Molecular extended thermodynamics of rarefied polyatomic gases and wave velocities for increasing number of moments

Molecular extended thermodynamics of rarefied polyatomic gases is characterized by two hierarchies of equations for moments of a suitable distribution function in which the internal degrees of freedom of a molecule is taken into account. On the basis of physical relevance the truncation orders of the two hierarchies are proven to be not independent on each other, and the closure procedures based on the maximum entropy principle (MEP) and on the entropy principle (EP) are proven to be equivalent.     

Monatomic gas as a singular limit of polyatomic gas in molecular extended thermodynamics with many moments

The difference in the theoretical structure between monatomic and polyatomic gases in highly nonequilibrium states is discussed from the viewpoint of molecular extended thermodynamics (MET) of rarefied gases, which is free from the local equilibrium assumption. The MET theories of these two types of gases are based on the moment balance equations with different hierarchy structures due to whether the internal degrees of freedom of a molecule are incorporated in their distribution functions or not. In particular, the number of balance equations in the MET theory of polyatomic gases is greater than the number in the corresponding theory of monatomic gases. The closure procedure for the system of balance equations of polyatomic gases obtained in a recent paper (Arima et al., 2014) is adopted. We prove that the solutions for polyatomic gases converge, in the limit where the degrees of freedom of a molecule D$D$ tend to 3, to the ones for monatomic gases provided that we impose appropriate initial conditions compatible with monatomic gases. Thus a MET theory of rarefied monatomic gases can be identified as a singular limit of the corresponding MET theory of rarefied polyatomic gases. As illustrative examples, the asymptotic behaviors when D→3$D\to 3$ in the dispersion relation of ultrasonic waves and in the shock wave structure are shown.     

Maximum entropy principle and power-law tailed distributions

In ordinary statistical mechanics the Boltzmann-Shannon entropy is related to the Maxwell-Bolzmann distribution p_i by means of a twofold link. The first link is differential and is offered by the Jaynes Maximum Entropy Principle. Indeed, the Maxwell-Boltzmann distribution is obtained by maximizing the Boltzmann-Shannon entropy under proper constraints. The second link is algebraic and imposes that both the entropy and the distribution must be expressed in terms of the same function in direct and inverse form. Indeed, the Maxwell-Boltzmann distribution p_i is expressed in terms of the exponential function, while the Boltzmann-Shannon entropy is defined as the mean value of -ln (p_i). In generalized statistical mechanics the second link is customarily relaxed. Of course, the generalized exponential function defining the probability distribution function after inversion, produces a generalized logarithm Λ(p_i). But, in general, the mean value of -Λ(p_i) is not the entropy of the system. Here we reconsider the question first posed in [Phys. Rev. E 66, 056125 (2002) and 72, 036108 (2005)], if and how is it possible to select generalized statistical theories in which the above mentioned twofold link between entropy and the distribution function continues to hold, such as in the case of ordinary statistical mechanics. Within this scenario, apart from the standard logarithmic-exponential functions that define ordinary statistical mechanics, there emerge other new couples of direct-inverse functions, i.e. generalized logarithms Λ(x) and generalized exponentials Λ^-1(x), defining coherent and self-consistent generalized statistical theories. Interestingly, all these theories preserve the main features of ordinary statistical mechanics, and predict distribution functions presenting power-law tails. Furthermore, the obtained generalized entropies are both thermodynamically and Lesche stable.     

Universality of entropy principle for a general diffeomorphism-covariant purely gravitational theory

Thermodynamics plays an important role in gravitational theories. It is a principle that is independent of gravitational dynamics, and there is still no rigorous proof to show that it is consistent with the dynamical principle. We consider a self-gravitating perfect fluid system with the general diffeomorphism-covariant purely gravitational theory. Based on the Noether charge method proposed by Iyer and Wald, considering static off/on-shell variational configurations, which satisfy the gravitational constraint equation, we rigorously prove that the extrema of the total entropy of a perfect fluid inside a compact region for a fixed total particle number demands that the static configuration is an on-shell solution after we introduce some appropriate boundary conditions, i.e., it also satisfies the spatial gravitational equations. This means that the entropy principle of the fluid stores the same information as the gravitational equation in a static configuration. Our proof is universal and holds for any diffeomorphism-covariant purely gravitational theories, such as Einstein gravity, \begin{document}$ f(R)$\end{document} gravity, Lovelock gravity, f(Gauss-Bonnet) gravity and Einstein-Weyl gravity. Our result indicates the consistency between ordinary thermodynamics and gravitational dynamics.     

On the H-theorem for polyatomic gases

The H-theorem for a classical gas of polyatomic molecules of arbitrarily complex structure is examined. A simple use of time reversal invariance of the equations of dynamics is used to circumvent the objections which were raised by Lorentz against Boltzmann's proof (nonexistence of inverse collisions).     

Core potential of intermolecular forces applied to third virial coefficients and transport coefficients of polyatomic gases

The three-molecular cluster integrals for oxygen, nitrogen, and carbon tetrafluoride and the coefficients of viscosity and self-diffusion for nitrogen and carbon dioxide are discussed on the basis of the Kihara convex-core potential of intermolecular forces. For the equilibrium property, the relative size of the core is essential; for the transport properties, the nonspherical character of the molecule plays an important role.     

Multi-velocity and multi-temperature model of the mixture of polyatomic gases issuing from kinetic theory

In this paper, we consider Euler-like balance laws for mixture components that involve macroscopic velocities and temperatures for each different species. These laws are not conservation laws due to mutual interaction between species. In particular, source terms that describe the rate of change of momentum and energy of the constituents appear. These source terms are computed with the help of kinetic theory for mixtures of polyatomic gases. Moreover, if we restrict the attention to processes which occur in the neighborhood of the average velocity and temperature of the mixture, the phenomenological coefficients of extended thermodynamics can be determined from the computed source terms.     

Reference distribution functions for magnetically confined plasmas from the minimum entropy production theorem and the MaxEnt principle,subject to the scale-invariant restrictions

We derive the expression of the reference distribution function for magnetically confined plasmas far from the thermodynamic equilibrium. The local equilibrium state is fixed by imposing the minimum entropy production theorem and the maximum entropy (MaxEnt) principle, subject to scale invariance restrictions. After a short time, the plasma reaches a state close to the local equilibrium. This state is referred to as the reference state. The aim of this Letter is to determine the reference distribution function (RDF) when the local equilibrium state is defined by the above mentioned principles. We prove that the RDF is the stationary solution of a generic family of stochastic processes corresponding to an universal Landau-type equation with white parametric noise. As an example of application, we consider a simple, fully ionized, magnetically confined plasmas, with auxiliary Ohmic heating. The free parameters are linked to the transport coefficients of the magnetically confined plasmas, by the kinetic theory.     

Fluctuating hydrodynamics for a rarefied gas based on extended thermodynamics

We develop a theory of fluctuating hydrodynamics based on extended thermodynamics through studying the 13-variable theory for a monatomic rarefied gas as a representative case. After analyzing the relationship between the present theory and the Landau-Lifshitz theory, we discuss the hierarchy structure of the hydrodynamic fluctuations.     

Monatomic rarefied gas as a singular limit of polyatomic gas in extended thermodynamics

We show that, in the theory of extended thermodynamics, rarefied monatomic gases can be identified as a singular limit of rarefied polyatomic gases. Under naturally conditioned initial data we prove that the system of 14 field equations for polyatomic gases in the limit has the same solutions as those of the system of 13 field equations for monatomic gases where there exists no dynamic pressure. We study two illustrative examples in the process of the limit, that is, the linear waves and the shock waves in order to grasp the asymptotic behavior of the physical quantities, in particular, of the dynamic pressure.     

The role of the dynamic pressure in stationary heat conduction of a rarefied polyatomic gas

The effect of the dynamic pressure (non-equilibrium pressure) on stationary heat conduction in a rarefied polyatomic gas at rest is elucidated by the theory of extended thermodynamics. It is shown that this effect is observable in a non-polytropic gas. Numerical studies are presented for a para-hydrogen gas as a typical example.     

The principle of the maximum entropy method

Abstract

The theoretical background of the maximum entropy method (MEM) when it is applied to restore the electron or nuclear densities from diffraction data is described. In MEM, the concept of “entropy” is introduced to deal with any incompleteness in an observation in a proper way. An incompleteness causes some ambiguities in the results to some extent. The essence of the method is to find a solution which necessarily agrees with the observation, leaving the measure of ambiguities (entropy) maximum. A few results for simple structures with typical types of chemical bonding are also presented.     

Maximum entropy networks are more controllable than preferential attachment networks

A maximum entropy (ME) method to generate typical scale-free networks has been recently introduced. We investigate the controllability of ME networks and Barabási–Albert preferential attachment networks. Our experimental results show that ME networks are significantly more easily controlled than BA networks of the same size and the same degree distribution. Moreover, the control profiles are used to provide insight into control properties of both classes of network. We identify and classify the driver nodes and analyze the connectivity of their neighbors. We find that driver nodes in ME networks have fewer mutual neighbors and that their neighbors have lower average degree. We conclude that the properties of the neighbors of driver node sensitively affect the network controllability. Hence, subtle and important structural differences exist between BA networks and typical scale-free networks of the same degree distribution.     

Maximum entropy algorithm with inexact upper entropy bound based on Fup basis functions with compact support

The maximum entropy (MaxEnt) principle is a versatile tool for statistical inference of the probability density function (pdf) from its moments as a least-biased estimation among all other possible pdf’s. It maximizes Shannon entropy, satisfying the moment constraints. Thus, the MaxEnt algorithm transforms the original constrained optimization problem to the unconstrained dual optimization problem using Lagrangian multipliers. The Classic Moment Problem (CMP) uses algebraic power moments, causing typical conventional numerical methods to fail for higher-order moments (m>5–10)$(m>5''–''10)$ due to different sensitivities of Lagrangian multipliers and unbalanced nonlinearities. Classic MaxEnt algorithms overcome these difficulties by using orthogonal polynomials, which enable roughly the same sensitivity for all Lagrangian multipliers. In this paper, we employ an idea based on different principles, using Fup_n${\mathit{Fup}}_n$ basis functions with compact support, which can exactly describe algebraic polynomials, but only if the Fup order-n   is greater than or equal to the polynomial’s order. Our algorithm solves the CMP with respect to the moments of only low order Fup₂${\mathit{Fup}}_2$ basis functions, finding a Fup₂${\mathit{Fup}}_2$ optimal pdf with better balanced Lagrangian multipliers. The algorithm is numerically very efficient due to localized properties of Fup₂${\mathit{Fup}}_2$ basis functions implying a weaker dependence between Lagrangian multipliers and faster convergence. Only consequences are an iterative scheme of the algorithm where power moments are a sum of Fup₂${\mathit{Fup}}_2$ and residual moments and an inexact entropy upper bound. However, due to small residual moments, the algorithm converges very quickly as demonstrated on two continuous pdf examples – the beta distribution and a bi-modal pdf, and two discontinuous pdf examples – the step and double Dirac pdf. Finally, these pdf examples present that Fup MaxEnt algorithm yields smaller entropy value than classic MaxEnt algorithm, but differences are very small for all practical engineering purposes.     

On the axiomatic approach to the maximum entropy principle of inference

Recent axiomatic derivations of the maximum entropy principle from consistency conditions are critically examined. We show that proper application of consistency conditions alone allows a wider class of functionals, essentially of the form ∝ dx p(x)[p(x)/g(x)] ^s , for some real numbers, to be used for inductive inference and the commonly used form − ∝ dx p(x)ln[p(x)/g(x)] is only a particular case. The role of the prior densityg(x) is clarified. It is possible to regard it as a geometric factor, describing the coordinate system used and it does not represent information of the same kind as obtained by measurements on the system in the form of expectation values.     

Free cooling and inelastic collapse of granular gases in high dimensions

The connection between granular gases and sticky gases has recently been considered, leading to the conjecture that inelastic collapse is avoided for space dimensions higher than 4. We report Molecular Dynamics simulations of hard inelastic spheres in dimensions 4, 5 and 6. The evolution of the granular medium is monitored throughout the cooling process. The behaviour is found to be very similar to that of a two-dimensional system, with a shearing-like instability of the velocity field and inelastic collapse when collisions are inelastic enough, showing that the connection with sticky gases needs to be revised. Received 17 April 2000 and Received in final form 7 June 2000     

非平衡热力学中传热过程熵产表达式的修正

熵产是非平衡热力学中的核心物理量,传统上表示为广义力(驱动力)与广义流的乘积.这种表达存在两方面缺陷:一是广义力与广义流的拆分具有任意性;更重要的是,以其计算热波传递时熵产可以为负值,从而违反热力学第二定律.本文基于热质理论分析表明,传热过程的熵产实质上是由热质流体的热质能耗散引起的,所以熵产中的力不是驱动力而是阻力,并且具有力的量纲.由此提出的熵产修正表达式,不仅在计算热波传递过程中熵产恒为正值,与扩展不可逆热力学中的熵产表达式一致,而且不存在力和流拆分的任意性.     

A maximum entropy mean field method for driven diffusive systems

We introduce a method of generating systematic mean field (MF) approximations for the nonequilibrium steady state of ferromagnetic Ising driven diffusive systems (DDS), based on the maximum entropy principle due to Jaynes. In the phase coexistence region, MF approximations to the master equation do not provide a closed system of equations in the MF variables. This can be traced to the conservation of the order parameter by the stochastic dynamics. Our maximum entropy mean field (MEMF) approximation method is applicable to high temperatures as well to the low-temperature phase coexistence region. It is based on a derivation of a generalized variational free energy from the maximum entropy principle, with the MF evolution equations playing the role of constraints. In the phase coexistence region this free energy is nonconvex and is interpreted by means of a Maxwell construction. We use a pair-level variant of the MEMF approximation to calculate quantities of interest for the ferro-magnetic Ising DDS on a square lattice. Results of calculations with several different choices of transition rates satisfying local detailed balance are discussed and compared with those obtained by other methods.     

强迫耗散系统的有序结构和系统的发展(Ⅰ)，最小熵产生原理和有序结构

一个系统的发展总是由不可逆热力过程和非线性动力过程所驱动.将大气动力学方程组同考虑了动能变化的Gibbs关系结合起来构建的熵平衡方程，才能更好地描述大气系统的不可逆热力过程和非线性动力过程.至今非平衡态热力学仅利用Onsager线性唯象关系证明了最小熵产生原理.利用新建立的熵平衡方程和大气动力学方程的性质证明，最小熵产生原理在热力学线性区和非线性区都是普遍成立的.且当热量输送平衡、水汽输送平衡和动量输送平衡时，系统达到不可逆过程最弱的最小熵产生热力学状态.当系统又是动力平衡且无平流时，这种最小熵产生态就是 关键词： 非线性热力学 熵产生 最小熵产生原理 有序结构