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DOE OSTI2025

Catalytic reduction of carbon dioxide to methanol over defect-laden hexagonal boron nitride: insights into reaction mechanisms

Abstract We present a density functional theory-based mechanistic understanding of CO 2 hydrogenation to value-added products on a nitrogen-vacancy (V N ) defect in hexagonal boron nitride ( dh -BN). Activation occurs through back-donation to the π * orbitals of CO 2 from the frontier orbitals (defect state) of the h- BN sheet that are localized near a nitrogen-vacancy. Subsequent hydrogenation to methanol (CH 3 OH) and formic acid (HCOOH) proceed through vacancy-facilitated co-adsorption of hydrogen and CO 2 . More importantly, our reaction pathway analyses complimented by microkinetic modeling indicate that dh -BN is potentially a low-temperature, selective catalyst for CO 2 reduction to methanol. Our findings are in agreement with experiments conducted in a mechanical reactor that show high selectivity towards methanol formation for CO 2 hydrogenation on defect induced h- BN.

Jiang, Tao (ORCID:0000000304197288)↗

DOE OSTI2015

Non-Gaussian structure of B-mode polarization after delensing

The B-mode polarization of the cosmic microwave background on large scales has been considered as a probe of gravitational waves from the cosmic inflation. Ongoing and future experiments will, however, suffer from contamination due to the B-modes of non-primordial origins, one of which is the lensing induced B-mode polarization. Subtraction of the lensing B-modes, usually referred to as delensing, will be required for further improvement of detection sensitivity of the gravitational waves. In such experiments, knowledge of statistical properties of the B-modes after delensing is indispensable to likelihood analysis particularly because the lensing B-modes are known to be non-Gaussian. In this paper, we study non-Gaussian structure of the delensed B-modes on large scales, comparing it with that of the lensing B-modes. In particular, we investigate the power spectrum correlation matrix and the probability distribution function (PDF) of the power spectrum amplitude. Assuming an experiment in which the quadratic delensing is an almost optimal method, we find that delensing reduces correlations of the lensing B-mode power spectra between different multipoles, and that the PDF of the power spectrum amplitude is well described as a normal distribution function with a variance larger than that in the case of a Gaussian field. These features are well captured by an analytic model based on the 4th order Edgeworth expansion. As a consequence of the non-Gaussianity, the constraint on the tensor-to-scalar ratio after delensing is degraded within approximately a few percent, which depends on the multipole range included in the analysis.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

An improved current potential method for fast computation of stellarator coil shapes

Several fast methods for computing stellarator coil shapes are compared, including the classical NESCOIL procedure, its generalization using truncated singular value decomposition, and a Tikhonov regularization approach we call REGCOIL in which the squared current density is included in the objective function. Considering W7-X and NCSX geometries, and for any desired level of regularization, we find the REGCOIL approach simultaneously achieves lower surface-averaged and maximum values of both current density (on the coil winding surface) and normal magnetic field (on the desired plasma surface). This approach therefore can simultaneously improve the free-boundary reconstruction of the target plasma shape while substantially increasing the minimum distances between coils, preventing collisions between coils while improving access for ports and maintenance. The REGCOIL method also allows finer control over the level of regularization, it preserves convexity to ensure the local optimum found is the global optimum, and it eliminates two pathologies of NESCOIL: the resulting coil shapes become independent of the arbitrary choice of angles used to parameterize the coil surface, and the resulting coil shapes converge rather than diverge as Fourier resolution is increased. We therefore contend that REGCOIL should be used instead of NESCOIL for applications in which a fast and robust method for coil calculation is needed, such as when targeting coil complexity in fixed-boundary plasma optimization, or for scoping new stellarator geometries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

The PDF perspective on the tracer-matter connection: Lagrangian bias and non-Poissonian shot noise

ABSTRACT We study the connection of matter density and its tracers from the probability density function (PDF) perspective. One aspect of this connection is the conditional expectation value 〈δtracer|δm〉 when averaging both tracer and matter density over some scale. We present a new way to incorporate a Lagrangian bias expansion of this expectation value into standard frameworks for modelling the PDF of density fluctuations and counts-in-cells statistics. Using N-body simulations and mock galaxy catalogues we confirm the accuracy of this expansion and compare it to the more commonly used Eulerian parametrization. For haloes hosting typical luminous red galaxies, the Lagrangian model provides a significantly better description of 〈δtracer|δm〉 at second order in perturbations. A second aspect of the matter-tracer connection is shot-noise, i.e. the scatter of tracer density around 〈δtracer|δm〉. It is well known that this noise can be significantly non-Poissonian and we validate the performance of a more general, two-parameter shot-noise model for different tracers and simulations. Both parts of our analysis are meant to pave the way for forthcoming applications to survey data.

Friedrich, Oliver↗

DOE OSTI2021

Absorption properties of graphene quantum dots under ultrashort optical pulses

Here, we study the interaction of graphene quantum dots (GQDs) with ultrashort and strong optical pulses theoretically. An important characteristic of such interaction is the energy accumulated by GQDs after the pulse. We show that the GQD absorbance has a highly nonlinear dependence on the field amplitude. At small-field amplitudes, the absorbance strongly depends on the frequency of the pulse and the band gap of a QD, i.e., its size. At large-field amplitudes, ~1 V/Å, the absorbance has a weak nonmonotonic dependence on the size of the dot with its maximum value of ≈ 4.5 % realized for GQD consisting of ≈ 60 atoms. As a function of the field amplitude, the absorbance also has a maximum, the position of which depends on the size of the dot.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Quantum Paraelastic Two-Dimensional Materials

We study the elastic energy landscape of two-dimensional tin oxide (SnO) monolayers and demonstrate a transition temperature of Tc=8.5±1.8K using ab initio molecular dynamics (MD) that is close to the value of the elastic energy barrier J derived from T=0K density functional theory calculations. The power spectra of the velocity autocorrelation throughout the MD evolution permit identifying soft phonon modes likely responsible for the structural transformation. The mean atomic displacements obtained from a Bose-Einstein occupation of the phonon modes suggest the existence of a quantum paraelastic phase that could be tuned with charge doping: SnO monolayers could be 2D quantum paraelastic materials with a charge-tunable quantum phase transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

WKB Estimate of Bilayer Graphene’s Magic Twist Angles

We report that graphene bilayers exhibit zero-energy flatbands at a discrete series of magic twist angles. In the absence of intrasublattice interlayer hopping, zero-energy states satisfy a Dirac equation with a non-Abelian SU(2) gauge potential that cannot be diagonalized globally. We develop a semiclassical WKB approximation scheme for this Dirac equation by introducing a dimensionless Planck’s constant proportional to the twist angle, solving the linearized Dirac equation around AB and BA turning points, and connecting Airy function solutions via bulk WKB wave functions. We find zero-energy solutions at a discrete set of values of the dimensionless Planck’s constant, which we obtain analytically. Our analytic flatband twist angles correspond closely to those determined numerically in previous work.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Generalized Quantum Signal Processing

Quantum signal processing (QSP) and quantum singular value transformation (QSVT) currently stand as the most efficient techniques for implementing functions of block-encoded matrices, a central task that lies at the heart of most prominent quantum algorithms. However, current QSP approaches face several challenges, such as the restrictions imposed on the family of achievable polynomials and the difficulty of calculating the required phase angles for specific transformations. In this paper, we present a generalized quantum signal processing (GQSP) approach, employing general SU(2) rotations as our signal-processing operators, rather than relying solely on rotations in a single basis. Our approach lifts all practical restrictions on the family of achievable transformations, with the sole remaining condition being that | P | ≤ 1 , a restriction necessary due to the unitary nature of quantum computation. Furthermore, GQSP provides a straightforward recursive formula for determining the rotation angles needed to construct the polynomials in cases where P and Q are known. In cases where only P is known, we provide an efficient optimization algorithm capable of identifying in under a minute of GPU time, a corresponding Q for polynomials of degree on the order of 10 7 . We further illustrate GQSP simplifies QSP-based strategies for Hamiltonian simulation, offer an optimal solution to the ϵ -approximate fractional query problem that requires O ( ( 1 / δ ) + log ( 1 / ϵ ) ) queries to perform where O ( 1 / δ ) is a proved lower bound, and introduces novel approaches for implementing bosonic operators. Moreover, we propose a novel framework for the implementation of normal matrices, demonstrating its applicability through synthesis of diagonal matrices, as well as the development of a new algorithm for convolution through synthesis of circulant matrices using only O ( d log N + log 2 N ) 1 and 2-qubit gates for a filter of lengths d . Published by the American Physical Society 2024

Motlagh, Danial↗

DOE OSTI2025

Distributed Stochastic Optimization of a Neural Representation Network for Time-Space Tomography Reconstruction

4D time-space reconstruction of dynamic events or deforming objects using X-ray computed tomography (CT) is an important inverse problem in non-destructive evaluation. Conventional back-projection based reconstruction methods assume that the object remains static for the duration of several tens or hundreds of X-ray projection measurement images (reconstruction of consecutive limited-angle CT scans). However, this is an unrealistic assumption for many in-situ experiments that causes spurious artifacts and inaccurate morphological reconstructions of the object. To solve this problem, we propose to perform a 4D time-space reconstruction using a distributed implicit neural representation (DINR) network that is trained using a novel distributed stochastic training algorithm. Our DINR network learns to reconstruct the object at its output by iterative optimization of its network parameters such that the measured projection images best match the output of the CT forward measurement model. Here, we use a forward measurement model that is a function of the DINR outputs at a sparsely sampled set of continuous valued 4D object coordinates. Unlike previous neural representation architectures that forward and back propagate through dense voxel grids that sample the object's entire time-space coordinates, we only propagate through the DINR at a small subset of object coordinates in each iteration resulting in an order-of-magnitude reduction in memory and compute for training. DINR leverages distributed computation across several compute nodes and GPUs to produce high-fidelity 4D time-space reconstructions. We use both simulated parallel-beam and experimental cone-beam X-ray CT datasets to demonstrate the superior performance of our approach.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Reduced dose measurement of absolute myocardial blood flow using dynamic SPECT imaging in a porcine model

Purpose: Absolute myocardial blood flow (MBF) and myocardial flow reserve (MFR) measurements provide important additional information over traditional relative perfusion imaging. Recent advances in camera technology have made this possible with single-photon emission tomography (SPECT). Low dose protocols are desirable to reduce the patient radiation risk; however, increased noise may reduce the accuracy of MBF measurements. The authors studied the effect of reducing dose on the accuracy of dynamic SPECT MBF measurements. Methods: Nineteen 30–40 kg pigs were injected with 370 + 1110 MBq of Tc-99m sestamibi or tetrofosmin or 37 + 111 MBq of Tl-201 at rest + stress. Microspheres were injected simultaneously to measure MBF. The pigs were imaged in list-mode for 11 min starting at the time of injection using a Discovery NM 530c camera (GE Healthcare). Each list file was modified so that 3/4, 1/2, 1/4, 1/8, 1/16, and 1/32 of the original counts were included in the projections. Modified projections were reconstructed with CT-based attenuation correction and an energy window-based scatter correction and analyzed with FlowQuant kinetic modeling software using a 1-compartment model. A modified Renkin-Crone extraction function was used to convert the tracer uptake rate K1 to MBF values. The SPECT results were compared to those from microspheres. Results: Correlation between SPECT and microsphere MBF values for the full injected activity was r ≥ 0.75 for all 3 tracers and did not significantly degrade over all count levels. The mean MBF and MFR and the standard errors in the estimates were not significantly worse than the full-count data at 1/4-counts (Tc99m-tracers) and 1/2-counts (Tl-201). Conclusions: Dynamic SPECT measurement of MBF and MFR in pigs can be performed with 1/4 (Tc99m-tracers) or 1/2 (Tl-201) of the standard injected activity without significantly reducing accuracy and precision.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

SU-G-TeP1-10: Predicting Photon Percentage Depth Dose From Profile Due to Changes in Beam Quality

Purpose: To predict photon percentage depth dose (PDD) from profile due to a change in flattened (FF) and flattening-filter-free (FFF) beam quality. Methods: 6MV photon beam PDDs and profiles in a 3D water tank (3DW) and profiles in an ionization chamber array (ICP) were collected for different field sizes and depths with FF and FFF beams in a Versa HD (Elekta Ltd.). The energy was adjusted by changing the bending magnet current (BMC) ±15% from the clinical beam (6MV) in 5% increments. For baseline establishment, PDDs(depth≥3cm) were parameterized with bi-exponential functions and the PDD 20 to 10cm ratios (PDD{sub 20,10}) were calculated. Then, the FF profile at 10cm from the central axis (Pr{sub 10}) and the slope of the FFF central linear region (SFFF) were calculated. Calibration curves were established: (1) change in Pr{sub 10} and SFFF as functions of the change in PDD{sub 20,10} and (2) change in PDD(depth=3, 15 and 30cm) as function of the change in PDD{sub 20,10}. The differences between Pr{sub 10} and SFFF from baseline were calculated and, from calibration curves, changes in PDD{sub 20,10} and PDD(depth=3, 15 and 30cm) were obtained. Then, absolute PDD(depth=3, 15 and 30cm) values were input into a least-square-optimization algorithm to calculate the bi-exponential function’s optimal coefficients and generate the PDD(depths≥3cm). Results: The change in PDD{sub 20,10} relative to baseline increased (<±4%) with BMC. Pr{sub 10} increased (±6%) and SFFF decreased (±11%) with BMC. Relative differences between measured and calculated (i.e. PDD calculation from Pr{sub 10} and SFFF) PDDs were less than 1%. Results apply to FF and FFF beams measured in 3DW and ICP. Conclusion: Pr{sub 10} and SFFF are more sensitive than PDD to changes in beam energy and PDD information can be accurately generated from them. With known 3DW and ICP profile relationship, ICP can be used to obtain PDD for current photon beam.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2016

Sci-Sat AM: Radiation Dosimetry and Practical Therapy Solutions - 06: Investigation of an absorbed dose to water formalism for a miniature low-energy x-ray source

Purpose: We present a formalism for calculating the absorbed dose to water from a miniature x-ray source (The INTRABEAM system, Carl Zeiss), using a parallel-plate ionization chamber calibrated in terms of air-kerma. Monte Carlo calculations were performed to derive a chamber conversion factor (C{sub Q}) from reference air-kerma to dose to water for the INTRABEAM. C{sub Q} was investigated as a function of depth in water, and compared with the manufacturer’s reported value. The effect of chamber air cavity dimension tolerance was also investigated. Methods: Air-kerma (A{sub k}) from a reference beam was calculated using the EGSnrc user code cavity. Using egs-chamber, a model of a PTW 34013 parallel-plate ionization chamber was created according to manufacturer specifications. The dose to the chamber air cavity (D{sub gas}) was simulated both in-air (with reference beam) and in-water (with INTRABEAM source). Dose to a small water voxel (D{sub w}) was also calculated. C{sub Q} was derived from these quantities. Results: C{sub Q} was found to vary by up to 15% (1.30 vs 1.11) between chamber dimension extremes. The agreement between chamber C{sub Q} was found to improve with increasing depth in water. However, in all cases investigated, C{sub Q} was larger than the manufacturer reported value of 1.054. Conclusions: Our results show that cavity dimension tolerance has a significant effect on C{sub Q}, with differences as large as 15%. In all cases considered, C{sub Q} was found to be larger than the reported value of 1.054. This suggests that the recommended calculation underestimates the dose to water.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2019

Nearly quantized conductance plateau of vortex zero mode in an iron-based superconductor

Majorana zero modes (MZMs) are spatially-localized zero-energy fractional quasiparticles with non-Abelian braiding statistics that hold promise for topological quantum computing. Owing to the particle-antiparticle equivalence, MZMs reflect quantized conductance at low temperature. By utilizing variable-tunnel-coupled scanning tunneling spectroscopy, we study tunneling conductance of vortex bound states on FeTe 0.55 Se 0.45 superconductors. Here, we report observations of conductance plateaus as a function of tunnel coupling for zero-energy vortex bound states with values close to or even reaching the 2 e 2 / h quantum conductance (here e is the electron charge and h is Planck’s constant). In contrast, no plateaus were observed on either finite energy vortex bound states or in the continuum of electronic states outside the superconducting gap. This behavior of the zero-mode conductance confirms the existence of MZMs in FeTe 0.55 Se 0.45 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Measurement of the ${\mathrm {t}\overline{\mathrm {t}}}$ production cross section, the top quark mass, and the strong coupling constant using dilepton events in pp collisions at $\sqrt{s}=13\,\text {Te}\text {V} $

A measurement of the top quark-antiquark pair production cross section $\sigma_{\mathrm{t\overline{t}}}$ in proton-proton collisions at a centre-of-mass energy of 13 TeV is presented. The data correspond to an integrated luminosity of 35.9 fb$^{-1}$, recorded by the CMS experiment at the CERN LHC in 2016. Dilepton events (e$^\pm\mu^\mp$, $\mu^+\mu^-$, e$^+$e$^-$) are selected and the cross section is measured from a likelihood fit. For a top quark mass parameter in the simulation of $m^{\mathrm{MC}}_{\mathrm{t}} =$ 172.5 GeV the fit yields a measured cross section $\sigma_{\mathrm{t\overline{t}}} =$ 803 $\pm$ 2 (stat) $\pm$ 25 (syst) $\pm$ 20 (lumi) pb, in agreement with the expectation from the standard model calculation at next-to-next-to-leading order. A simultaneous fit of the cross section and the top quark mass parameter in the POWHEG simulation is performed. The measured value of $m^{\mathrm{MC}}_{\mathrm{t}} =$ 172.33 $\pm$ 0.14 (stat) $^{+0.66}_{-0.72}$ (syst) GeV is in good agreement with previous measurements. The resulting cross section is used, together with the theoretical prediction, to determine the top quark mass and to extract a value of the strong coupling constant with different sets of parton distribution functions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Hyper Spectral Anomaly Detection

The HSA is a statistics based anomaly detection model. The model performs unsupervised anomaly detection, based on a datapoint's density and similarity within a dataset. Density and similarity data are encoded into an affinity matrix. The affinity matrix is evolved to summarize the data's structure on greater topographical scales within the data's function space. The set of evolved affinity matrices and an anomaly score vector are passed to a user defined penalized objective function. The penalized objective function of anomaly scores is then minimized. Data points where the absolute value of the z-scores of anomaly scores greater than a specified threshold are predicted as anomalies. A novel multi-filter feature has also been implemented. To reduce false positive rates, the multi-filter records the indexes of the HSA predictions. A new dataset and data loader are instantiated consisting of all the initial HSA predictions and non-anomalous data points in a 10% and 90% split respectively. The HSA is then run through this data set and a count of number of times a data point is predicted is kept. In this way the initial predictions may be compared with data spanning the entire dataset. After the multi-filter is complete, all datapoints will have an associated anomaly score, as well as a multi-filter prediction count to further filter the anomalous predictions.

Rogers, DempseyD [Idaho National Laboratory (INL),↗

DOE OSTI2018

Strong correlation between stress drop and peak ground acceleration for recent M1–4 earthquakes in the San Francisco Bay Area

Theoretical and observational studies suggest that between-event variability in the median ground motions of larger ( M≥5 ) earthquakes is controlled primarily by the dynamic properties of the earthquake source, such as Brune-type stress drop. Analogous results remain equivocal for smaller events due to the lack of comprehensive and overlapping ground-motion and source-parameter datasets in this regime. Here in this paper, we investigate the relationship between peak ground acceleration (PGA) and dynamic stress drop for a new dataset of 5297 earthquakes that occurred in the San Francisco Bay area from 2002 through 2016. For each event, we measure PGA on horizontal-component channels of stations within 100 km and estimate stress drop from P-wave spectra recorded on vertical-component channels of the same stations. We then develop a nonparametric ground-motion prediction equation (GMPE) applicable for the moderate (M 1–4) earthquakes in our study region, using a mixed-effects generalization of the Random Forest algorithm. We use the Random Forest GMPE to model the joint influence of magnitude, distance, and near-site effects on observed PGA. We observe a strong correlation between dynamic stress drop and the residual PGA of each event, with the events with higher-than-expected PGA associated with higher values of stress drop. The strength of this correlation increases as a function of magnitude but remains significant even for smaller magnitude events with corner frequencies that approach the observable bandwidth of the acceleration records. Mainshock events are characterized by systematically higher stress drop and PGA than aftershocks of equivalent magnitude. Coherent local variations in the distribution of dynamic stress drop provide observational constraints to support the future development of nonergodic GMPEs that account for variations in median stress drop at different source locations.

58 GEOSCIENCES↗

DOE OSTI2017

Impurity Content Optimization to Maximize Q-Factors of Superconducting Resonators

Quality factor of superconducting radio-frequency (SRF) cavities is degraded whenever magnetic flux is trapped in the cavity walls during the cooldown. In this contribution we study how the trapped flux sensitivity, defined as the trapped flux surface resistance normalized for the amount of trapped flux, depends on the mean free path. A systematic study of a variety of 1.3 GHz cavities with different surface treatments (EP, 120 C bake and different N-doping) is carried out. A bell shaped trend appears for the range of mean free path studied. Over-doped cavities fall at the maximum of this curve defining the largest values of sensitivity. In addition, we have studied the trend of the BCS surface resistance contribution as a function of mean free path, showing that N-doped cavities follow close to the theoretical minimum. Adding these results together we show that the 2/6 N-doping treatment gives the highest Q-factor values at 2 K and 16 MV/m, as long as the magnetic field fully trapped during the cavity cooldown is lower than 10 mG.

43 PARTICLE ACCELERATORS↗

DOE OSTI2017

The Future of Centrally-Organized Wholesale Electricity Markets

The electricity grid in the United States is organized around a network of large, centralized power plants and high voltage transmission lines that transport electricity, sometimes over large distances, before it is delivered to the customer through a local distribution grid. This network of centralized generation and high voltage transmission lines is called the “bulk power system.” Costs relating to bulk power generation typically account for more than half of a customer’s electric bill.1 For this reason, the structure and functioning of wholesale electricity markets have major impacts on costs and economic value for consumers, as well as energy security and national security. Diverse arrangements for bulk power wholesale markets have evolved over the last several decades. The Southeast and Western United States outside of California have a “bilateral-based” bulk power system where market participants enter into long-term bilateral agreements — using competitive procurements through power marketers, direct arrangements among utilities or with other generation owners, and auctions and exchanges.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗