Evaluating the Adiabatic Invariants in Magnetized Plasmas Using a Classical Ehrenfest Theorem.

In this article, we address the reliance on probability density functions to obtain macroscopic properties in systems with multiple degrees of freedom as plasmas, and the limitations of expensive techniques for solving Equations such as Vlasov's. We introduce the Ehrenfest procedure as an alternative tool that promises to address these challenges more efficiently. Based on the conjugate variable theorem and the well-known fluctuation-dissipation theorem, this procedure offers a less expensive way of deriving time evolution Equations for macroscopic properties in systems far from equilibrium. We investigate the application of the Ehrenfest procedure for the study of adiabatic invariants in magnetized plasmas. We consider charged particles trapped in a dipole magnetic field and apply the procedure to the study of adiabatic invariants in magnetized plasmas and derive Equations for the magnetic moment, longitudinal invariant, and magnetic flux. We validate our theoretical predictions using a test particle simulation, showing good agreement between theory and numerical results for these observables. Although we observed small differences due to time scales and simulation limitations, our research supports the utility of the Ehrenfest procedure for understanding and modeling the behavior of particles in magnetized plasmas. We conclude that this procedure provides a powerful tool for the study of dynamical systems and statistical mechanics out of equilibrium, and opens perspectives for applications in other systems with probabilistic continuity.

Quantum Mutual Information, Fragile Systems and Emergence.

In this paper, we present an analytical description of emergence from the density matrix framework as a state of knowledge of the system, and its generalized probability formulation. This description is based on the idea of fragile systems, wherein the observer modifies the system by the measurement (i.e., the observer effect) in order to detect possible emergent behavior. We propose the use of a descriptor, based on quantum mutual information, to calculate if subsystems of systems have inner correlations. This may contribute to a definition of emergent systems in terms of emergent information.

Solving Equations of Motion by Using Monte Carlo Metropolis: Novel Method Via Random Paths Sampling and the Maximum Caliber Principle.

A permanent challenge in physics and other disciplines is to solve Euler-Lagrange equations. Thereby, a beneficial investigation is to continue searching for new procedures to perform this task. A novel Monte Carlo Metropolis framework is presented for solving the equations of motion in Lagrangian systems. The implementation lies in sampling the path space with a probability functional obtained by using the maximum caliber principle. Free particle and harmonic oscillator problems are numerically implemented by sampling the path space for a given action by using Monte Carlo simulations. The average path converges to the solution of the equation of motion from classical mechanics, analogously as a canonical system is sampled for a given energy by computing the average state, finding the least energy state. Thus, this procedure can be general enough to solve other differential equations in physics and a useful tool to calculate the time-dependent properties of dynamical systems in order to understand the non-equilibrium behavior of statistical mechanical systems.

Probabilistic Inference for Dynamical Systems.

A general framework for inference in dynamical systems is described, based on the language of Bayesian probability theory and making use of the maximum entropy principle. Taking the concept of a path as fundamental, the continuity equation and Cauchy's equation for fluid dynamics arise naturally, while the specific information about the system can be included using the maximum caliber (or maximum path entropy) principle.

Kappa distribution from particle correlations in nonequilibrium, steady-state plasmas.

Kappa-distributed velocities in plasmas are common in a wide variety of settings, from low-density to high-density plasmas. To date, they have been found mainly in space plasmas, but are recently being considered also in the modeling of laboratory plasmas. Despite being routinely employed, the origin of the kappa distribution remains, to this day, unclear. For instance, deviations from the Maxwell-Boltzmann distribution are sometimes regarded as a signature of the nonadditivity of the thermodynamic entropy, although there are alternative frameworks such as superstatistics where such an assumption is not needed. In this work we recover the kappa distribution for particle velocities from the formalism of nonequilibrium steady-states, assuming only a single requirement on the dependence between the kinetic energy of a test particle and that of its immediate environment. Our results go beyond the standard derivation based on superstatistics, as we do not require any assumption about the existence of temperature or its statistical distribution, instead obtaining them from the requirement on kinetic energies. All of this suggests that this family of distributions may be more common than usually assumed, widening its domain of application in particular to the description of plasmas from fusion experiments. Furthermore, we show that a description of kappa-distributed plasma is simpler in terms of features of the superstatistical inverse temperature distribution rather than the traditional parameters κ and the thermal velocity v_{th}.

Bayesian inference of spectrometric data and validation with numerical simulations of plasma sheath diagnostics of a plasma focus discharge.

Plasma Foci are pulsed coaxial discharges with numerous radiation applications and interesting scientific phenomena. Although the physics answered much of the processes involved in these discharges, many related fundamental questions still remains doggedly unresolved. One of the obstacles to deeper knowledge is the scarcity of reliable experimental data. This work presents an elaborate experimental assessment of the electron density in the rundown phase of a 400 J Plasma Focus operating with hydrogen. The rundown of the plasma sheath is basically a hypersonic shock wave between two coaxial electrodes accelerated by the Lorentz force, and it is important to control the pinch formation. The electron density of the passing sheath is measured by means of the Stark broadened hydrogen alpha emission with spatial and temporal resolution. The experimental data is post-processed using Bayesian posterior probability assessment. The results are conflated with the numerical model CShock to construe an educated explanation of the sheath behavior during the rundown. In particular, it is possible to reckon the formation of a toroidal instability reported in previous experiments, and to estimate the plasma sheath temperature (4-20 eV) and velocity (62.5 km/s) at this stage.

Computational statistical mechanics of a confined, three-dimensional Coulomb gas.

The thermodynamic properties of systems with long-range interactions present an ongoing challenge, from the point of view of both theory as well as computer simulation. In this paper we study a model system, a Coulomb gas confined inside a sphere, by using the Wang-Landau algorithm. We have computed the configurational density of states, the thermodynamic entropy, and the caloric curve, and compared with microcanonical Metropolis simulations, while showing how concepts such as the configurational inverse temperature can be used to understand some aspects of thermodynamic behavior. A dynamical multistability behavior is seen at low energies in microcanonical Monte Carlo simulations, suggesting that flat-histogram methods can in fact be useful and complementary alternatives to traditional Metropolis simulation in complex systems.

Single-particle velocity distributions of collisionless, steady-state plasmas must follow superstatistics.

The correct modeling of velocity distribution functions for particles in steady-state plasmas is a central element in the study of nuclear fusion and also in the description of space plasmas. In this paper, a statistical mechanical formalism for the description of collisionless plasmas in a steady state is presented, based solely on the application of the rules of probability and not relying on the concept of entropy. Beck and Cohen's superstatistical framework [Beck and Cohen, Physica A 322, 267 (2003)PHYADX0378-437110.1016/S0378-4371(03)00019-0] is recovered as a limiting case, and a "microscopic" definition of inverse temperature ß is given. Nonextensivity is not invoked a priori but enters the picture only through the analysis of correlations between parts of the system.

High-pressure melting curve of hydrogen.

The melting curve of hydrogen was computed for pressures up to 200 GPa, using molecular dynamics. The inter- and intramolecular interactions were described by the reactive force field (ReaxFF) model. The model describes the pressure-volume equation of state solid hydrogen in good agreement with experiment up to pressures over 150 GPa, however the corresponding equation of state for liquid deviates considerably from density functional theory calculations. Due to this, the computed melting curve, although shares most of the known features, yields considerably lower melting temperatures compared to extrapolations of the available diamond anvil cell data. This failure of the ReaxFF model, which can reproduce many physical and chemical properties (including chemical reactions in hydrocarbons) of solid hydrogen, hints at an important change in the mechanism of interaction of hydrogen molecules in the liquid state.

Melting curve of SiO2 at multimegabar pressures: implications for gas giants and super-Earths.

Ultrahigh-pressure phase boundary between solid and liquid SiO2 is still quite unclear. Here we present predictions of silica melting curve for the multimegabar pressure regime, as obtained from first principles molecular dynamics simulations. We calculate the melting temperatures from three high pressure phases of silica (pyrite-, cotunnite-, and Fe2P-type SiO2) at different pressures using the Z method. The computed melting curve is found to rise abruptly around 330 GPa, an increase not previously reported by any melting simulations. This is in close agreement with recent experiments reporting the α-PbO2-pyrite transition around this pressure. The predicted phase diagram indicates that silica could be one of the dominant components of the rocky cores of gas giants, as it remains solid at the core of our Solar System's gas giants. These results are also relevant to model the interior structure and evolution of massive super-Earths.

Conjugate variables in continuous maximum-entropy inference.

For a continuous maximum-entropy distribution (obtained from an arbitrary number of simultaneous constraints), we derive a general relation connecting the Lagrange multipliers and the expectation values of certain particularly constructed functions of the states of the system. From this relation, an estimator for a given Lagrange multiplier can be constructed from derivatives of the corresponding constraining function. These estimators sometimes lead to the determination of the Lagrange multipliers by way of solving a linear system, and, in general, they provide another tool to widen the applicability of Jaynes's formalism. This general relation, especially well suited for computer simulation techniques, also provides some insight into the interpretation of the hypervirial relations known in statistical mechanics and the recently derived microcanonical dynamical temperature. We illustrate the usefulness of these new relations with several applications in statistics.

Calculation of microcanonical entropy differences from configurational averages.

A simple expression is derived, enabling the calculation of the entropy difference between two microcanonical equilibrium states at different energies in atomistic computer simulations. This expression only requires potential energy samples from molecular dynamics or Monte Carlo simulations at the relevant energies. This presents an alternative to switching methods such as thermodynamic integration or nonequilibrium work relations, as well as flat-histogram random walks, all of which involve sampling in between the relevant states. The method is especially suited for small (nanoscopic) systems such as clusters and proteins, and is applicable to first-principles data directly.

Structural, elastic, vibrational and electronic properties of amorphous Al2O3 from ab initio calculations.

First-principles molecular dynamics calculations of the structural, elastic, vibrational and electronic properties of amorphous Al(2)O(3), in a system consisting of a supercell of 80 atoms, are reported. A detailed analysis of the interatomic correlations allows us to conclude that the short-range order is mainly composed of AlO(4) tetrahedra, but, in contrast with previous results, also an important number of AlO(6) octahedra and AlO(5) units are present. The vibrational density of states presents two frequency bands, related to bond-bending and bond-stretching modes. It also shows other recognizable features present in similar amorphous oxides. We also present the calculation of elastic properties (bulk modulus and shear modulus). The calculated electronic structure of the material, including total and partial electronic density of states, charge distribution, electron localization function and the ionicity for each species, gives evidence of correlation between the ionicity and the coordination for each Al atom.

Origin of the low rigidity of the Earth's inner core.

Earth's solid-iron inner core has a low rigidity that manifests itself in the anomalously low velocities of shear waves as compared to shear wave velocities measured in iron alloys. Normally, when estimating the elastic properties of a polycrystal, one calculates an average over different orientations of a single crystal. This approach does not take into account the grain boundaries and defects that are likely to be abundant at high temperatures relevant for the inner core conditions. By using molecular dynamics simulations, we show that, if defects are considered, the calculated shear modulus and shear wave velocity decrease dramatically as compared to those estimates obtained from the averaged single-crystal values. Thus, the low shear wave velocity in the inner core is explained.