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At least 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Mechanism of transport and distribution of organic solvents in blood

Little is known about the mechanism of transport and distribution of volatile organic compounds in blood. Studies were conducted on five typical organic solvents to investigate how these compounds are transported and distributed in blood. Groups of four to five rats were exposed for 2 hr to 500 ppm of n-hexane, toluene, chloroform, methyl isobutyl ketone (MIBK), or diethyl ether vapor; 94, 66, 90, 51, or 49%, respectively, of these solvents in the blood were found in the red blood cells (RBCs). Very similar results were obtained in vitro when aqueous solutions of these solvents were added to rat blood. In vitro studies were also conducted on human blood with these solvents; 66, 43, 65, 49, or 46%, respectively, of the added solvent was taken up by the RBCs. These results indicate that RBCs from humans and rats exhibited substantial differences in affinity for the three more hydrophobic solvents studied. When solutions of these solvents were added to human plasma and RBC samples, large fractions (51-96%) of the solvents were recovered from ammonium sulfate-precipitated plasma proteins and hemoglobin. Smaller fractions were recovered from plasma water and red cell water. Less than 10% of each of the added solvents in RBC samples was found in the red cell membrane ghosts. These results indicate that RBCs play an important role in the uptake and transport of these solvents. Proteins, chiefly hemoglobin, are the major carriers of these compounds in blood. It can be inferred from the results of the present study that volatile lipophilic organic solvents are probably taken up by the hydrophobic sites of blood proteins.

Solvents/administration & dosage/metabolism/pharma↗
DOE OSTI2023

Probing FeSi, a d -electron topological Kondo insulator candidate, with magnetic field, pressure, and microwaves

Recently, evidence for a conducting surface state (CSS) below 19 K was reported for the correlated d -electron small gap semiconductor FeSi. In the work reported herein, the CSS and the bulk phase of FeSi were probed via electrical resistivity ρ measurements as a function of temperature T , magnetic field B to 60 T, and pressure P to 7.6 GPa, and by means of a magnetic field-modulated microwave spectroscopy (MFMMS) technique. The properties of FeSi were also compared with those of the Kondo insulator SmB 6 to address the question of whether FeSi is a d -electron analogue of an f -electron Kondo insulator and, in addition, a “topological Kondo insulator” (TKI). The overall behavior of the magnetoresistance of FeSi at temperatures above and below the onset temperature T S = 19 K of the CSS is similar to that of SmB 6 . The two energy gaps, inferred from the ρ( T ) data in the semiconducting regime, increase with pressure up to about 7 GPa, followed by a drop which coincides with a sharp suppression of T S . Several studies of ρ( T ) under pressure on SmB 6 reveal behavior similar to that of FeSi in which the two energy gaps vanish at a critical pressure near the pressure at which T S vanishes, although the energy gaps in SmB 6 initially decrease with pressure, whereas in FeSi they increase with pressure. The MFMMS measurements showed a sharp feature at T S ≈ 19 K for FeSi, which could be due to ferromagnetic ordering of the CSS. However, no such feature was observed at T S ≈ 4.5 K for SmB 6 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

State-to-State Molecular Reactions in the Ultracold Regime (Final Scientific Report)

We have achieved the proposed goal to experimentally probe the AB + CD and AB + C types of reactions with state-to-state resolution, which we also compared to advanced theoretical calculations to help elucidate the role of quantum mechanics in the processes of bond breakage and formation. Our approach uses reactants that are prepared at ultracold temperatures (< 1µK) such that the quantum effects of translational motion are an important factor. Specific example reactions, including the potassium-rubidium metathesis reaction KRb + KRb → K 2 + Rb 2 as well as the atom exchange reaction Rb + KRb → Rb2 + K, are chosen because the technology of quantum internal and motional state control of these types of molecules is particularly advanced. The results for the entire funding period are fruitful. For the majority of this grant, we have constructed a one-of-the-kind quantum degenerate gas apparatus that integrates ion detection and velocity map imaging capabilities, allowing us to explore the KRb + KRb → K 2 + Rb 2 bimolecular reaction in detail. Specifically, we first verified such a reaction indeed proceed at ultracold temperatures by direct detection of reaction products. We then mapped out the complete product state distribution, which was compared to a state-counting model based on statistical theory. Our results show an overall agreement with the statistical state counting model, but also reveal several deviating state-pairs. An exact quantum calculation for molecule-molecule collisions, that is needed to understand these deviations, is however beyond the current state-of-the-art. Beside scrutinizing the reaction products, we also directly observe the reaction intermediate complex, which was quite a surprise to us. The intermediate complexes are long-lived and can interact with the inferred light that we use to trap the ultracold gas. After molecule-molecule collisions, we then explored the more theoretically tractable Rb + KRb reaction, which is endothermic. Surprisingly, we observed an exceedingly long-lived KRb$^*_2$ collisional complexes, with our experimentally measured complex lifetime deviating from conventional theoretical calculations by five orders of magnitude. This discrepancy has motivated many explorations of possible underlying causes, though no model yet captures this phenomenon completely. In the final year and the work that continues today, we extend upon these atom-molecule collision experiments to explore the origin of the long-lived KRb$^*_2$ complex lifetime and develop means to control the outcome of the reaction complex. The 5-year funded work advanced our understanding of chemical reactions at the lowest possible temperatures and at the same time opened up many new questions that are beyond our initial imaginations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Physics guided machine learning using simplified theories

Recent applications of machine learning, in particular deep learning, motivate the need to address the generalizability of the statistical inference approaches in physical sciences. In this Letter, we introduce a modular physics guided machine learning framework to improve the accuracy of such data-driven predictive engines. The chief idea in our approach is to augment the knowledge of the simplified theories with the underlying learning process. To emphasize their physical importance, our architecture consists of adding certain features at intermediate layers rather than in the input layer. To demonstrate our approach, we select a canonical airfoil aerodynamic problem with the enhancement of the potential flow theory. We include the features obtained by a panel method that can be computed efficiently for an unseen configuration in our training procedure. By addressing the generalizability concerns, our results suggest that the proposed feature enhancement approach can be effectively used in many scientific machine learning applications, especially for the systems where we can use a theoretical, empirical, or simplified model to guide the learning module.

42 ENGINEERING↗
DOE OSTI2025

How Solvent Mediates the Catalytic Fate of 2-Methoxyphenol in Hydrodeoxygenation Catalysis?

Kinetic and isotopic assessments combined with theoretical calculations shed light on the mechanistic differences in terms of the number of hydrogen addition steps and the electronic charges of reactive hydrogen in the catalytic sequence leading to the Ar−OCH 3 scission of 2-methoxyphenol occurring at various interfaces of vapor−Ru, cyclohexane−Ru, and water−Ru. At vapor−Ru and cyclohexane−Ru interfaces, the initial hydrogen adatom (H*) additions on the phenyl ring disrupt its aromaticity, as a step required to occur before kinetically relevant Ar−OCH 3 scission on an ensemble of Ru sites. The number of H* addition events prerequisite to the formation of the kinetically relevant Ar−OCH 3 scission transition state, however, is larger at the cyclohexane−Ru interface than those at the vapor−Ru and water−Ru interfaces. The preferential solvation of 2-methoxyphenol derived reaction precursors and H* weakens their adsorption on Ru sites, which leads to a decrease in the activation barrier for the third H* addition step and in turn a larger number of H* additions. At the water−Ru interface, water as a polar protic solvent promotes the Ar−OCH 3 scission by enabling a mechanistically distinct catalytic route an adjacent water molecule from the solvent layer assists with the intramolecular proton shuttling from the hydroxyl group (−OH) to the vicinal methoxy group (−OCH 3 ) of 2-methoxyphenol, evolving a highly charged transition state that is further stabilized by the water solvent layer, thereby leading to Ar−OCH 3 scission rate constants that are much higher than those at the vapor−Ru interface and, when comparing at the same H 2 chemical potential, higher Ar−OCH 3 scission turnovers. Furthermore, these distinct mechanistic details of the Ar−OCH 3 scission at various reaction interfaces, inferred from experiment and theory, illustrate how a solvent either solvates reaction intermediates and transition states or directly participates in the formation of kinetically relevant transition states, leading to changes in the free energy landscape, thus rewriting the catalytic fates in hydrodeoxygenation reactions.

09 BIOMASS FUELS↗
DOE OSTI2021

Astrophysical and Theoretical Physics Implications from Multimessenger Neutron Star Observations

Here, the Neutron Star Interior Composition Explorer (NICER) recently measured the mass and equatorial radius of the isolated neutron star PSR J0030+0451. We use these measurements to infer the moment of inertia, the quadrupole moment, and the surface eccentricity of an isolated neutron star for the first time, using relations between these quantities that are insensitive to the unknown equation of state of supranuclear matter. We also use these results to forecast the moment of inertia of neutron star A in the double pulsar binary J0737-3039, a quantity anticipated to be directly measured in the coming decade with radio observations. Combining this information with the measurement of the tidal Love number with LIGO/Virgo observations, we propose and implement the first theory-agnostic and equation-of-state-insensitive test of general relativity. Specializing these constraints to a particular modified theory, we find that consistency with general relativity places the most stringent constraint on gravitational parity violation to date, surpassing all other previously reported bounds by 7 orders of magnitude and opens the path for a future test of general relativity with multimessenger neutron star observations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

A mathematical framework for ejecta cloud dynamics with application to source models and piezoelectric mass measurements

We present a mathematical framework for describing the dynamical evolution of an ejecta cloud generated by a generic ejecta source model. We consider a piezoelectric sensor fielded in the path of an ejecta cloud, for experimental configurations in which the ejecta are created at a singly shocked planar surface and fly ballistically through vacuum to the stationary sensor. To do so, we introduce the concept of a time- and velocity-dependent ejecta “areal mass function.” We derive expressions for the analytic (“true”) accumulated ejecta areal mass at the sensor and the measured (“inferred”) value obtained via the standard method for analyzing piezoelectric voltages. In this way, we derive an exact expression and upper bound for the error imposed upon a piezoelectric ejecta mass measurement (in a perfect system) by the assumption of instantaneous creation, which is commonly required for momentum diagnostic analyses. This error term is zero for truly instantaneous source models; otherwise, the standard piezoelectric analysis is guaranteed to overestimate the true mass. When combined with a piezoelectric dataset, this framework provides a unique solution for the ejecta particle velocity distribution, subject to the assumptions inherent in the data analysis. The framework also leads to strong boundary conditions that any ejecta source model must satisfy in order to be consistent with apparently global properties of piezoelectric measurements from a wide range of experiments. We demonstrate this methodology by applying it to the Richtmyer–Meshkov instability+self-similar velocity distribution ejecta source model currently under development at Los Alamos National Laboratory.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Plant organic matter inputs exert a strong control on soil organic matter decomposition in a thawing permafrost peatland

Peatlands are climate critical carbon (C) reservoirs that could become a C source under continued warming. A strong relationship between plant tissue chemistry and the soil organic matter (SOM) that fuels C gas emissions is inferred, but rarely examined at the molecular level. Here we compared Fourier transform infrared (FT-IR) spectroscopy measurements of solid phase functionalities in plants and SOM to ultra-high-resolution mass spectrometric analyses of plant and SOM water extracts across a palsa-bog-fen thaw and moisture gradient in an Arctic peatland. From these analyses we calculated the C oxidation state (NOSC), a measure which can be used to assess organic matter quality. Palsa plant extracts had the highest NOSC, indicating high quality, whereas extracts of Sphagnum, which dominated the bog, had the lowest NOSC. The percentage of plant compounds that are less bioavailable and accumulate in the peat, increases from palsa (25%) to fen (41%) to bog (47%), reflecting the pattern of percent Sphagnum cover. The pattern of NOSC in the plant extracts was consistent with the high number of consumed compounds in the palsa and low number of consumed compounds in the bog. However, in the FT-IR analysis of the solid phase bog peat, carbohydrate content was high implying high quality SOM. Here, we explain this discrepancy as the result of low solubilization of bog SOM facilitated by the low pH in the bog which makes the solid phase carbohydrates less available to microbial decomposition. Plant-associated condensed aromatics, tannins, and lignin-like compounds declined in the unsaturated palsa peat indicating decomposition, but lignin-like compounds accumulated in the bog and fen peat where decomposition was presumably inhibited by the anaerobic conditions. A molecular-level comparison of the aboveground C sources and peat SOM demonstrates that climate-associated vegetation shifts in peatlands are important controls on the mechanisms underlying changing C gas emissions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Kinetics vs Thermodynamics: Engineering Photoredox Reactivity from an Upper Excited State of Fe II

Ultrafast deactivation of metal-to-ligand charge-transfer (MLCT) states into low-lying metal-centered states has long limited the utility of first-row transition-metal complexes in a broad range of applications, including photoredox catalysis. Here we bypass such limitations using a Fe II -pyridinium carbene complex to enable electron transfer reactivity directly from a higher-lying MLCT state. Time-resolved spectroscopic data revealed that the higher-energy MLCT manifold relaxes to lower-lying metal-centered states with a time constant of ca. 3 ps. The nature of the metal-centered (MC) excited state as a 3 MC (i.e., S = 1) was inferred from variable-temperature transient absorption studies. These experiments also revealed that the ground-state recovery process occurs at or very near the “Marcus barrierless regime”, thereby allowing for an estimate of its excited-state redox potential. The detailed picture of the energetics of this compound that emerged enabled fine-tuning of competing thermodynamic and kinetic pathways to effect electron transfer from the higher-energy MLCT excited state prior to relaxation to the ligand-field manifold. We believe these results open an unexplored landscape for the use of earth-abundant first-row transition-metal-based chromophores for applications in light-to-chemical energy conversion.

charge transfer↗
DOE OSTI2021

Thermal decoupling of deuterium and tritium during the ICF shock-convergence phase

We report that a series of thin glass-shell shock-driven DT gas-filled capsule implosions was conducted at the OMEGA laser facility. These experiments generate conditions relevant to the central plasma during the shock-convergence phase of ablatively driven inertial confinement fusion (ICF) implosions. The spectral temperatures inferred from the DTn and DDn spectra are most consistent with a two-ion-temperature plasma, where the initial apparent temperature ratio, $\frac{T_T}{T_P}$, is 1.5. This is an experimental confirmation of the long-standing conjecture that plasma shocks couple energy directly proportional to the species mass in multi-ion plasmas. The apparent temperature ratio trend with equilibration time matches expected thermal equilibration described by hydrodynamic theory. This indicates that deuterium and tritium ions have different energy distributions for the time period surrounding shock convergence in ignition-relevant ICF implosions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Unraveling the implications of finite specimen size on the interpretation of dynamic experiments for polycrystalline aluminum through direct numerical simulations

Normal and Pressure-shear plate impact (NPI and PSPI) experiments are popular experimental techniques for studying the mean-field macroscopic behavior of polycrystalline metals under high-rate dynamic loading. However, since both configurations rely upon geometry for subjecting the specimen to high strain rates, these experiments often involve a limited specimen size. Moreover, because of the inherent heterogeneities present within polycrystalline metals, it is difficult to ascertain if the size of the specimen and/or regions where measurements are made are sufficiently large for making representative inferences about the mean-field macroscopic properties from single-point velocity measurements. In the present study, we quantify the expected measurement variability on observable point measurements in NPI and PSPI experiments by carrying out direct numerical simulations (DNS) of statistically representative polycrystalline microstructures subjected to dynamic compression and compression-shear loading. In particular, we consider the role of specific material heterogeneities (e.g. the grain-to-grain difference in size, crystallographic orientation) on dispersion in the normal and transverse particle velocity records and on local fluctuations in key state variables (e.g. velocity, accumulated plastic strain) by incorporating these effects directly into a representative synthetic microstructure geometry and crystalline description of pure polycrystalline aluminum. The form of the present study is a large parametric investigation, consisting of ten ensembles of one hundred simulations. Each of the thousand simulations reflects a randomly realized synthetic microstructure in one of five cases of decreasing average grain size for the two loading configurations. Our analysis of the DNS results demonstrates that for both of these experimental configurations, the grain size directly correlates with the coefficient of variation (CV) in simulated point measurements, showing a convergent decrease in CV to zero (i.e. particle velocity record approaches the mean-field value) with decreasing grain size. Remarkably, the magnitude of variations in the particle velocity record is shown to be largest where the deviatoric stresses are most significant. In the case of NPI, this occurs at the elastic and plastic wavefront, whereas, in the case of PSPI, the magnitude of fluctuations are approximately constant throughout the experimental window time. The reasoning for the scatter in particle velocity due to the heterogeneous microstructure is demonstrated to be dependent on the mechanisms for accommodating deformation and on the interaction of reflection waves generated at sites of heterogeneities occurring at the scale of grains. Lastly, we develop a power-law description for the magnitude of scattering versus characteristic length, which provides a statistical framework for assessing the required number of grains per characteristic specimen dimension for minimizing scatter within these two experimental configurations (NPI, PSPI).

36 MATERIALS SCIENCE↗
NASA NTRS2010

Asteroidal Differentiation - The Record in Meteorites

Early in solar system history, an intense energy source modified the small rocky bodies that had accreted from nebular condensates. The consensus view is that this energy source was the decay of short-lived 26Al, perhaps with a contribution from short-lived 60Fe. Differentiated meteorites and primitive achondrites preserve records of the states of asteroids as differentiation was ending. Reading these records provides clues to the nature of the energy source and the mechanisms of differentiation. I will examine the records from the acapulcoite-lordanite clan, ureilites, main-group pallasites, magmatic iron meteorite groups, brachinites and howardite-eucrite-diogenite (HED) clan meteorites. The acapulcoite-lodranite clan and the ureilites contain evidence that their parent asteroids reached temperatures where basaltic melts were produced. The mineralogies of lodranites and ureilites are dominantly olivine and low-Ca pyroxene, and these meteorites are highly depleted in incompatible lithophile elements. The acapulcoite-lodranite and ureilite parent bodies were heated to the point where on the order of 20-30% melting had taken place, but there is no evidence for more extensive melting. Assuming a 26Al energy source, the implication is that transport of the Al-rich basalt out of the mantle outpaced radiogenic heating, and thus shut down further differentiation. Main-group pallasites, magmatic iron meteorites and HED clan meteorites, on the other hand, provide evidence for total or near total melting of asteroids. The silicate phase of pallasites is magnesian olivine; their minor and trace element contents suggest that they are refractory melting residues. The degree of melting was high, perhaps on the order of 80%. The compositions of the most Ir-rich magmatic irons suggest near total melting of the metallic phase, and thus high degrees of melting on their parent asteroids. The compositions of basaltic eucrites are most consistent with them being residues from the crystallization of a largely molten asteroid. For these meteorite groups, the rate of heating outpaced the rate at which the melt could be extracted from the interiors, again, assuming 26Al was the energy source. The nature of the heat engine and asteroidal differentiation processes will be discussed as they can be inferred from the petrology and composition of achondrites, irons and stony irons.

Mittlefehldt, David W.↗
DOE OSTI2020

Modeling the role of local crystallographic correlations in microstructures of Ti-6Al-4V using a correlated structure visco-plastic self-consistent polycrystal plasticity formulation

This paper presents a multi-level crystal plasticity-based simulation framework for modeling mechanical response and microstructure evolution of Ti-6Al-4V with α-lath/lamellar microstructures. Here, the model is a correlated structure visco-plastic self-consistent (CS-VPSC) formulation linking three scales: a single crystals micro-scale, a lath/lamellar colony meso-scale, and a lath/lamellar aggregate macro-scale. A selected hardening law for the evolution of critical resolved shear stress per slip system used in CS-VPSC is phenomenological. However, it adjusts the resistances of basal and prismatic slip systems based on the geometry of slip transfer between adjacent lamellae. Consistent with experimental evidences, the resolved shear stress on the pyramidal slip planes is dependent not only on the stress in the direction of slip but also on the two orthogonal shear stress components and the three normal stress components (non-Schmid effects). Electron backscatter diffraction (EBSD) data in conjunction with a procedure relying on α→β phase transformation is used to construct paired variants of α-laths/lamellae satisfying their local crystallographic correlations. The procedure fits volume fractions of individual laths/lamellae with the experimental EBSD data and selects a distribution of habit planes between adjacent variants with respect to the loading direction. The simulation framework is applied to interpret the deformation behavior in tension and compression along two sample directions of Ti-6Al-4V fabricated via laser powder bed fusion. Moreover, the model is used to simulate texture evolution during rolling of the material to large strains. It is demonstrated that the model is capable of predicting plastic anisotropy/asymmetry and the concomitant texture evolution. While the model reveals a significant effect of habit plane inclination with respect to the loading direction on yield stress, the comparison of the data and model predictions shows that a random distribution of habit planes fits the flow response. It is further inferred that the tension-compression asymmetry arises from the non-Schmid effects.

36 MATERIALS SCIENCE↗
NASA NTRS2017

Oxychlorine Species in Gale Crater and Broader Implications for Mars

Of 15 samples analyzed to date, the Sample Analysis at Mars (SAM) instrument on the Mars Science Laboratory (MSL) has detected oxychlorine compounds (perchlorate or chlorate) in 12 samples. The presence of oxychlorine species is inferred from the release of oxygen at temperatures less than 600degC and HCl between 350-850degC when a sample is heated to 850degC. The O2 release temperature varies with sample, likely caused by different cations, grain size differences, or catalytic effects of other minerals. In the oxychlorine-containing samples, perchlorate abundances range from 0.06 +/- 0.03 to 1.15 +/- 0.5 wt% Cl2O7 equivalent. Comparing these results to the elemental Cl concentration measured by the Alpha Particle X-ray Spectrometer (APXS) instrument, oxychlorine species account for 5-40% of the total Cl present. The variation in oxychlorine abundance has implications for their production and preservation over time. For example, the John Klein (JK) and Cumberland (CB) samples were acquired within a few meters of each other and CB contained approximately1.2 wt% Cl2O7 equivalent while JK had approximately 0.1 wt%. One difference between the two samples is that JK has a large number of veins visible in the drill hole wall, indicating more post-deposition alteration and removal. Finally, despite Cl concentrations similar to previous samples, the last three Murray formation samples (Oudam, Marimba, and Quela) had no detectable oxygen released during pyrolysis. This could be a result of oxygen reacting with other species in the sample during pyrolysis. Lab work has shown this is likely to have occurred in SAM but it is unlikely to have consumed all the O2 released. Another explanation is that the Cl is present as chlorides, which is consistent with data from the ChemCam (Chemical Camera) and CheMin (Chemistry and Mineralogy) instruments on MSL. For example, the Quela sample has approximately1 wt% elemental Cl detected by APXS, had no detectable O2 released, and halite (NaCl) has been tentatively identified in CheMin X-ray diffraction data. These data show that oxychlorines are likely globally distributed on Mars but the distribution is heterogenous depending on the perchlorate formation mechanism (production rate), burial, and subsequent diagenesis

Ming, Douglas W.↗
DOE OSTI2021

Adversarial sampling of unknown and high-dimensional conditional distributions

Many engineering problems require the prediction of realization-to-realization variability or a refined description of modeled quantities. In that case, it is necessary to sample elements from unknown high-dimensional spaces with possibly millions of degrees of freedom. While there exist methods able to sample elements from probability density functions (PDF) with known shapes, several approximations need to be made when the distribution is unknown. In this paper the sampling method, as well as the inference of the underlying distribution, are both handled with a data-driven method known as generative adversarial networks (GAN), which trains two competing neural networks to produce a network that can effectively generate samples from the training set distribution. In practice, it is often necessary to draw samples from conditional distributions. When the conditional variables are continuous, only one (if any) data point corresponding to a particular value of a conditioning variable may be available, which is not sufficient to estimate the conditional distribution. This work handles this problem using an a priori estimation of the conditional moments of a PDF. Herein, two approaches, stochastic estimation, and an external neural network are compared for computing these moments; however, any preferred method can be used. The algorithm is demonstrated in the case of the deconvolution of a filtered turbulent flow field. It is shown that all the versions of the proposed algorithm effectively sample the target conditional distribution with minimal impact on the quality of the samples compared to state-of-the-art methods. Additionally, the procedure can be used as a metric for the diversity of samples generated by a conditional GAN (cGAN) conditioned with continuous variables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Quantum model learning agent: characterisation of quantum systems through machine learning

Accurate models of real quantum systems are important for investigating their behaviour, yet are difficult to distil empirically. Here, we report an algorithm—the quantum model learning agent (QMLA)—to reverse engineer Hamiltonian descriptions of a target system. We test the performance of QMLA on a number of simulated experiments, demonstrating several mechanisms for the design of candidate Hamiltonian models and simultaneously entertaining numerous hypotheses about the nature of the physical interactions governing the system under study. QMLA is shown to identify the true model in the majority of instances, when provided with limited a priori information, and control of the experimental setup. Our protocol can explore Ising, Heisenberg and Hubbard families of models in parallel, reliably identifying the family which best describes the system dynamics. We demonstrate QMLA operating on large model spaces by incorporating a genetic algorithm to formulate new hypothetical models. The selection of models whose features propagate to the next generation is based upon an objective function inspired by the Elo rating scheme, typically used to rate competitors in games such as chess and football. In all instances, our protocol finds models that exhibit F 1 score ≥ 0.88 when compared with the true model, and it precisely identifies the true model in 72% of cases, whilst exploring a space of over 250 000 potential models. By testing which interactions actually occur in the target system, QMLA is a viable tool for both the exploration of fundamental physics and the characterisation and calibration of quantum devices.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Interplay between magnetism and superconductivity in UTe 2

Time-reversal symmetry breaking (TRSB) in UTe 2 was inferred from observations of a spontaneous Kerr response in the superconducting state after cooling in zero magnetic field, while a finite c-axis magnetic field training was further used to determine the nature of the nonunitary composite order parameter of this material. Here, we present an extensive study of the magnetic-field-trained Kerr effect, which unveils a unique critical state of pinned “ferromagnetic vortices.” We show that a remanent Kerr signal appears following the removal of a training magnetic field, which reflects the response to the TRSB order parameter and the external magnetic field through the paramagnetic susceptibility. Furthermore, this unambiguously demonstrates the importance of the magnetic fluctuations and their intimate relation to the composite order parameter. Focusing the beam on the center of the sample, we are able to accurately determine the maximum field that is screened by the critical state and the respective critical current. Measurements in the presence of magnetic field show the tendency of the superconductor to produce shielding currents that oppose the increase in vortex-induced magnetization due to the diverging paramagnetic susceptibility.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗