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DOE OSTI2020

Momentum-resolved analysis of condensate dynamic and Higgs oscillations in quenched superconductors with time-resolved ARPES

Higgs oscillations in nonequilibrium superconductors provide a unique tool to obtain information about the underlying order parameter. Several properties like the absolute value, existence of multiple gaps, and the symmetry of the order parameter can be encoded in the Higgs oscillation spectrum. Studying Higgs oscillations with time-resolved angle-resolved photoemission spectroscopy (ARPES) has the advantage over optical measurements that a momentum-resolved analysis of the condensate dynamic is possible. In this paper, we investigate the time-resolved spectral function measured in ARPES for different quench protocols. We find that analyzing amplitude oscillations of the ARPES intensity in the whole Brillouin zone allows to understand how the condensate dynamic contributes to the emerging of collective Higgs oscillations. Furthermore, by evaluating the phase of these oscillations, the symmetry deformation dynamic of the condensate can be revealed, which gives insight about the ground state symmetry of the system. With such an analysis, time-resolved ARPES experiments might be used in the future as a powerful tool in the field of Higgs spectroscopy.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Time-domain study of coupled collective excitations in quantum materials

Quantum materials hold immense promises for future applications due to their intriguing electronic, magnetic, thermal, and mechanical properties that often arise from a complex interplay between microscopic degrees of freedom. Important insights of such interactions come from studying the collective excitations of electrons, spins, orbitals, and lattice, whose cooperative motions play a crucial role in determining the novel behavior of these systems and offer us a key tuning knob to modify material properties on-demand through external perturbations. In this regard, ultrafast light-matter interaction has shown great potential in controlling the couplings of collective excitations, and rapid progress in a plethora of time-resolved techniques down to the attosecond regime has significantly advanced our understanding of the coupling mechanisms and guided us in manipulating the dynamical properties of quantum materials. This review aims to highlight recent experiments on visualizing collective excitations in the time domain, focusing on the coupling mechanisms between different collective modes such as phonon-phonon, phonon-magnon, phonon-exciton, magnon-magnon, magnon-exciton, and various polaritons. We introduce how these collective modes are excited by an ultrashort laser pulse and probed by different ultrafast techniques, and we explain how the coupling between collective excitations governs the ensuing nonequilibrium dynamics. We also provide some perspectives on future studies that can lead to discoveries of the emergent properties of quantum materials both in and out of equilibrium.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1971

Research and investigation of gas dynamic lasers

Chemical mixing laser investigations were conducted (1) to investigate the properties of a bimolecular exchange laser system pumped by the H + Cl2 yields HCl(v) + Cl reaction, initiated by arc-dissociated H2, with lasing occurring between wavelengths of 3.4 and 4.0 microns, and (2) to establish the feasibility of an atom recombination-transfer laser employing recombination of arc-dissociated nitrogen with subsequent transfer of vibrational energy to CO2 for lasing at 10.6 microns. One-dimensional analytical results indicate higher results should be obtained with up to v = 3 to 2 transitions participating. Diagnostic and analytical results show that the reaction mechanism during mixing, a back reaction of HCl(v) with H atoms, reaction of Cl with H2(v), moderately fast V-V, V-T processes, and possible HCl(o) initial contaminant level may explain the low performance. N2-CO2 thermal mixing laser studies were extended to measure the efficiency of transfer of recombination energy in such a nonequilibrium N2 source to 10.6 microns optical energy. The low level of efficiency suggests that V-T decay processes may prevent vibrational energy freezing until much lower temperatures are achieved and that trapping of energy in long-lived electronic excitation of N2 may be a factor.

Boedeker, L. R.↗

DOE OSTI2024

Characterization of Deformational Isomerization Potential and Interconversion Dynamics with Ultrafast X-ray Solution Scattering

Dimeric complexes composed of d 8 square planar metal centers and rigid bridging ligands provide model systems to understand the interplay between attractive dispersion forces and steric strain in order to assist the development of reliable methods to model metal dimer complexes more broadly. [Ir 2 (dimen) 4 ] 2+ (dimen = para-diisocyanomenthane) presents a unique case study for such phenomena, as distortions of the optimal structure of a ligand with limited conformational flexibility counteract the attractive dispersive forces from the metal and ligand to yield a complex with two ground state deformational isomers. Here, in this work, we use ultrafast X-ray solution scattering (XSS) and optical transient absorption spectroscopy (OTAS) to reveal the nature of the equilibrium distribution and the exchange rate between the deformational isomers. The two ground state isomers have spectrally distinct electronic excitations that enable the selective excitation of one isomer or the other using a femtosecond duration pulse of visible light. We then track the dynamics of the nonequilibrium depletion of the electronic ground state population—often termed the ground state hole—with ultrafast XSS and OTAS, revealing a restoration of the ground state equilibrium in 2.3 ps. This combined experimental and theoretical study provides a critical test of various density functional approximations in the description of bridged d 8 –d 8 metal complexes. The results show that density functional theory calculations can reproduce the primary experimental observations if dispersion interactions are added, and a hybrid functional, which includes exact exchange, is used.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Langevin dynamics of generalized spins as SU( N ) coherent states

Classical models of spin systems traditionally retain only the dipole moments, but a quantum spin state will frequently have additional structure. Spins of magnitude S have N = 2⁢S + 1 levels. Alternatively, the spin state is fully characterized by a set of N 2 - 1 local physical observables, which we interpret as generalized spin components. For example, a spin with S = 1 has three dipole components and five quadrupole components. Further, these components evolve under a generalization of the classical Landau-Lifshitz dynamics, which can be extended with noise and damping terms. In this paper, we reformulate the dynamical equations of motion as a Langevin dynamics of SU(N) coherent states in the Schrödinger picture. This viewpoint is especially useful as the basis for an efficient numerical method to sample spin configurations in thermal equilibrium and to simulate the relaxation and driven motion of topological solitons. To illustrate the approach, we simulate a nonequilibrium relaxation process that creates CP 2 skyrmions, which are topological defects with both dipole and quadrupole character.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1994

Theoretical studies of a molecular beam generator

We consider the problem of modeling a high temperature diatomic gas N2 flowing through a converging-diverging high expansion nozzle. The problem is modeled in two ways. The first model uses a single temperature with variable specific heats as functions of this temperature. For the second model we assume that the various degrees of freedom all have a Boltzmann population distribution which means that each degree of freedom has its own temperature and consequently each system state can be characterized by these temperatures. This suggests the formulation of a second model with a vibrational degree of freedom as having its own temperature along with a rotational-translational degree of freedom with its own temperature. Initially the vibrational degree of freedom is excited by heating the gas to a high temperature. As the high temperature gas expands through the nozzle throat there is a sudden drop in the rotational-translational temperature along with a finite relaxation time for the vibrational degree of freedom to achieve equilibrium with the rotational-translational degree of freedom. That is, the temperature change that occurs when the N2 gas passes through the nozzle throat is so great that the changes in the vibrational degree of freedom lags behind the rotational-translational energy changes. The resulting relaxation time is finite. It is in this context that the term nonequilibrium is used. That is, the term nonequilibrium denotes the fact that the energy content of the various degrees of freedom are characterized by two temperatures. We neglect any chemical reactions resulting from the high temperatures which could also add nonequilibrium effects. We develop the basic equations for the two models in various forms in order to check the derivations with other sources. The final form which is solved numerically consists of the scaled equations in a conservative dimensionless form.

Heinbockel, John H.↗

NASA NTRS2022

VULCAN-CFD User Manual: Ver. 7.2.0

VULCAN-CFD offers a comprehensive set of capabilities to enable the simulation of continuum flowfields from subsonic to hypersonic conditions. The governing equations that are employed include allowances for both chemical and thermal nonequilibrium processes, coupled with a wide variety of turbulence models for both Reynolds-averaged and large eddy simulations. The software package can simulate two-dimensional, axisymmetric, or three-dimensional problems on structured multiblock meshes or fully unstructured meshes. A parabolic (i.e., space-marching) treatment can also be used for any subset of a structured mesh that can accommodate this solution strategy. The flow solver provides a significant level of geometric flexibility for structured grid simulations by allowing for arbitrary face-to-face C(0) continuous and non-C(0) continuous block interface connectivities. The unstructured grid paradigm allows for mixed element unstructured meshes that contain any combination of tetrahedral, prismatic, pyramidal, and hexahedral cell elements. The flow solver is also fully parallelized using MPI (Message Passing Interface) libraries in a data-parallel fashion, allowing for efficient simulations on modern High Performance Computing (HPC) systems. This document provides information related to the installation and execution of the VULCAN-CFD software package. A detailed description of the physical and numerical models available in the software are provided in the VULCAN-CFD Theory Manual.

VULCAN-CFD User Manual↗

NASA NTRSDate not supplied

Aerothermal Analysis of the Dragonfly Titan Entry

The Dragonfly mission will send a rotorcraft lander to the surface of Saturn’s moon Titan as part of the New-Frontiers program. This will be the first spacecraft to land on Titan since the Huygens probe’s descent in January of 2005 and only the second spacecraft to enter Titan’s atmosphere. The Dragonfly entry capsule is significantly larger than the Huygens probe and will experience higher aerothermal environments. This poster will provide an overview of the aerothermodynamic models used in the Dragonfly aeroshell design process. Titan provides a unique entry environment that has several fundamental differences from the environments at the more common entry destinations of Earth and Mars. The lack of atmospheric oxygen significantly reduces heatshield recession (expected to be negligible), which simplifies material response analysis but also reduces the efficiency of the thermal protection system. The atmos-phere is composed of mostly nitrogen and trace amounts of methane. During hypersonic entry this methane dissociates and leads to the formation of the molecule CN, which is known to radiate strongly in the shock layer. Current Dragonfly heating predictions estimate that radiation contributes about 50% of the total heat flux along the forebody and up to 90% on the aftbody, making radiation a key element of aerothermal analysis. To properly address the importance of radiation, a unique radiative-heating correlation was developed that incorporates normal-shock equilibrium chemistry predictions based on work from the Mars 2020 program. These new heating correlations agree well with Computational Fluid Dynamics (CFD) predictions and enable large-scale trajectory analyses by providing rapid heating predictions along candidate trajectories. Dragonfly aerothermal environments are generated with the Data Parallel Line Relaxation (DPLR) finite-volume Navier-Stokes solver alongside the Nonequilibrium Radiative Transport and Spectra (NEQAIR) radiation transport code. DPLR produces shock-aligned flowfields that incorporate the effects of both chemical and thermal nonequilibrium while NEQAIR solves the radiation transport equations along lines-of-sight through the flowfield solutions to predict the radiative heating on the aeroshell. Titan’s atmosphere produces complex thermal and chemical nonequilibria and so classical radiation approximations that extrapolate from a single line-of-sight, such as the Tangent-Slab method, were found to overpredict peak radiative heat fluxes by 10-20%. Therefore, all radiative heating is directly calculated using 3-D transport for both the forebody and aftbody to reduce unnecessary conservatism. A 21-species finite-rate chemistry model, including electrons and ionized species, is used in the CFD to ensure accurate vehicle heating predictions (the level of ionization is particularly for accurate radiative flux predictions). This poster will cover: 1) The models and assumptions used to simulate entry into Titan’s atmosphere, 2) Dragonfly aerothermal engineering correlations alongside statistical heating values, and 3) Driving aerothermal considerations for a Titan entry such as CN formation and radiation-flowfield coupling.

EDL↗

NASA NTRS2019

Boundary Layer Stability and Transition in a Chemically Reacting Martian Atmosphere Using LASTRAC

The Thermal Protection System (TPS) is a significant portion of the mass of reentry vehicles, planetary probes, and Martian entry vehicles. Reducing this mass has benefits in terms of decreased fuel requirements and increased payload; however, due to the high risk and uncertainty, the TPS or heat shields are designed conservatively by assuming fully turbulent flow. Laminar flow results in reduced heat flux, and improved transition prediction has the potential to reduce TPS mass and uncertainty in aerothermodynamic predictions. Limited previous research exists examining the problem of transition prediction for Martian atmospheric entry, with studies available on transition on the Mars Science Laboratory TPS. Although transition was demonstrated in wind-tunnel tests, uncertainty in the transition location resulted in a TPS designed for fully turbulent flow, and therefore greater mass than required for a partially laminar condition. In this work, we extend the boundary layer stability code LASTRAC, recently modified to include chemical and thermal nonequilibrium capabilities, to a model of the Martian atmosphere. LASTRAC provides Parabolized Stability Equations (PSE) as well as Linear Stability Theory (LST) to predict the stability of a boundary layer and transition with semi-empirical e(sup N) methods. Results included in this work compare disturbance growth characteristics between air and Martian atmosphere at similar non-dimensional freestream conditions on a simple flat plate geometry. Both chemical nonequilibrium and thermochemical nonequilibrium, as well as both PSE and LST, are used.

Kline, H. L.↗

DOE OSTI2026

Monitored Fluctuating Hydrodynamics

We introduce a hydrodynamic framework for describing monitored classical stochastic processes. We study the conditional ensembles for these monitored processes—i.e., we compute spacetime correlation functions conditioned on a fixed, typical measurement record. In the presence of global symmetries we show that these conditional ensembles can undergo measurement-induced “sharpening” phase transitions as a function of the monitoring rate; moreover, even weak monitoring can give rise to novel critical phases, derived entirely from a classical perspective. We give a simple hydrodynamic derivation of the known “charge-fuzzy phase” for weakly monitored diffusive many-body quantum systems. We show that although the unmonitored symmetric and asymmetric exclusion processes are in different universality classes of transport, the fluctuations in their conditional ensembles flow to the same fixed point with emergent relativistic invariance under monitoring. On the other hand, weakly monitored systems with non-Abelian symmetries enter a novel strongly coupled fixed point with nontrivial dynamical exponent, which we characterize. Our formalism naturally accounts for monitoring general observables, such as currents or density gradients, and allows for a direct calculation of information-theoretic diagnostics of sharpening transitions, including the Shannon entropy of the measurement record.

classical statistical mechanics↗

NASA NTRSDate not supplied

Boundary Layer Stability and Transition in a Chemically Reacting Martian Atmosphere using LASTRAC

The Thermal Protection System (TPS) is a significant portion of the mass of reentry vehicles, planetary probes, and Martian entry vehicles. Reducing this mass has benefits in terms of decreased fuel requirements and increased payload; however, due to the high risk and un-certainty, the TPS or heat shields are designed conservatively by assuming fully turbulent flow. Laminar flow results in reduced heat flux, and improved transition prediction has the potential to reduce TPS mass and uncertainty in aerothermodynamic predictions. Limited previous research exists examining the problem of transition prediction for Martian atmospheric entry, with studies available on transition on the Mars Science Laboratory TPS. Although transition was demonstrated in wind-tunnel tests, uncertainty in the transition location resulted in a TPS designed for fully turbulent flow, and therefore greater mass than required for a partially-laminar condition. In this work, we extend the boundary layer stability code LASTRAC, recently modified to include chemical and thermal nonequilibrium capabilities, to a model of the Martian atmosphere. LASTRAC provides Parabolized Stability Equations (PSE) as well as Linear Stability Theory (LST) to predict the stability of a boundary layer and transition with semi-empirical eN methods. Results included in this work compare disturbance growth characteristics between air and Martian atmosphere at similar nondimensional freestream conditions on a simple flat plate geometry. Both chemical nonequilibrium and thermochemical nonequilibrium, as well as both PSE and LST, are used.

Heather L Kline↗

DOE OSTI2022

Random Quantum Circuits

Quantum circuits—built from local unitary gates and local measurements—are a new playground for quantum many-body physics and a tractable setting to explore universal collective phenomena far from equilibrium. These models have shed light on longstanding questions about thermalization and chaos, and on the underlying universal dynamics of quantum information and entanglement. In addition, such models generate new sets of questions and give rise to phenomena with no traditional analog, such as dynamical phase transitions in quantum systems that are monitored by an external observer. Quantum circuit dynamics is also topical in view of experimental progress in building digital quantum simulators that allow control of precisely these ingredients. Randomness in the circuit elements allows a high level of theoretical control, with a key theme being mappings between real-time quantum dynamics and effective classical lattice models or dynamical processes. Many of the universal phenomena that can be identified in this tractable setting apply to much wider classes of more structured many-body dynamics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Nanoscale functionalized superconducting transport channels as photon detectors

Herein, single-photon detectors have typically consisted of macroscopic materials where both the photon absorption and transduction to an electrical signal happen. Newly proposed designs suggest that large arrays of nanoscale detectors could provide improved performance in addition to decoupling the absorption and transduction processes. Here we study the properties of such a detector consisting of a nanoscale superconducting (SC) transport channel functionalized by a photon absorber. We explore two detection mechanisms based on photoinduced electrostatic gating and magnetic effects. To this end we model the narrow channel as a one-dimensional atomic chain and use a self-consistent Keldysh-Nambu Green's function formalism to describe nonequilibrium effects and SC phenomena. We consider cases where the photon creates electrostatic and magnetic changes in the absorber, as well as devices with strong and weak coupling to the metal leads. Our results indicate that the most promising case is when the SC channel is weakly coupled to the leads and in the presence of a background magnetic field, where photoexcitation of a magnetic molecule can trigger a SC-to-normal transition in the channel that leads to a change in the device current several times larger than in the case of a normal-phase channel device.

1-dimensional systems↗

DOE OSTI2022

Computational Fluid Dynamics Modeling of Low Temperature Ignition Processes From a Nanosecond Pulsed Discharge at Quiescent Conditions

Recent interest in nonequilibrium plasma discharges as sources of ignition for the automotive industry has not yet been accompanied by the availability of dedicated models to perform this task in computational fluid dynamics (CFD) engine simulations. The need for a low-temperature plasma (LTP) ignition model has motivated much work in simulating these discharges from first principles. Most ignition models assume that an equilibrium plasma comprises the bulk of discharge kernels. LTP discharges, however, exhibit highly nonequilibrium behavior. In this work, a method to determine a consistent initialization of LTP discharge kernels for use in engine CFD codes like CONVERGE is proposed. The method utilizes first principles discharge simulations. Such an LTP kernel is introduced in a flammable mixture of air and fuel, and the subsequent plasma expansion and ignition simulation is carried out using a reacting flow solver with detailed chemistry. Finally, the proposed numerical approach is shown to produce results that agree with experimental observations regarding the ignitability of methane-air and ethylene-air mixtures by LTP discharges.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2022

Computing Thermodynamic Properties of Fluids Augmented by Nanoconfinement: Application to Pressurized Methane

Nanoconfined fluids exhibit remarkably different thermodynamic behavior compared to the bulk phase. These confinement effects render predictions of thermodynamic quantities of nanoconfined fluids challenging. In particular, confinement creates a spatially varying density profile near the wall that is primarily responsible for adsorption and capillary condensation behavior. Significant fluctuations in thermodynamic quantities, inherent in such nanoscale systems, coupled to strong fluid–wall interactions give rise to this near-wall density profile. Empirical models have been proposed to explain and model these effects, yet no first-principles based formulation has been developed. We present a statistical mechanics framework that embeds such a coupling to describe the effect of the fluid–wall interaction in amplifying the near-wall density behavior for compressible gases at elevated pressures such as pressurized methane in confinement. We show that the proposed theory predicts accurately the adsorbed layer thickness as obtained with small-angle neutron scattering measurements. Furthermore, the predictions of density under confinement from the proposed theory are shown to be in excellent agreement with available experimental and atomistic simulations data for a range of temperatures for nanoconfined methane. While the framework is presented for evaluating the near-wall density, owing to its rigorous foundation in statistical mechanics, the proposed theory can also be generalized for predicting phase-transition and nonequilibrium transport of nanoconfined fluids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

Thermomechanical Relaxation of Vibrationally Excited NO in a Hypersonic Turbulent Boundary Layer

The effects of thermal nonequilibrium are studied using a DC glow discharge plasma to selectively modify the vibrational temperature of an otherwise cold flow. These experiments were performed at 𝑴=5.7and 𝑹𝒆=6×10 6 /m in the Actively Controlled Expansion tunnel at Texas A&M University on a canonical 2.75° half-angle wedge test article. A∼47 W plasma was generated across spanwise electrodes, and removable trips produced either a laminar or turbulent boundary layer. NO planar laser-induced fluorescence (PLIF) quantified the extent of the NO 𝑿 2 𝚷 (𝒗=1) vibrational perturbation due to the plasma and its subsequent interplay with the boundary layer, the first such data of which the authors are aware. NOPLIF measurements were taken at three locations along the test article, and quasi-temperature measurements are reported at each. Despite not quantifiably perturbing the boundary layer, the plasma was shown to alter the NO vibrational temperature profile therein. Independent analysis of the thermodynamics and fluid mechanics of the system suggests each set of physics could explain the results observed near and far from the wall, respectively.

Casey J. Broslawski↗

NASA NTRSDate not supplied

Thermomechanical Relaxation of Vibrationally Excited NO in a Hypersonic Turbulent Boundary Layer

Casey J. Broslawski↗

NASA NTRS2002

Aeroheating Environments for a Mars Smart Lander

A proposed Mars Smart Lander is designed to reach the surface via lifting-body atmospheric entry (alpha = 16 deg) to within 10 km of the target site. CFD (computational fluid dynamics) predictions of the forebody aeroheating environments are given for a direct entry from a 2005 launch. The solutions were obtained using an 8-species gas in thermal and chemical nonequilibrium with a radiative-equilibrium wall temperature boundary condition. Select wind tunnel data are presented from tests at NASA Langley Research Center. Turbulence effects are included to account for both smooth body transition and turbulence due to heatshield penetrations. Natural transition is based on a momentum-thickness Reynolds number value of 200. The effects of heatshield penetrations on turbulence are estimated from wind tunnel tests of various cavity sizes and locations. Both natural transition and heatshield penetrations are predicted to cause turbulence prior to the nominal trajectory peak heating time. Laminar and turbulent CFD predictions along the trajectory are used to estimate heat rates and loads. The predicted peak turbulent heat rate of 63 W/sq cm on the heatshield leeward flank is 70% higher than the laminar peak. The maximum integrated heat load for a fully turbulent heat pulse is 38% higher than the laminar load on the heatshield nose. The predicted aeroheating environments with uncertainty factors will be used to design a thermal protection system.

Edquist, Karl T.↗