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DOE OSTI2026

Resonant Landau-Zener conversion in multi-axion systems

Multiple axions may emerge in the low-energy effective theory of Nature. Generically, the potentials describing these axion fields are non-diagonal, leading to mass mixing between axion states which can be temperature-dependent due to QCD instanton effects. As the temperature of the Universe drops, level crossing can occur, causing resonant conversion between axion states. In this work, we present an analytic study of the cosmological evolution of multi-axion systems including adiabatic and non-adiabatic resonant conversion from one axion state into another during the misalignment process. We show how the Landau-Zener formalism accurately captures the non-adiabatic resonant conversion, permitting an analytic description of the relic abundances of each axion field for nearly any arbitrary two-state axion mass matrix. As an application, we study the mixing of a QCD axion with an axion-like-particle for specific potentials to identify the predictions for haloscope experiments. We conclude that the detection of an axion off the expected QCD mass-coupling line predicts other haloscope targets if it mixes with the QCD axion.

Axions and ALPs↗

DOE OSTI2020

Feasibility of Process Intensification of Water-Gas Shift Reaction Using a Microreactor with Integrated Cooling

Hydrogen is an increasingly attractive low-carbon energy carrier for a variety of stationary and mobile applications. The water-gas shift (WGS) reaction is a key processing step used for large-scale hydrogen production via the steam methane reforming process. However, the thermodynamics and kinetics of the reaction are such that standard two-stage adiabatic reactors used in these systems are large, increasing catalyst volume and cost. To intensify the process and realize the economical distributed production of hydrogen, adiabatic WGS microreactors with integrated cooling directly regulate the reaction temperature via integrated coolant channels to promote higher conversion within a smaller reactor volume. This study investigates the conversion efficiency of a single WGS microchannel operating under such cooling conditions. A COMSOL Multiphysics model is developed and validated with isothermal experimental data from the literature. The model is then used to evaluate improvements in conversion efficiency when the reaction is cooled via a specified wall temperature profile. Lastly, the model is modified to include cooling channels with a secondary fluid that can practically achieve a similar conversion profile as the specified wall temperature profile previously applied. Initial results show that reactor conversion can be significantly increased by the inclusion of appropriate cooling and that there is a potential for the recovery of energy from the reaction stream that can be used for other applications within the overall process.

energy recovery↗

DOE OSTI2015

Non-adiabatic molecular dynamics by accelerated semiclassical Monte Carlo

Non-adiabatic dynamics, where systems non-radiatively transition between electronic states, plays a crucial role in many photo-physical processes, such as fluorescence, phosphorescence, and photoisomerization. Methods for the simulation of non-adiabatic dynamics are typically either numerically impractical, highly complex, or based on approximations which can result in failure for even simple systems. Recently, the Semiclassical Monte Carlo (SCMC) approach was developed in an attempt to combine the accuracy of rigorous semiclassical methods with the efficiency and simplicity of widely used surface hopping methods. However, while SCMC was found to be more efficient than other semiclassical methods, it is not yet as efficient as is needed to be used for large molecular systems. Here, we have developed two new methods: the accelerated-SCMC and the accelerated-SCMC with re-Gaussianization, which reduce the cost of the SCMC algorithm up to two orders of magnitude for certain systems. In most cases shown here, the new procedures are nearly as efficient as the commonly used surface hopping schemes, with little to no loss of accuracy. This implies that these modified SCMC algorithms will be of practical numerical solutions for simulating non-adiabatic dynamics in realistic molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Equations of State and the Phase Diagram of Dielectric and Metallic Helium-4

A new form of the semiempirical equation of state for the liquid phase of helium-4 is proposed that is based on the assumption that the structure of this phase consists of a mixture of dielectric and metallic components. It is postulated that solid dielectric helium with density higher than 5.3 g/cm{sup 3} becomes a metal. The values of the parameters of the equations of state for both solid phases and the liquid phase of helium are calculated. The unknown values of the initial data for helium are taken by analogy with the parameters for deuterium. The phase diagram, shock adiabat, isentropes, isotherms, and electrical conductivity in these processes are calculated with the use of the equations of state of solid and liquid phases of helium-4. The results of calculation are compared with experimental data in the range of pressures of up to 35 GPa for an isotherm, up to 150 GPa for a shock adiabat, up to 42 GPa for the melting curve, and up to 2000 GPa for isentropes, and showed quite satisfactory agreement. Numerical extrapolation of the melting curve is performed to a range of ultrahigh pressures of up to 8000 GPa.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Incoherent nonadiabatic to coherent adiabatic transition of electron transfer in colloidal quantum dot molecules

Electron transfer is a fundamental process in chemistry, biology, and physics. One of the most intriguing questions concerns the realization of the transitions between nonadiabatic and adiabatic regimes of electron transfer. Using colloidal quantum dot molecules, we computationally demonstrate how the hybridization energy (electronic coupling) can be tuned by changing the neck dimensions and/or the quantum dot sizes. This provides a handle to tune the electron transfer from the incoherent nonadiabatic regime to the coherent adiabatic regime in a single system. We develop an atomistic model to account for several states and couplings to the lattice vibrations and utilize the mean-field mixed quantum-classical method to describe the charge transfer dynamics. Here, we show that charge transfer rates increase by several orders of magnitude as the system is driven to the coherent, adiabatic limit, even at elevated temperatures, and delineate the inter-dot and torsional acoustic modes that couple most strongly to the charge transfer dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Origin of multi-band emission from the microquasar Cygnus X-1

We study the origin of non-thermal emissions from the Galactic black hole X-ray binary Cygnus X-1, which is a confirmed high-mass microquasar. By analogy with the methods used in studies of active galactic nuclei, we propose a two-dimensional, time-dependent radiation model from the microquasar Cygnus X-1. In this model, the evolution equation for relativistic electrons in a conical jet are numerically solved by including escape, adiabatic, and various radiative losses. The radiative processes involved are synchrotron emission, its self-Compton scattering, and inverse Compton scatterings of an accretion disk and its surrounding stellar companion. This model also includes an electromagnetic cascade process of an anisotropic γ-γ interaction. We study the spectral properties of electron evolution and its emission spectral characteristic at different heights of the emission region located in the jet. We find that radio data from Cygnus X-1 are reproduced by the synchrotron emission, the Fermi Large Area Telescope measurements by the synchrotron emission and Comptonization of photons of the stellar companion, and the TeV band emission fluxes by the Comptonization of the stellar photons. Our results show the following. (1) The radio emission region extends from the binary system scales to the termination of the jet. (2) The GeV band emissions should originate from the distance close to the binary system scales. (3) The TeV band emissions could be inside the binary system, and these emissions could be probed by the upcoming Cherenkov Telescope Array. (4) The MeV tail emissions, which produce a strongly linearly polarized signal, are emitted inside the binary system. The location of the emissions is very close to the inner region of the jet.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

A new method to quantify the effects of baryons on the matter power spectrum

Future large-scale galaxy surveys have the potential to become leading probes for cosmology provided the influence of baryons on the total mass distribution is understood well enough. As hydrodynamical simulations strongly depend on details in the feedback implementations, no unique and robust predictions for baryonic effects currently exist. In this paper we propose a baryonic correction model that modifies the density field of dark-matter-only N-body simulations to mimic the effects of baryons from any underlying adopted feedback recipe. The model assumes haloes to consist of 4 components: 1- hot gas in hydrostatical equilibrium, 2- ejected gas from feedback processes, 3- central galaxy stars, and 4- adiabatically relaxed dark matter, which all modify the initial dark-matter-only density profiles. These altered profiles allow to define a displacement field for particles in N-body simulations and to modify the total density field accordingly. The main advantage of the baryonic correction model is to connect the total matter density field to the observable distribution of gas and stars in haloes, making it possible to parametrise baryonic effects on the matter power spectrum. We show that the most crucial quantities are the mass fraction of ejected gas and its corresponding ejection radius. The former controls how strongly baryons suppress the power spectrum, while the latter provides a measure of the scale where baryonic effects become important. A comparison with X-ray and Sunyaev-Zel'dovich cluster observations suggests that baryons suppress wave modes above k∼0.5 h/Mpc with a maximum suppression of 10-25 percent around k∼ 2 h/Mpc. More detailed observations of the gas in the outskirts of groups and clusters are required to decrease the large uncertainties of these numbers.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Electronic Absorption Spectroscopy and Photochemistry of Criegee Intermediates

Interest in Criegee intermediates (CIs), often termed carbonyl oxides, and their role in tropospheric chemistry has grown massively since the demonstration of laboratory-based routes to their formation and characterization in the gas phase. This article reviews current knowledge regarding the electronic spectroscopy of atmospherically relevant CIs like CH 2 OO, CH 3 CHOO, (CH 3 ) 2 COO and larger CIs like methyl vinyl ketone oxide and methacrolein oxide that are formed in the ozonolysis of isoprene, and of selected conjugated carbene-derived CIs of interest in the synthetic chemistry community. Of the aforementioned atmospherically relevant CIs, all except CH 2 OO and (CH 3 ) 2 COO exist in different conformers which, under tropospheric conditions, can display strikingly different thermal loss rates via unimolecular and bimolecular processes. Calculated photolysis rates based on their absorption properties suggest that solar photolysis will rarely be a significant contributor to the total loss rate for any CI under tropospheric conditions. Nonetheless, there is ever-growing interest in the absorption cross sections and primary photochemistry of CIs following excitation to the strongly absorbing 1 ππ* state, and how this varies with CI, with conformer and with excitation wavelength. Furthermore, the later part of this review surveys the photochemical data reported to date, including a range of studies that demonstrate prompt photo-induced fission of the terminal O–O bond, and speculates about possible alternate decay processes that could occur following non-adiabatic coupling to, and dissociation from, highly internally excited levels of the electronic ground state of a CI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Electron Pre-acceleration at Nonrelativistic High-Mach-number Perpendicular Shocks

We perform particle-in-cell simulations of perpendicular nonrelativistic collisionless shocks to study electron heating and pre-acceleration for parameters that permit the extrapolation to the conditions at young supernova remnants. Our high-resolution large-scale numerical experiments sample a representative portion of the shock surface and demonstrate that the efficiency of electron injection is strongly modulated with the phase of the shock reformation. For plasmas with low and moderate temperature (plasma beta β{sub p}=5⋅10{sup −4} and β{sub p}=0.5), we explore the nonlinear shock structure and electron pre-acceleration for various orientations of the large-scale magnetic field with respect to the simulation plane, while keeping it at 90° to the shock normal. Ion reflection off of the shock leads to the formation of magnetic filaments in the shock ramp, resulting from Weibel-type instabilities, and electrostatic Buneman modes in the shock foot. In all of the cases under study, the latter provides first-stage electron energization through the shock-surfing acceleration mechanism. The subsequent energization strongly depends on the field orientation and proceeds through adiabatic or second-order Fermi acceleration processes for configurations with the out-of-plane and in-plane field components, respectively. For strictly out-of-plane field, the fraction of suprathermal electrons is much higher than for other configurations, because only in this case are the Buneman modes fully captured by the 2D simulation grid. Shocks in plasma with moderate β{sub p} provide more efficient pre-acceleration. The relevance of our results to the physics of fully 3D systems is discussed.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Cosmic Reionization on Computers: Baryonic Effects on Halo Concentrations during the Epoch of Reionization

Baryons both increase halo concentration through adiabatic contraction and expel mass through feedback processes. However, it is not well understood how the radiation fields prevalent during the epoch of reionization affect the evolution of concentration in dark matter halos. We investigate how baryonic physics during the epoch of reionization modify the structure of dark matter halos in the Cosmic Reionization On Computers (CROC) simulations. We use two different measures of halo concentration to quantify the effects. We compare concentrations of halos matched between full-physics simulations and dark-matter-only simulations with identical initial conditions between 5 ≤ z ≤ 9. Baryons in full-physics simulations do pull matter toward the center, increasing the maximum circular velocity compared to dark-matter-only simulations. However, their overall effects are much less than if all the baryons were simply centrally concentrated indicating that heating processes efficiently counteract cooling effects. Finally, we show that the baryonic effects on halo concentrations at z ≈ 5 are relatively insensitive to environmental variations of reionization history. These results are pertinent to models of galaxy–halo connection during the epoch of reionization.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1983

A numerical model of gravity wave breaking and stress in the mesosphere

The goal of the study is to calculate numerically the deceleration and heating caused by breaking gravity waves. The effect of the radiative dissipation of the wave is included as vertical-wavelength-dependent Newtonian cooling. The parameterization for zonal deceleration is extended by breaking gravity waves (Lindzen, 1981) to include the turbulent diffusion of heat and momentum. After describing the numerical model, the numerical results are presented and compared with the parameterizations in a noninteractive model of the mean zonal wind. Attention is then given to the transport of constituents by gravity waves and the attendant turbulent zone. It is noted that if gravity wave breaking were not an intermittent process, gravity wave stresses would produce an adiabatic mesosphere with a zonal mean velocity close to the phase speed of the breaking wave.

Schoeberl, M. R.↗

NASA NTRS1988

Magnetospheric convection during quiet or moderately disturbed times

The processes which contribute to the large-scale plasma circulation in the earth's environment during quiet times, or during reasonable stable magnetic conditions are reviewed. The various sources of field-aligned current generation in the solar wind and the magnetosphere are presented. The generation of field-aligned currents on open field lines connected to either polar cap and the generation of closed field lines of the inner magnetosphere are examined. Consideration is given to the hypothesis of Caudal (1987) that loss processes of trapped particles are competing with adiabatic motions in the generation of field-aligned currents in the inner magnetosphere.

Caudal, G.↗

NASA NTRS2005

Introduction to Particle Acceleration in the Cosmos

Accelerated charged particles have been used on Earth since 1930 to explore the very essence of matter, for industrial applications, and for medical treatments. Throughout the universe nature employs a dizzying array of acceleration processes to produce particles spanning twenty orders of magnitude in energy range, while shaping our cosmic environment. Here, we introduce and review the basic physical processes causing particle acceleration, in astrophysical plasmas from geospace to the outer reaches of the cosmos. These processes are chiefly divided into four categories: adiabatic and other forms of non-stochastic acceleration, magnetic energy storage and stochastic acceleration, shock acceleration, and plasma wave and turbulent acceleration. The purpose of this introduction is to set the stage and context for the individual papers comprising this monograph.

Gallagher, D. L.↗

DOE OSTI2017

Ising Processing Units: Potential and Challenges for Discrete Optimization

The recent emergence of novel computational devices, such as adiabatic quantum computers, CMOS annealers, and optical parametric oscillators, presents new opportunities for hybrid-optimization algorithms that leverage these kinds of specialized hardware. In this work, we propose the idea of an Ising processing unit as a computational abstraction for these emerging tools. Challenges involved in using and bench- marking these devices are presented, and open-source software tools are proposed to address some of these challenges. The proposed benchmarking tools and methodology are demonstrated by conducting a baseline study of established solution methods to a D-Wave 2X adiabatic quantum computer, one example of a commercially available Ising processing unit.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1995

A diagnosis of the development of a winter anticyclone over North America

This paper examines the 48-h life cycle of a winter anticyclone occurring over North America from 18 to 20 January 1979 using Goddard Laboratory for Atmospheres FGGE level 3b (SOP 1) global analyses on a 4 deg latitude by 5 deg longitude grid. Applying the relatively new methodology of the Zwack-Okossi equation, results show that anticyclonic vorticity advection and cold-air advection acted to develop the anticyclone, while adiabatic warming in the descending air opposed development. Other forcing processes made only small contributions to anticyclone changes. Vertical profiles of the development quantities reveal that vorticity and temperature advections, as well as the adiabatic warming, maximized in the 200-300-mb layer.

King, Melinda L.↗

DOE OSTI2015

Towards time-dependent current-density-functional theory in the non-linear regime

Time-Dependent Density-Functional Theory (TDDFT) is a well-established theoretical approach to describe and understand irradiation processes in clusters and molecules. However, within the so-called adiabatic local density approximation (ALDA) to the exchange-correlation (xc) potential, TDDFT can show insufficiencies, particularly in violently dynamical processes. This is because within ALDA the xc potential is instantaneous and is a local functional of the density, which means that this approximation neglects memory effects and long-range effects. A way to go beyond ALDA is to use Time-Dependent Current-Density-Functional Theory (TDCDFT), in which the basic quantity is the current density rather than the density as in TDDFT. This has been shown to offer an adequate account of dissipation in the linear domain when the Vignale-Kohn (VK) functional is used. Here, we go beyond the linear regime and we explore this formulation in the time domain. In this case, the equations become very involved making the computation out of reach; we hence propose an approximation to the VK functional which allows us to calculate the dynamics in real time and at the same time to keep most of the physics described by the VK functional. We apply this formulation to the calculation of the time-dependent dipole moment of Ca, Mg and Na{sub 2}. Our results show trends similar to what was previously observed in model systems or within linear response. In the non-linear domain, our results show that relaxation times do not decrease with increasing deposited excitation energy, which sets some limitations to the practical use of TDCDFT in such a domain of excitations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1989

Electron acceleration at nearly perpendicular collisionless shocks. I - One-dimensional simulations without electron scale fluctuations

Under certain conditions electrons can be reflected and effectively energized at quasi-perpendicular shocks. This process is most prominent close to the point where the upstream magnetic field is tangent to the curved shock. A theoretical explanation of the underlying physical mechanism has been proposed which assumes conservation of magnetic moment and a static, simplified shock profile are performed. Test particle calculations of the electron reflection process in order to examine the results of the theoretical analysis without imposing these restrictive conditions. A one-dimensional hybrid simulation code generates the characteristic field variations across the shock. Special emphasis is placed on the spatial and temporal length scales involved in the mirroring process. The simulation results agree generally well with the predictions from adiabatic theory. The effects of the cross-shock potential and unsteadiness are quantified, and the influence of field fluctuations on the reflection process is discussed.

Krauss-Varban, D.↗

NASA NTRS2011

The Roles of Transport and Wave-Particle Interactions on Radiation Belt Dynamics

Particle fluxes in the radiation belts can vary dramatically during geomagnetic active periods. Transport and wave-particle interactions are believed to be the two main types of mechanisms that control the radiation belt dynamics. Major transport processes include substorm dipolarization and injection, radial diffusion, convection, adiabatic acceleration and deceleration, and magnetopause shadowing. Energetic electrons and ions are also subjected to pitch-angle and energy diffusion when interact with plasma waves in the radiation belts. Important wave modes include whistler mode chorus waves, plasmaspheric hiss, electromagnetic ion cyclotron waves, and magnetosonic waves. We investigate the relative roles of transport and wave associated processes in radiation belt variations. Energetic electron fluxes during several storms are simulated using our Radiation Belt Environment (RBE) model. The model includes important transport and wave processes such as substorm dipolarization in global MHD fields, chorus waves, and plasmaspheric hiss. We discuss the effects of these competing processes at different phases of the storms and validate the results by comparison with satellite and ground-based observations. Keywords: Radiation Belts, Space Weather, Wave-Particle Interaction, Storm and Substorm

Fok, Mei-Ching↗