Search NASA⌕ Search

SEARCH · Search NASA

Results for “Strong Coupling”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

DYNAMICS OF CORONAL RAIN AND DESCENDING PLASMA BLOBS IN SOLAR PROMINENCES. II. PARTIALLY IONIZED CASE

Coronal rain clumps and prominence knots are dense condensations with chromospheric to transition region temperatures that fall down in the much hotter corona. Their typical speeds are in the range 30–150 km s{sup −1} and of the order of 10–30 km s{sup −1}, respectively, i.e., they are considerably smaller than free-fall velocities. These cold blobs contain a mixture of ionized and neutral material that must be dynamically coupled in order to fall together, as observed. We investigate this coupling by means of hydrodynamic simulations in which the coupling arises from the friction between ions and neutrals. The numerical simulations presented here are an extension of those of Oliver et al. to the partially ionized case. We find that, although the relative drift speed between the two species is smaller than 1 m s{sup −1} at the blob center, it is sufficient to produce the forces required to strongly couple charged particles and neutrals. The ionization degree has no discernible effect on the main results of our previous work for a fully ionized plasma: the condensation has an initial acceleration phase followed by a period with roughly constant velocity, and, in addition, the maximum descending speed is clearly correlated with the ratio of initial blob to environment density.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

A high-order relativistic two-fluid electrodynamic scheme with consistent reconstruction of electromagnetic fields and a multidimensional Riemann solver for electromagnetism

In various astrophysics settings it is common to have a two-fluid relativistic plasma that interacts with the electromagnetic field. While it is common to ignore the displacement current in the ideal, classical magnetohydrodynamic limit, when the flows become relativistic this approximation is less than absolutely well-justified. In such a situation, it is more natural to consider a positively charged fluid made up of positrons or protons interacting with a negatively charged fluid made up of electrons. The two fluids interact collectively with the full set of Maxwell's equations. As a result, a solution strategy for that coupled system of equations is sought and found here. Our strategy extends to higher orders, providing increasing accuracy. The primary variables in the Maxwell solver are taken to be the facially-collocated components of the electric and magnetic fields. Consistent with such a collocation, three important innovations are reported here. The first two pertain to the Maxwell solver. In our first innovation, the magnetic field within each zone is reconstructed in a divergence-free fashion while the electric field within each zone is reconstructed in a form that is consistent with Gauss' law. In our second innovation, a multidimensionally upwinded strategy is presented which ensures that the magnetic field can be updated via a discrete interpretation of Faraday's law and the electric field can be updated via a discrete interpretation of the generalized Ampere's law. This multidimensional upwinding is achieved via a multidimensional Riemann solver. The multidimensional Riemann solver automatically provides edge-centered electric field components for the Stokes law-based update of the magnetic field. It also provides edge-centered magnetic field components for the Stokes law-based update of the electric field. The update strategy ensures that the electric field is always consistent with Gauss' law and the magnetic field is always divergence-free. This collocation also ensures that electromagnetic radiation that is propagating in a vacuum has both electric and magnetic fields that are exactly divergence-free. Coupled relativistic fluid dynamic equations are solved for the positively and negatively charged fluids. The fluids' numerical fluxes also provide a self-consistent current density for the update of the electric field. Our reconstruction strategy ensures that fluid velocities always remain sub-luminal. Our third innovation consists of an efficient design for several popular IMEX schemes so that they provide strong coupling between the finite-volume-based fluid solver and the electromagnetic fields at high order. This innovation makes it possible to efficiently utilize high order IMEX time update methods for stiff source terms in the update of high order finite-volume methods for hyperbolic conservation laws. We also show that this very general innovation should extend seamlessly to Runge–Kutta discontinuous Galerkin methods. The IMEX schemes enable us to use large CFL numbers even in the presence of stiff source terms. Several accuracy analyses are presented showing that our method meets its design accuracy in the MHD limit as well as in the limit of electromagnetic wave propagation. Several stringent test problems are also presented. We also present a relativistic version of the GEM problem, which shows that our algorithm can successfully adapt to challenging problems in high energy astrophysics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Strain- and thickness-dependent magnetic properties of epitaxial La 0.67 Sr 0.33 CoO 3 /La 0.67 Sr 0.33 MnO 3 bilayers

Magnetic properties and interfacial phenomena of epitaxial perovskite oxides depend sensitively on parameters such as film thickness and strain state. In this work, epitaxial La0 .67 Sr 0.33 CoO 3 (LSCO)/La 0.67 Sr 0.33 MnO 3 (LSMO) bilayers were grown on NdGaO 3 (NGO) and LaAlO 3 (LAO) substrates with a fixed LSMO thickness of 6 nm, and LSCO thickness (t LSCO ) varying from 2 to 10 nm. Soft x-ray magnetic spectroscopy revealed that magnetically active Co 2+ ions that strongly coupled to the LSMO layer were observed below a critical t LSCO for bilayers grown on both substrates. On LAO substrates, this critical thickness was 2 nm, above which the formation of Co 2+ ions was quickly suppressed leaving only a soft LSCO layer with mixed valence Co 3+ /Co 4+ ions. The magnetic properties of both LSCO and LSMO layers displayed strong t LSCO dependence. This critical t LSCO increased to 4 nm on NGO substrates, and the magnetic properties of only the LSCO layer displayed t LSCO dependence. A non-magnetic layer characterized by Co 3+ ions and with a thickness below 2 nm exists at the LSCO/substrate interface for both substrates. Therefore, the results contribute to the understanding of interfacial exchange spring behavior needed for applications in next generation spintronic and magnetic memory devices.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Optical detection and storage of entanglement in plasmonically coupled quantum-dot qubits

Recent proposals and advances in quantum simulations, quantum cryptography, and quantum communications substantially rely on quantum entanglement formation. Contrary to the conventional wisdom that dissipation destroys quantum coherence, coupling with a dissipative environment can also generate entanglement. We consider a system composed of two quantum-dot qubits coupled with a common, damped surface plasmon mode; each quantum dot is also coupled to a separate photonic cavity mode. Cavity quantum electrodynamics calculations show that upon optical excitation by a femtosecond laser pulse, entanglement of the quantum-dot excitons occurs, and the time evolution of the g (2) pair correlation function of the cavity photons is an indicator of the entanglement. We also show that the degree of entanglement is conserved during the time evolution of the system. Furthermore, if coupling of the photonic cavity and quantum-dot modes is large enough, the quantum-dot entanglement can be transferred to the cavity modes to increase the overall entanglement lifetime. This latter phenomenon can be viewed as a signature of entangled, long-lived quantum-dot exciton-polariton formation. In conclusion, the preservation of total entanglement in the strong-coupling limit of the cavity-quantum-dot interactions suggests a novel means of entanglement storage and manipulation in high-quality optical cavities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

21 cm limits on decaying dark matter and primordial black holes

Recently the Experiment to Detect the Global Epoch of Reionization Signature reported the detection of a 21 cm absorption signal stronger than astrophysical expectations. In this paper we study the impact of radiation from dark matter (DM) decay and primordial black holes (PBHs) on the 21 cm radiation temperature in the reionization epoch, and impose a constraint on the decaying dark matter and PBH energy injection in the intergalactic medium, which can heat up neutral hydrogen gas and weaken the 21 cm absorption signal. Here we assume a strong coupling limit in the Lyman- α background and consider decay channels DM → e + e - , γγ, μ + μ - , τ + τ - , $b\bar{b}$ and the 10 15–17 g mass range for primordial black holes, and require that the heating of the neutral hydrogen does not negate the 21 cm absorption signal. For e + e - , γγ final states and PBH cases we find strong 21 cm bounds that can be more stringent than the current extragalactic diffuse photon bounds. For the DM → e + e - channel, the lifetime bound is τ DM > 10 27 s for sub-GeV dark matter. The bound is τ DM ≥ 10 26 s for the sub-GeV DM → γγ channel and reaches 10 27 s for MeV DM. For $b\bar{b}$ and μ + μ - cases, the 21 cm constraint is better than all the existing constraints for m DM < 30 GeV where the bound on τ DM ≥ 10 26 s. For both DM decay and primordial black hole cases, the 21 cm bounds significantly improve over the cosmic microwave background damping limits from Planck data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Ultrafast charge transfer coupled to quantum proton motion at molecule/metal oxide interface

Understanding how the nuclear quantum effects (NQEs) in the hydrogen bond (H-bond) network influence the photoexcited charge transfer at semiconductor/molecule interface is a challenging problem. By combining two kinds of emerging molecular dynamics methods at the ab initio level, the path integral–based molecular dynamics and time-dependent nonadiabatic molecular dynamics, and choosing CH 3 OH/TiO 2 as a prototypical system to study, we find that the quantum proton motion in the H-bond network is strongly coupled with the ultrafast photoexcited charge dynamics at the interface. The hole trapping ability of the adsorbed methanol molecule is notably enhanced by the NQEs, and thus, it behaves as a hole scavenger on titanium dioxide. The critical role of the H-bond network is confirmed by in situ scanning tunneling microscope measurements with ultraviolet light illumination. It is concluded the quantum proton motion in the H-bond network plays a critical role in influencing the energy conversion efficiency based on photoexcitation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Polarization-Directed Surface Plasmon Polariton Launching

The relative intensities of propagating surface plasmons (PSPs) simultaneously launched from opposing edges of a symmetric trench structure etched into a silver thin film may be controllably varied by tuning the linear polarization of the driving field. This is demonstrated through transient multiphoton photoemission electron microscopy measurements performed using a pair of spatially separated phase-locked femtosecond pulses. Our measurements are rationalized using finite-difference time domain simulations, which reveal that the coupling efficiency into the PSP modes is inversely proportional to the magnitude of the localized surface plasmon fields excited at the trench edges. Additional experiments on single step edges also show asymmetric PSP launching with respect to polarization, analogous to the trench results. Our combined experimental and computational results allude to the interplay between localized and propagating surface plasmon modes in the trench; strong coupling to the localized modes at the edges correlates to weak coupling to the PSP modes. Simultaneous excitation of the electric fields localized at both edges of the trench results in complex interactions between the right- and left-side PSP modes with Fabry-Perot and cylindrical modes. This results in a trench width-dependent PSP intensity ratio using otherwise identical driving fields. A systematic exploration of polarization directed PSP launching from a series of trench structures reveals an optimal PSP contrast ratio of 4.2 using a 500 nm-wide trench.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2019

Phonon Coupling between a Nanomechanical Resonator and a Quantum Fluid

Owing to their extraordinary sensitivity to external forces, nanomechanical systems have become an important tool for studying mesoscopic physics and realizing hybrid quantum systems. While nanomechanics has been widely applied in solid-state systems, its use in liquid receives less attention. There it finds unique applications such as biosensing, rheological sensing, and studying both classical and quantum fluid dynamics in unexplored regimes. In this work, we demonstrate efficient coupling of a nano-optomechanical resonator to a bosonic quantum fluid, superfluid 4He, through ultrahigh-frequency phonons (i.e., sound waves) approaching gigahertz frequencies. A high phonon exchange efficiency >92% and minimum excitation rate of 0.25 phonons per oscillations period, or equivalently k B T / hf m Q m = 0.044 << 1, are achieved. Based on our experimental results, we further predict that strong coupling between a nanomechanical resonator and superfluid cavity phonons with cooperativity up to 880 can be achieved. Finally, our study opens new opportunities in controlling and manipulating superfluid at the nanoscale and low-excitation level.

42 ENGINEERING↗
DOE OSTI2015

Resummation of divergent perturbation series: Application to the vibrational states of H{sub 2}CO molecule

Large-order Rayleigh–Schrödinger perturbation theory (RSPT) is applied to the calculation of anharmonic vibrational energy levels of H{sub 2}CO molecule. We use the model of harmonic oscillators perturbed by anharmonic terms of potential energy. Since the perturbation series typically diverge due to strong couplings, we apply the algebraic approximation technique because of its effectiveness shown earlier by Goodson and Sergeev [J. Chem. Phys. 110, 8205 (1999); ibid. 124, 094111 (2006)] and in our previous articles [A. D. Bykov et al. Opt. Spectrosc. 114, 396 (2013); ibid. 116, 598 (2014)]. To facilitate the resummation of terms contributing to perturbed states, when resonance mixing between states is especially strong and perturbation series diverge very quick, we used repartition of the Hamiltonian by shifting the normal mode frequencies. Energy levels obtained by algebraic approximants were compared with the results of variational calculation. It was found that for low energy states (up to ∼5000 cm{sup −1}), algebraic approximants gave accurate values of energy levels, which were in excellent agreement with the variational method. For highly excited states, strong and multiple resonances complicate series resummation, but a suitable change of normal mode frequencies allows one to reduce the resonance mixing and to get accurate energy levels. The theoretical background of the problem of RSPT series divergence is discussed along with its numerical analysis. For these purposes, the vibrational energy is considered as a function of a complex perturbation parameter. Layout and classification of its singularities allow us to model the asymptotic behavior of the perturbation series and prove the robustness of the algorithm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Tuning the magnetic properties of the spin-split antiferromagnet MnTe through pressure

The hexagonal antiferromagnet MnTe has attracted enormous interest as a prototypical example of a spin-compensated magnet in which the combination of crystal and spin symmetries lifts the spin degeneracy of the electron bands without the need for spin-orbit coupling, a phenomenon called nonrelativistic spin splitting (NRSS). Subgroups of NRSS are determined by the specific spin-interconverting symmetry that connects the two opposite-spin sublattices. In MnTe, this symmetry is rotation, leading to the subgroup with spin splitting away from the Brillouin zone center, often called altermagnetism. MnTe also has the largest spontaneous magnetovolume effect of any known antiferromagnet, implying strong coupling between the magnetic moment and volume. This magnetostructural coupling offers a potential knob for tuning the spin-splitting properties of MnTe. Here, we use neutron diffraction with in situ applied pressure to determine the effects of pressure on the magnetic properties of MnTe and further explore this magnetostructural coupling. We find that applying pressure significantly increases the Néel temperature, but decreases the ordered magnetic moment. We explain this as a consequence of strengthened magnetic exchange interactions under pressure, resulting in higher 𝑇 N , with a simultaneous reduction of the local moment of individual Mn atoms, described here via density functional theory. This reflects the increased orbital hybridization and electron delocalization with pressure. In conclusion, these results shed light on the competition between magnetic exchange interactions and the strength of individual magnetic moments and show that the magnetic properties of MnTe can be controlled by pressure, opening the door to improved properties for spintronic applications through tuning via physical or chemical pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Evaluation of Nuclear Spent Fuel Disposal in Clay-Bearing Rock - Process Model Development and Experimental Studies

The DOE R&D program under the Spent Fuel Waste Science Technology (SFWST) campaign has made key progress in modeling and experimental approaches towards the characterization of chemical and physical phenomena that could impact the long-term safety assessment of heat-generating nuclear waste disposition in deep clay/shale/argillaceous rock. International collaboration activities such as heater tests and postmortem analysis of samples recovered from these have elucidated key information regarding changes in the engineered barrier system (EBS) material exposed to years of thermal loads. Chemical and structural analyses of sampled bentonite material from such tests has as well as experiments conducted on these are key to the characterization of thermal effects affecting bentonite clay barrier performance and the extent of sacrificial zones in the EBS during the thermal period. Thermal, hydrologic, and chemical data collected from heater tests and laboratory experiments has been used in the development, validation, and calibration of THMC simulators to model near-field coupled processes. This information leads to the development of simulation approaches (e.g., continuum vs. discrete) to tackle issues related to flow and transport at various scales of the host-rock and EBS design concept. Consideration of direct disposal of large capacity dual-purpose canisters (DPCs) as part of the back-end SNF waste disposition strategy has generated interest in improving our understanding of the effects of elevated temperatures on the EBS design. This is particularly important for backfilled repository concepts where temperature plays a key role in the EBS behavior and long-term performance. This report describes multiple R&D efforts on disposal in argillaceous geologic media through development and application of coupled THMC process models, experimental studies on clay/metal/cement barrier and host-rock (argillite) material interactions, molecular dynamic (MD) simulations of water transport during (swelling) clay dehydration, first-principles studies of metaschoepite (UO 2 corrosion product) stability, and advances in thermodynamic plus surface complexation database development. Drift-scale URL experiments provides key data for testing hydrological-chemical (HC) model involving strong couplings of fluid mixing and barrier material chemical interactions. The THM modeling focuses on heater test experiments in argillite rock and gas migration in bentonite as part of international collaboration activities at underground research laboratories (URLs). In addition, field testing at an URL involves in situ analysis of fault slip behavior and fault permeability. Pore-scale modeling of gas bubble migration is also being investigated within the gas migration modeling effort. Interaction experiments on bentonite samples from heater test under ambient and elevated temperatures permit the evaluation of ion exchange, phase stability, and mineral transformation changes that could impact clay swelling. Advances in the development, testing, and implementation of a spent nuclear fuel (SNF) degradation model coupled with canister corrosion focus on the effects of hydrogen gas generation and its integration with Geologic Disposal Safety Assessment (GDSA). GDSA integration activities includes evaluation of groundwater chemistries in shale formations.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRSDate not supplied

Recent Advancements in the PATO Material Response Code

Introduction: Predicting the complicated multiphysics phenomena during atmospheric entry requires high-fidelity modeling tools to refine estimates of mission risks during entry. To this end, new capabilities are being added to the Porous-material Analysis Toolbox based on OpenFOAM (PATO). PATO is an open-source software for Computational Material Response (CMR) of reactive porous materials submitted to high-temperature environments. The objective of this work is to highlight current efforts to add to and improve upon the modeling capabilities of PATO. These include efforts to loosely couple PATO with other discipline specialized codes including hypersonic Computational Fluid Dynamics (CFD), to assess the interaction effects between pyrolysis gas blowing and the boundary layer, and Computational Solid Mechanics (CSM), to address modeling of mechanical erosion. Other refinements include surface phenomena modeling capabilities to address the effects of silicone-based coatings applied to the TPS during flight preparation, and a unified multiphase solver for a mixed porous-material and plain-fluid domain. Coupling CMR with CFD (CMR/CFD): A loose coupling between PATO and the Data Parallel Line Relaxation (DPLR) CFD code has been achieved by making use of a blowing boundary condition at the heatshield surface available in DPLR. Starting with heat flux estimates with no pyrolysis gas blowing at the surface, blowing gases are computed by the CMR and passed to the CFD such that aerothermal properties of the environment can be recomputed for a new CMR computation. This leads to an iterative process which is supplemented with an estimate of the radiative heat flux using the Nonequilibrium air radiation (NEQAIR) program. The entire iterative process is illustrated in Figure 1. This coupling strategy has been utilized in computing the MSL material response. The goal is to compare the coupled CMR/CFD results with material response results obtained using traditional blowing corrections. Coupling CMS with CMR: A mechanical erosion model is currently being implemented in PATO to account for the additional mass removal induced by high shear conditions. The modeling process at each timestep consists of updating the mechanical properties as a function of temperature and computing the stress tensor and displacement fields of the material. Then, a failure criteria model determines the regions in which the stress exceeds the ultimate strength values resulting in mesh movement to account for mass removal. This model allows the material response simulation to compute the recession due to both oxidation and shear-induced erosion. The model is demonstrated by computing material response of sphere-cone arc jet samples. Surface Modeling Capabilities: NuSil, a silicone-based coating, was sprayed onto the MSL and Mars 2020 heatshields to mitigate shedding of phenolic dust. To better understand the effects of the NuSil coating on the material response, a novel model has been implemented in PATO. In this model, the equilibrium of the charred NuSil surface is modeled as pure silica, and a constant offset, inspired by the classical spallation model, is added to the the char blowing rate and wall enthalpy to reproduce HyMETS experimental results. The model has also been used to estimate the 3D material response of the MSL heatshield. Unified Solver: In addition to the iterative loose coupling approach mentioned above, a multiphase unified solver is being developed to couple the environment (plain-fluid phase) and the porous-material phase. The solver is based on the volume averaged conservation of mass, momentum, and energy for the macroscale with closure models which include microscale effects through effective physicochemical properties. The unified solver has been used to compute flow through a porous plug and solve the Beavers and Joseph problem. Since the strong coupling between phases is inherent to this solver, modeling assumptions present in other coupling methods of material response are mitigated. This strategy also makes it feasible to capture the competition between surface and volume ablation in the same computational domain, which is usually not possible with other coupling approaches.

Material Response↗
DOE OSTI2014

Transverse coupling property of beam from ECR ion sources

Experimental evidence of the property of transverse coupling of beam from Electron Cyclotron Resonance (ECR) ion source is presented. It is especially of interest for an ECR ion source, where the cross section of extracted beam is not round along transport path due to the magnetic confinement configuration. When the ions are extracted and accelerated through the descending axial magnetic field at the extraction region, the horizontal and vertical phase space strongly coupled. In this study, the coupling configuration between the transverse phase spaces of the beam from ECR ion source is achieved by beam back-tracking simulation based on the measurements. The reasonability of this coupling configuration has been proven by a series of subsequent simulations.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRSDate not supplied

Recent Advancements in the PATO Material Response Code

Introduction: Predicting the complicated multiphysics phenomena during atmospheric entry requires high-fidelity modeling tools to refine estimates of mission risks during entry. To this end, new capabilities are being added to the Porous-material Analysis Toolbox based on OpenFOAM (PATO) [1,2,3]. PATO is an open-source software for Computational Material Response (CMR) of reactive porous materials submitted to high-temperature environments. The objective of this work is to highlight current efforts to add to and improve upon the modeling capabilities of PATO. These include efforts to loosely couple PATO with other discipline specialized codes including hypersonic Computational Fluid Dynamics (CFD), to assess the interaction effects between pyrolysis gas blowing and the boundary layer, and Computational Solid Mechanics (CSM), to address modeling of mechanical erosion. Other refinements include surface phenomena modeling capabilities to address the effects of silicone-based coatings applied to the TPS during flight preparation, and a unified multiphase solver for a mixed porous-material and plain-fluid domain. Coupling CMR with CFD (CMR/CFD): A loose coupling between PATO and the Data Parallel Line Relaxation (DPLR) [4] CFD code has been achieved by making use of a blowing boundary condition at the heatshield surface available in DPLR. Starting with heat flux estimates with no pyrolysis gas blowing at the surface, blowing gases are computed by the CMR and passed to the CFD such that aerothermal properties of the environment can be recomputed for a new CMR computation. This leads to an iterative process which is supplemented with an estimate of the radiative heat flux using the Nonequilibrium air radiation (NEQAIR) [5] program. The entire iterative process is illustrated in Figure 1. This coupling strategy has been utilized in computing the MSL material response. The goal is to compare the coupled CMR/CFD results with material response results obtained using traditional blowing corrections. Coupling CMS with CMR: A mechanical erosion model is currently being implemented in PATO to account for the additional mass removal induced by high shear conditions. The modeling process at each timestep consists of updating the mechanical properties as a function of temperature and computing the stress tensor and displacement fields of the material. Then, a failure criteria model determines the regions in which the stress exceeds the ultimate strength values resulting in mesh movement to account for mass removal. This model allows the material response simulation to compute the recession due to both oxidation and shear-induced erosion. The model is demonstrated by computing material response of sphere-cone arc jet samples. Surface Modeling Capabilities: NuSil, a silicone-based coating, was sprayed onto the MSL and Mars 2020 heatshields to mitigate shedding of phenolic dust. To better understand the effects of the NuSil coating on the material response, a novel model has been implemented in PATO. In this model, the equilibrium of the charred NuSil surface is modeled as pure silica, and a constant offset, inspired by the classical spallation model, is added to the the char blowing rate and wall enthalpy to reproduce HyMETS experimental results. The model has also been used to estimate the 3D material response of the MSL heatshield [6]. Unified Solver: In addition to the iterative loose coupling approach mentioned above, a multiphase unified solver is being developed to couple the environment (plain-fluid phase) and the porous-material phase. The solver is based on the volume averaged conservation of mass, momentum, and energy for the macroscale with closure models which include microscale effects through effective physicochemical properties. The unified solver has been used to compute flow through a porous plug and solve the Beavers and Joseph problem [7]. Since the strong coupling between phases is inherent to this solver, modeling assumptions present in other coupling methods of material response are mitigated. This strategy also makes it feasible to capture the competition between surface and volume ablation in the same computational domain, which is usually not possible with other coupling approaches.

Thermal Protection Systems↗
DOE OSTI2020

Transverse momentum broadening of a jet in quark-gluon plasma: an open quantum system EFT

We utilize the technology of open quantum systems in conjunction with the recently developed effective field theory for forward scattering to address the question of massless jet propagation through a weakly-coupled quark-gluon plasma in thermal equilibrium. We discuss various possible hierarchies of scales that may appear in this problem, by comparing thermal scales of the plasma with relevant scales in the effective field theory. Starting from the Lindblad equation, we derive and solve a master equation for the trans- verse momentum distribution of a massless quark jet, at leading orders both in the strong coupling and in the power counting of the effective field theory. Markovian approximation is justified in the weak coupling limit. Using the solution to the master equation, we study the transverse momentum broadening of a jet as a function of the plasma temperature and the time of propagation. We discuss the physical origin of infrared sensitivity that arises in the solution and a way to handle it in the effective field theory formulation. We suspect that the final measurement constraint can only cut-off leading infrared singularities and the solution to the Markovian master equation resums a logarithmic series. This work is a stepping stone towards understanding jet quenching and jet substructure observables on both light and heavy quark jets as probes of the quark-gluon plasma.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Final report

Conductivity and Magnetism in Strongly Coupled Quantum Dot Solids. One outcome of the project is the discovery of a rather universal 1/f noise magnitude in electrical transport across nanocrystals. The noise is extensive in the number of dots in the device, and inversely proportional to the interdot resistance. The other outcome is a study of the magneto-resistance of light and heavy doped chalcogenides semiconductor quantum dots with Manganese. Strong MR was observed at low temperature in n-doped Mn doped quantum dot films, and this was attributed to the formation of magnetic polarons.

1/f noise↗
NASA NTRS1994

Coupling of ELF/ULF energy from lightning and MeV particles to the middle atmosphere, inosphere, and global circuit

In an attempt to explain numerous atmospheric electrical phenomena, the elements of the global electrical circuit are reexamined. In addition to being a 'quasi-static 'DC' generator' and source of radiated energy at VLF and higher, the thunderstorm is found to be a pulse generator, with most of the external energy contained in ELF and ULF pulse currents to the ionosphere (and Earth). The pulse energy is found to deposit largely in the middle atmosphere above the thunderstorm. The VLF and above components are well understood, as are the ULF components due to the conductivity gradient. However, a previously poorly understood ELF component on the millsecond timescale, or 'slow tail,' contains a large fraction of the electrical energy. This component couples strongly to the ionosphere and also launches a unipolar transverse electromagnetic (TEM) wavelet in the radial Earth-ionosphere transmission line. The increase in charge with distance associated with such wavelets, and their ensemble sum at a point, may explain some large mesospheric 'DC' fields but there are still difficulties explaining other than rare occurrences, except for antipodal reconvergence. These millisecond duration unipolar wavelets also coupled to the ionosphere and may trigger other lightning at a distance. A schema is elucidated by which the charge of MeV particles deposited in the middle atmosphere persists for much longer than the local relaxation time. This also gives rise to unipolar waves of global extent which may explain lower-latitude field perturbations associated with solar/geomagnetic events.

Hale, Leslie C.↗