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At least 991 records · Page 55

Dynamical chemistry: non-equilibrium effective actions for reactive fluids

Abstract We present two approaches for describing chemical reactions taking place in fluid phase. The first method mirrors the usual derivation of the hydrodynamic equations of motion by relating conserved—or to account for chemical reactions, non-conserved—currents to local-equilibrium parameters. The second method involves a higher-brow approach in which we attack the same problem from the perspective of non-equilibrium effective field theory (EFT). Non-equilibrium effective actions are defined using the in–in formalism on the Schwinger–Keldysh contour and are therefore capable of describing thermal fluctuations and dissipation as well as quantum effects. The non-equilibrium EFT approach is especially powerful as all terms in the action are fully specified by the symmetries of the system; in particular the second law of thermodynamics does not need to be included by hand, but is instead derived from the action itself. We find that the equations of motion generated by both methods agree, but the EFT approach yields certain advantages. To demonstrate some of these advantages we construct a quadratic action that is valid to very small distance scales—much smaller than the scales at which ordinary hydrodynamic theories break down. Such an action captures the full thermodynamic and quantum behavior of reactions and diffusion at quadratic order. Finally, taking the low-frequency and low-wavenumber limit, we reproduce the linearized version of the well-known reaction–diffusion equations as a final coherence check.

Mechanics↗

Finite element analysis in fluids; Proceedings of the Seventh International Conference on Finite Element Methods in Flow Problems, University of Alabama, Huntsville, Apr. 3-7, 1989

Recent advances in computational fluid dynamics are examined in reviews and reports, with an emphasis on finite-element methods. Sections are devoted to adaptive meshes, atmospheric dynamics, combustion, compressible flows, control-volume finite elements, crystal growth, domain decomposition, EM-field problems, FDM/FEM, and fluid-structure interactions. Consideration is given to free-boundary problems with heat transfer, free surface flow, geophysical flow problems, heat and mass transfer, high-speed flow, incompressible flow, inverse design methods, MHD problems, the mathematics of finite elements, and mesh generation. Also discussed are mixed finite elements, multigrid methods, non-Newtonian fluids, numerical dissipation, parallel vector processing, reservoir simulation, seepage, shallow-water problems, spectral methods, supercomputer architectures, three-dimensional problems, and turbulent flows.

Chung, T. J.↗

The Onset of Magnetic Reconnection in Tail-Like Equilibria

Magnetic reconnection is a fundamental mode of dynamics in the magnetotail, and is recognized as the basic mechanisms converting stored magnetic energy into kinetic energy of plasma particles. The effects of the reconnection process are well documented by spacecraft observations of plasmoids in the distant magnetotail, or bursty bulk flows, and magnetic field dipolarizations in the near Earth region. Theoretical and numerical analyses have, in recent years, shed new light on the way reconnection operates, and, in particular, which microscopic mechanism supports the dissipative electric field in the associated diffusion region. Despite this progress, however. the question of how magnetic reconnection initiates in a tail-like magnetic field with finite flux threading the current i.sheet remains unanswered. Instead, theoretical studies supported by numerical simulations support the point-of-view that such plasma and current sheets are stable with respect to collisionless tearing mode. In this paper, we will further investigate this conclusion, with emphasis on the question whether it remains valid in plasma sheets with embedded thin current sheets. For this purpose, we perform particle-in-cell simulations of the driven formation of thin current sheets, and their subsequent evolution either to equilibrium or to instability of a tearing-type mode. In the latter case we will pay particular attention to the nature of the electric field contribution which unmagnetizes the electrons.

Hesse, Michael↗

Broken Ergodicity in Ideal, Homogeneous, Incompressible Turbulence

We discuss the statistical mechanics of numerical models of ideal homogeneous, incompressible turbulence and their relevance for dissipative fluids and magnetofluids. These numerical models are based on Fourier series and the relevant statistical theory predicts that Fourier coefficients of fluid velocity and magnetic fields (if present) are zero-mean random variables. However, numerical simulations clearly show that certain coefficients have a non-zero mean value that can be very large compared to the associated standard deviation. We explain this phenomena in terms of broken ergodicity', which is defined to occur when dynamical behavior does not match ensemble predictions on very long time-scales. We review the theoretical basis of broken ergodicity, apply it to 2-D and 3-D fluid and magnetohydrodynamic simulations of homogeneous turbulence, and show new results from simulations using GPU (graphical processing unit) computers.

Morin, Lee↗

On the discretization error of the discrete generalized quantum master equation

The transfer tensor method (TTM) [Cerrillo and Cao, Phys. Rev. Lett. 112 , 110401 (2014)] can be considered a discrete-time formulation of the Nakajima–Zwanzig quantum master equation (NZ-QME) for modeling non-Markovian quantum dynamics. A recent paper [Makri, J. Chem. Theory Comput. 21 , 5037 (2025)] raised concerns regarding the consistency of the TTM discretization, particularly a spurious term at the initial time t = 0. Here, this work presents a detailed analysis of the discretization structure of the TTM, clarifying the origin of the initial-time correction and establishing a consistent relationship between the TTM discrete-time memory kernel K N and the continuous-time NZ-QME kernel $\mathscr{K}$( N Δ t ). This relationship is validated numerically using the spin-boson model, demonstrating convergence of reconstructed memory kernels and accurate dynamical evolution as Δ t → 0. While the TTM provides a consistent discretization, we note that alternative schemes are also viable, such as the midpoint derivative/midpoint integral scheme proposed in Makri’s work. The relative performance of various schemes for either computing accurate $\mathscr{K}$( N Δ t ) from exact dynamics or obtaining accurate dynamics from exact $\mathscr{K}$( N Δ t ) warrants further investigation.

Density-matrix↗

Surface dynamics of observed maritime fronts

The importance of various dynamical processes in the surface fronts over the ocean is investigated using the unique data set supplied by the Seasat-A satellite scatterometer, in conjunction with a planetary boundary layer model. The governing equations are presented, and a similarity model that includes the effects of shear and the effects of shear and deformation on an Ekman solution is derived. It is shown that surface friction is important in frontal processes through its role in determining the dissipation and the ageostrophic terms in the vorticity and divergence equations; the former normally acts to weaken a front while the latter acts to strengthen it. The magnitude and importance of these terms vary considerably at different stages and with stratification, thermal advection, and the deformation and shear forcing.

Levy, Gad↗

Turbulence Model Validation through Joint Experimental / Computational Studies of Separated Flow Over a Three-Dimensional Tapered Bump: Part II - Computational Investigation

This report serves as documentation of activities related to Computational Fluid Dynamics (CFD) analysis applied to the Smooth Body Separation Experiment designed to produce validation-quality experimental data from wind-tunnel tests performed at the University of Notre Dame. All CFD analysis utilized the Boeing CFD (BCFD) flow solver. BCFD was used to analyze flow over the Boeing Speed Bump with second-order accuracy in space and time. Inviscid fluxes were computed using the HLLE scheme for steady-state simulations, and the Low-Dissipation Roe scheme for time-accurate simulations. The working fluid was modeled as calorically perfect air using Sutherland's law for viscosity. Thermal diffusivity was determined by assuming a constant molecular Prandtl number of 0.72, and a turbulent Prandtl number of 0.9. Reynolds Averaged Navier-Stokes (RANS) simulations were conducted using the one-equation Spalart-Allmaras turbulence model with rotation correction3 and the quadratic constitutive relation (SA-RC-QCR), as well as Menter's two-equation, Shear-Stress Transport (SST) model. Time-accurate computations were conducted using Delayed Detached eddy Simulation (DDES) with the one-equation RANS model, and Large Eddy Stress balance (LESb) with the two-equation RANS model. Implicit dual-time stepping was used to achieve second-order temporal accuracy. The experimental investigation conducted during the course of this study is described in detail in an accompanying report.

Flow separation↗

The low-latitude circulation of Mars

A steady-state two-layer atmospheric model is used in an attempt to simulate the circulation of the equatorial regions of Mars, with consideration of both thermal and mechanical orographic effects. A steady-state solution is sought with the aim of producing mean seasonal circulations upon which tides can be superimposed, and the relative importance of orographic forcing at low latitudes is evaluated. It is assumed that the atmospheres over a topographic feature and over flat terrain possess the same radiative and convective properties, simple dissipation laws are introduced which represent a surface drag effect, and six first-order difference equations are obtained and then reduced to two linear complex second-order coupled difference equations. Analysis of the response of the equinoctial basic wind field to a Gaussian orographic feature situated at the equator and zero deg longitude reveals a number of similarities and differences between the Martian and terrestrial responses. Most of the similarities are explained in terms of the dynamics of a rotating atmosphere, while the major differences are at least partially explained by the different optical properties, lower boundaries, and smaller mass of the Martian atmosphere.

Webster, P. J.↗

Characterizing skyrmion flow phases with principal component analysis

Principal component analysis (PCA) is a powerful method that can identify patterns in large, complex data sets by constructing low-dimensional order parameters from higher-dimensional feature vectors. There are increasing efforts to use space-and-time-dependent PCA to detect transitions in nonequilibrium systems that are difficult to characterize with equilibrium methods. Here, we demonstrate that feature vectors incorporating the position and velocity information of driven skyrmions moving through random disorder permit PCA to resolve different types of disordered skyrmion motion as a function of driving force and the ratio of the Magnus force to the dissipation. Since the Magnus force creates gyroscopic motion and a finite Hall angle, skyrmions can exhibit a greater range of flow phases than what is observed in overdamped driven systems with quenched disorder. We show that in addition to identifying previously known skyrmion flow phases, PCA detects several additional phases, including different types of channel flow, moving fluids, and partially ordered states. Guided by the PCA analysis, we further characterize the disordered flow phases to elucidate the different microscopic dynamics and show that the changes in the PCA-derived order parameters can be connected to features in bulk transport measures, including the transverse and longitudinal velocity-force curves, differential conductivity, topological defect density, and changes in the skyrmion Hall angle as a function of drive. We discuss how asymmetric feature vectors can be used to improve the resolution of the PCA analysis, and how this technique can be extended to find disordered phases in other nonequilibrium systems with time-dependent dynamics.

36 MATERIALS SCIENCE↗

Coherent Eigenmodes in Homogeneous MHD Turbulence

The statistical mechanics of Fourier models of ideal, homogeneous, incompressible magnetohydrodynamic (MHD) turbulence is discussed, along with their relevance for dissipative magnetofluids. Although statistical theory predicts that Fourier coefficients of fluid velocity and magnetic field are zero-mean random variables, numerical simulations clearly show that certain coefficients have a non-zero mean value that can be very large compared to the associated standard deviation, i.e., we have coherent structure. We use eigenanalysis of the modal covariance matrices in the probability density function to explain this phenomena in terms of `broken ergodicity', which is defined to occur when dynamical behavior does not match ensemble predictions on very long time-scales. We provide examples from 2-D and 3-D magnetohydrodynamic simulations of homogeneous turbulence, and show new results from long-time simulations of MHD turbulence with and without a mean magnetic field

Shebalin, John V.↗

A Survey of the Isentropic Euler Vortex Problem Using High-Order Methods

The flux reconstruction (FR) method offers a simple, efficient, and easy to implement method, and it has been shown to equate to a differential approach to discontinuous Galerkin (DG) methods. The FR method is also accurate to an arbitrary order and the isentropic Euler vortex problem is used here to empirically verify this claim. This problem is widely used in computational fluid dynamics (CFD) to verify the accuracy of a given numerical method due to its simplicity and known exact solution at any given time. While verifying our FR solver, multiple obstacles emerged that prevented us from achieving the expected order of accuracy over short and long amounts of simulation time. It was found that these complications stemmed from a few overlooked details in the original problem definition combined with the FR and DG methods achieving high-accuracy with minimal dissipation. This paper is intended to consolidate the many versions of the vortex problem found in literature and to highlight some of the consequences if these overlooked details remain neglected.

High-Order↗

Internal Dynamics and Crustal Evolution of Mars

The objective of this work is to improve understanding of the internal structure, crustal evolution, and thermal history of Mars by combining geophysical data analysis of topography, gravity and magnetics with results from analytical and computational modeling. Accomplishments thus far in this investigation include: (1) development of a new crustal thickness model that incorporates constraints from Mars meteorites, corrections for polar cap masses and other surface loads, Pratt isostasy, and core flattening; (2) determination of a refined estimate of crustal thickness of Mars from geoid/topography ratios (GTRs); (3) derivation of a preliminary estimate of the k(sub 2) gravitational Love number and a preliminary estimate of possible dissipation within Mars consistent with this value; and (4) an integrative analysis of the sequence of evolution of early Mars. During the remainder of this investigation we will: (1) extend models of degree-1 mantle convection from 2-D to 3-D; (2) investigate potential causal relationships and effects of major impacts on mantle plume formation, with primary application to Mars; (3) develop exploratory models to assess the convective stability of various Martian core states as relevant to the history of dynamo action; and (4) develop models of long-wavelength relaxation of crustal thickness anomalies to potentially explain the degree-1 structure of the Martian crust.

Zuber, Maria↗

Solar seismology. I - The stability of the solar p-modes

The stability of the radial p-modes of the sun is investigated by computing nonadiabatic eigenvalues and eigenfunctions for a solar envelope model which extends from an inner radius of about 0.3 solar radius out to an optical depth of about 0.0003. The calculations take into account in a crude fashion the response of the convective flux to the oscillation. The dynamical effect of turbulence in the convection zone is parametrized in terms of a turbulent shear viscosity. The results show that if damping by turbulent viscosity is neglected, all modes with periods longer than 6 minutes are unstable. The familiar kappa-mechanism, which operates in the H ionization-H(-) opacity region, is the dominant source of driving of the oscillations. Modes with periods shorter than 6 minutes are stabilized by radiative damping in the solar atmosphere. When turbulent dissipation of pulsational energy is included, all modes are predicted to be stable. However, the margin of stability is very small. In view of the large uncertainty that must be assigned to the estimate of turbulent damping, it is concluded that theoretical calculations cannot unequivocally resolve the question of the stability of the solar p-modes.

Goldreich, P.↗

Results of Liquid Motion Experiment Analyzed

About half of all scientific and commercial spacecraft spin during some part of their mission. Although spinning has many benefits (increasing stability, controlling the location of liquid propellants, and distributing solar heat loads), it also creates problems because a precession (or wobble) motion is unavoidable. For modern spacecraft, by far the largest source of wobble is energy dissipation in the liquid of partially filled tanks. The liquid s energy dissipation cannot, however, be quantified adequately by any ground test. Current analytical models are also inadequate because fundamental data on fluid motion in low gravity are needed to validate them. Consequently, spacecraft attitude-control systems are designed and operated very conservatively. Nonetheless, spacecraft often still perform poorly in orbit, and some have been lost because of a rapid increase of the wobble rate. The Liquid Motion Experiment (LME) was designed to provide spacecraft designers accurate data on the wobble dynamics of spacecraft that contain large quantities of mobile liquids. LME, which was flown on the space shuttle mission STS-84, was built under contract to the NASA Lewis Research Center by the Southwest Research Institute of San Antonio, Texas. Major accomplishments for 1998 include reduction of the flight data and publication of the experimental results. LME was essentially a spin table that created a realistic nutation motion of scale-model tanks containing liquid. Two spherical and two cylindrical transparent tanks were tested simultaneously, and three sets of such tanks were employed to vary liquid viscosity, fill level, and propellant management device (PMD) design. All the tanks were approximately 4.5 in. in diameter. The primary test measurements were the radial and tangential torques exerted on the tanks by the liquid. These torques could not be measured on the ground because of the masking effects of gravity.

Chato, David J.↗

Stability and CMG wobble damping of flexible, spinning space stations.

Consideration of the uncontrolled vehicle stability and control moment gyro (CMG) wobble damping of two typical modular-spinning-space-station configurations. General stability trends are established as a function of structural parameters. Results of investigations using a unique CMG wobble damping concept are presented, and requirements are formulated. Modifications to the basic control law required as a result of structural flexibility are described. The majority of the analyses were performed with the aid of a digital simulation of the flexible body dynamics. The description of the vehicles, the flexible body simulation, and the CMG wobble damping concept are presented. Previously established theory is supported insofar as the stabilization and control problems associated with a minimum inertia type spinning spacecraft are shown to be significantly greater than those of a maximum inertia vehicle. For example, the maximum inertia configuration investigated is stable for all structural flexibility conditions studied, while the stability of the minimum inertia configuration is dependent upon the distribution of energy dissipating material throughout the structure.

Berman, H.↗

Preliminary simulations of the large-scale environment during the FIRE cirrus IFO

Large scale forcing (scales greater than 500 km) is the dominant factor in the generation, maintenance, and dissipation of cirrus cloud systems. However, the analyses of data acquired during the first Cirrus IFO have highlighted the importance of mesoscale processes (scales of 20 to 500 km) to the development of cirrus cloud systems. Unfortunately, Starr and Wylie found that the temporal and spatial resolution of the standard and supplemental rawinsonde data were insufficient to allow an explanation of all of the mesoscale cloud features that were present on the 27 to 28 Oct. 1986. It is described how dynamic initialization, or 4-D data assimilation (FDDA) can provide a method to address this problem. The first steps towards application of FDDA to FIRE are also described.

Westphal, Douglas L.↗

Multi-mode quasi-static excitation for systems with nonlinear joints

Finite element models can be used to model and predict the hysteresis and energy dissipation exhibited by nonlinear joints in structures. As a result of the nonlinearity, the frequency and damping of a mode is dependent on excitation amplitude, and when the modes remain uncoupled, quasi-static modal analysis has been shown to efficiently predict this behavior. However, in some cases the modes have been observed to couple such that the frequency and damping of one mode is dependent on the amplitude of other modes. To model the interactions between modes, one must integrate the dynamic equations in time, which is several orders of magnitude more expensive than quasi-static analysis. This work explores an alternative where quasi-static forces are applied in the shapes of two or more modes of vibration simultaneously, and the resulting load–displacement curves are used to deduce the effect of other modes on the effective frequency and damping of the mode in question. This methodology is demonstrated on a simple 2D cantilever beam structure with a single bolted joint which exhibits micro-slip nonlinearity over a range of vibration amplitudes. The predicted frequency and damping are compared with those extracted from a few expensive dynamic simulations of the structure, showing that the quasi-static approach produces reasonable albeit highly conservative bounds on the observed dynamics. This framework is also demonstrated on a 3D structure where dynamic simulations are infeasible.

42 ENGINEERING↗

Properties of Hot Nuclear Matter

A fully quantitative description of the equilibrium and dynamical properties of hot nuclear matter will be needed for the interpretation of the available and forthcoming astrophysical data, providing information on the post-merger phase of a neutron star coalescence. We discuss the results of a recently developed theoretical model, based on a phenomenological nuclear Hamiltonian including two- and three-nucleon potentials, to study the temperature dependence of average and single-particle properties of nuclear matter relevant to astrophysical applications. The potential of the proposed approach for describing dissipative processes leading to the appearance of bulk viscosity in neutron star matter is also outlined.

79 ASTRONOMY AND ASTROPHYSICS↗