tungsten bilayer as an example, we obtain the interfacial alloying phase diagram based on the proposed thermodynamic model. Our theoretical predictions are consistent with experiments, implying that the size-dependent thermodynamic criterion of the thermal stability could be expected to be applicable to many multilayers.     

On thermodynamic approaches to conformal field theory

We present the thermodynamic Bethe ansatz as a way to factorize the partition function of a 2d field theory, in particular, a conformal field theory and we compare it with another approach to factorization due to Schoutens which consists of diagonalizing matrix recursion relations between the partition functions at consecutive levels. We prove that both are equivalent, taking as examples the SU(2) spinons and the 3-state Potts model. In the latter case we see that there are two different thermodynamic Bethe ansatz equation systems with the same physical content, of which the second is new and corresponds to a one-quasiparticle representation, as opposed to the usual two-quasiparticle representation. This new thermodynamic Bethe ansatz system leads to a new dilogarithmic formula for the central charge of that model.     

A comparative analysis of linear,nonlinear and improved nonlinear thermodynamic models of voltage-dependent ion channel kinetics

The linear, nonlinear and improved nonlinear thermodynamic models of the voltage-dependent ion channels were proposed to deduce the exact functional form of the rate constants. In this context, we present a comparative analysis of the linear, nonlinear and improved nonlinear thermodynamic models of voltage-dependent channel kinetics based on the sodium activation experimental data of Cav3.1 channel. We also provide some insight on the assumptions used to derive the thermodynamic models of the channels and show that the improved nonlinear thermodynamic model provides a simple and physically plausible approach to describe the behavior of the voltage-dependent ion channels.     

The approximating Hamiltonian method for an infinite-mode Dicke maser model withA 2-term

A new Dicke-type maser model is proposed. In the thermodynamic limit it involves infinitly many modes and anA ²-term. The approximating Hamiltonian method (AHM) is shown to be valid for the exact calculation of the free energy per particle and some thermodynamic averages for this model in the thermodynamic limit. In the rotatingwave approximation the superradiant phase transition persists at the same temperature as in the model withoutA ²-term.     

Critical thermodynamic evaluation and optimization of the Fe-Mg-O system

A complete literature review, critical evaluation and thermodynamic modeling of the phase diagrams and thermodynamic properties at 1 bar total pressure of all oxide phases in the Fe-Mg-O system are presented. Optimized model equations for the thermodynamic properties of all phases are obtained which reproduce all available thermodynamic and phase equilibrium data within experimental error limits from 25 °C to above the liquidus temperatures at all compositions and oxygen partial pressures. The complex phase relationships in the system have been elucidated and discrepancies among the data have been resolved. The database of the model parameters can be used along with software for Gibbs energy minimization in order to calculate any type of phase diagram section. Sublattice models, based upon the compound energy formalism, were used for the spinel, pyroxene, olivine and monoxide phases. The use of physically reasonable models means that the models can be used to predict properties, phase equilibria, and cation site distributions in composition and temperature regions where data are not available.     

Quasi-isentropic compression of dense gaseous helium at pressures up to 500 GPa

The thermodynamic parameters??pressure and density??of quasi-isentropically compressed helium have been measured in a pressure range of 100?C500 GPa. A thermodynamic model that satisfactorily describes the behavior of strongly compressed helium in a wide range of compression parameters has been proposed.     

A model for nuclear matter fragmentation: phase diagram and cluster distributions

We develop a model in the framework of nuclear fragmentation at thermodynamic equilibrium which can be mapped onto an Ising model with constant magnetization. We work out the thermodynamic properties of the model as well as the properties of the fragment size distributions. We show that two types of phase transitions can be found for high density systems. They merge into a unique transition at low density. An analysis of the critical exponents which characterize observables for different densities in the thermodynamic limit shows that these transitions look like continuous second-order transitions.     

Effects of Gaussian thermal fluctuations on the thermodynamic of microtubules in Landau-Ginzburg-Wilson model

This paper investigates microtubule thermodynamic properties dependence on gaussian thermal fluctuations using the Landau-Ginzburg-Wilson model. After solving the self-consistent equation for thermal fluctuations, we observed its increasing behavior as a function of temperature for different dimensionality 1, 2 and 3. Thermodynamic properties such as Shannon entropy, thermodynamic entropy, heat capacity and chemical potential have been computed. We found out that under thermal fluctuations, heat capacity and chemical potential exhibit negative values that can refer to the coexistence of first and second order phase transitions during MT dynamic instability. We also found that thermodynamic properties are highly affected at low temperatures. Moreover, thermodynamic entropy locally displays the conversion of the heat into work through the negentropy. We analyzed the behavior of the polarization according to fluctuations and found that thermal fluctuations modulate the polarization and depolarization of tubulin dimers which is very important in information processing in microtubules.