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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

The geometry of the light-cone cell decomposition of moduli space

The moduli space of Riemann surfaces with at least two punctures can be decomposed into a cell complex by using a particular family of ribbon graphs called Nakamura graphs. We distinguish the moduli space with all punctures labelled from that with a single labelled puncture. In both cases, we describe a cell decomposition where the cells are parametrised by graphs or equivalence classes of finite sequences (tuples) of permutations. Each cell is a convex polytope defined by a system of linear equations and inequalities relating light-cone string parameters, quotiented by the automorphism group of the graph. We give explicit examples of the cell decomposition at low genus with few punctures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Non-destructive evaluation of impact damage on carbon fiber laminates: Comparison between ESPI and Shearography

The aim of this paper is to investigate the ability of two different interferometric NDT techniques to detect and evaluate barely visible impact damage on composite laminates. The interferometric techniques allow to investigate large and complex structures. Electronic Speckle Pattern Interferometry (ESPI) works through real-time surface illumination by visible laser (i.e. 532 nm) and the range and the accuracy are related to the wavelength. While the ESPI works with the “classic” holographic configuration, that is reference beam and object beam, the Shearography uses the object image itself as reference: two object images are overlapped creating a shear image. This makes the method much less sensitive to external vibrations and noise but with one difference, it measures the first derivative of the displacement. In this work, different specimens at different impact energies have been investigated by means of both methods. The delaminated areas have been estimated and compared.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Investigation of plasmon relaxation mechanisms using nonadiabatic molecular dynamics

Hot carriers generated from the decay of plasmon excitation can be harvested to drive a wide range of physical or chemical processes. However, their generation efficiency is limited by the concomitant phonon-induced relaxation processes by which the energy in excited carriers is transformed into heat. However, simulations of dynamics of nanoscale clusters are challenging due to the computational complexity involved. Here, in this paper, we adopt our newly developed Trajectory Surface Hopping (TSH) nonadiabatic molecular dynamics algorithm to simulate plasmon relaxation in Au 20 clusters, taking the atomistic details into account. The electronic properties are treated within the Linear Response Time-Dependent Tight-binding Density Functional Theory (LR-TDDFTB) framework. The relaxation of plasmon due to coupling to phonon modes in Au 20 beyond the Born–Oppenheimer approximation is described by the TSH algorithm. The numerically efficient LR-TDDFTB method allows us to address a dense manifold of excited states to ensure the inclusion of plasmon excitation. Starting from the photoexcited plasmon states in Au 20 cluster, we find that the time constant for relaxation from plasmon excited states to the lowest excited states is about 2.7 ps, mainly resulting from a stepwise decay process caused by low-frequency phonons of the Au 20 cluster. Furthermore, our simulations show that the lifetime of the phonon-induced plasmon dephasing process is ~10.4 fs and that such a swift process can be attributed to the strong nonadiabatic effect in small clusters. Our simulations demonstrate a detailed description of the dynamic processes in nanoclusters, including plasmon excitation, hot carrier generation from plasmon excitation dephasing, and the subsequent phonon-induced relaxation process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

The Three-mm ULTIMATE Mopra Milky Way Survey. II. Cloud AND star formation near the filamentary ministarburst RCW 106

We report here a study of gas, dust, and star formation rates (SFRs) in the molecular cloud complexes (MCCs) surrounding the giant H ii region RCW 106 using {sup 12}CO and {sup 13}CO(1–0) data from the Three-mm Ultimate Mopra Milky way Survey and archival data. We separate the emission in the Galactic Plane around l = 330°–335° and b = −1°–1° into two main MCCs: the RCW 106 (V{sub LSR} = −48 km s{sup −1}) complex and the MCC331–90 (V{sub LSR} = −90 km s{sup −1}) complex. While RCW 106 (M ∼ 5.9×10{sup 6} M{sub ⊙}) is located in the Scutum–Centaurus arm at a distance of 3.6 kpc, MCC331–90 (M ∼ 2.8×10{sup 6} M{sub ⊙}) is in the Norma arm at a distance of 5 kpc. Their molecular gas mass surface densities are ∼220 and ∼130 M{sub ⊙} pc{sup −2}, respectively. For the RCW 106 complex, using the 21 cm continuum fluxes and dense clumps counting, we obtain immediate past (∼−0.2 Myr) and immediate future (∼+0.2 Myr) SFRs of 0.25{sub −0.023}{sup +0.09} M{sub ⊙} yr{sup −1} and 0.12±0.1 M{sub ⊙} yr{sup −1}. This results in an immediate past SFR density of 9.5{sub −0.9}{sup +3.4} M{sub ⊙} yr{sup −1} kpc{sup −2} and an immediate future SFR density of 4.8{sub −3.8}{sup +3.8} M{sub ⊙} yr{sup −1} kpc{sup −2}. As both SFRs are higher than the ministarburst threshold, they must be undergoing a ministarburst event although burst peak has already passed. This is one of the most active star forming complexes in the southern sky that is ideal for further investigations of massive star formation and potentially shedding light on the physics of high-redshift starbursts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Revealing Possible Coherence Limiting Sources in Superconducting Qubit with Advanced Electron Microscopy

Superconducting materials hold great potential for solid-state quantum computing. Their fabrication relies on established semiconductor fabrication techniques, such as thin film deposition and lithography, but the complex processing steps can result in defects at the qubits' interfaces and surfaces that can negatively impact coherence time. To improve superconducting qubit performance, it is essential to understand the structural features, at the atomic scale, that may act as sources of decoherence limiting factor in both the Josephson junction (JJ) and resonators, which are key components of superconducting qubit. This talk will present our recent studies on the microstructures in a 2D-transmon, with an emphasis on the JJ. For this research, a combination of advanced microscopy techniques, including high-resolution (S)TEM imaging, and spectroscopy (EDS and EELS) are used to identify possible coherence-limiting defects or structural features.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Quasi-two-dimensional ferromagnetism and anisotropic interlayer couplings in the magnetic topological insulator MnBi 2 Te 4

MnBi 2 Te 4 (MBT) is a promising van der Waals layered antiferromagnetic (AFM) topological insulator that combines a topologically nontrivial inverted Bi-Te band gap with ferromagnetic (FM) layers of Mn ions. Here, the inelastic neutron scattering on single crystals reported here describes rather complex magnetism in MBT. The magnetic anisotropy that controls the bulk and surface magnetic field response of MBT is found to have contributions from both single-ion and interlayer two-ion terms. A description of the quasi-two-dimensional intralayer FM spin waves requires long-range, competing FM and AFM interactions and anomalous damping. While this might suggest carrier-mediated magnetic coupling, abinitio calculations in insulating MBT also find long-range interactions, and classical spin dynamics simulations suggest that magnetic vacancies are at least partially responsible for observations of anomalous damping near the zone boundary.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Critical temperature of metallic hydrogen sulfide at 225-GPa pressure

The Eliashberg theory generalized for electron—phonon systems with a nonconstant density of electron states and with allowance made for the frequency behavior of the electron mass and chemical potential renormalizations is used to study T{sub c} in the SH{sub 3} phase of hydrogen sulfide under pressure. The phonon contribution to the anomalous electron Green’s function is considered. The pairing within the total width of the electron band and not only in a narrow layer near the Fermi surface is taken into account. The frequency and temperature dependences of the complex mass renormalization ReZ(ω), the density of states N(ε) renormalized by the electron—phonon interactions, and the electron—phonon spectral function obtained computationally are used to calculate the anomalous electron Green’s function. A generalized Eliashberg equation with a variable density of electron states has been solved. The frequency dependence of the real and imaginary parts of the order parameter in the SH{sub 3} phase has been obtained. The value of T{sub c} ≈ 177 K in the SH{sub 3} phase of hydrogen sulfide at pressure P = 225 GPa has been determined by solving the system of Eliashberg equations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

FEDIS (The “Fresnel Equations” for Diffuse radiation on Inclined photovoltaic Surfaces) [SWR-22-64]

The well-known Fresnel equations solve for the reflection and transmission of light for precise incident angles. The transmission of diffuse radiation incident on a planar or domed surface is often needed for real-world applications. Due to the complexity of the Fresnel equations, the analytical solution of the integration has hitherto been unobtainable over the last centuries. Therefore, this problem was numerically solved by integrating the angular transmittances in space often leading to substantial computing burden and bias in the results. To efficiently estimate the solar energy resource for a glass-covered photovoltaic (PV) module, we derive an analytical solution of diffuse transmission based on the rigorous integration of an alternate form of the Fresnel equations. The approach leads to a simple yet accurate relative transmittance model that reconciles the solar energy sensed by pyranometers and PV panels. With limited and clearly stated approximations, the complex mathematical derivation resulted in an elegant solution.

Xie, Yu↗
DOE OSTI2014

Microfluidic molecular assay platform for the detection of miRNAs, mRNAs, proteins, and post-translational modifications at single-cell resolution

In this study, cell signaling is a dynamic and complex process. A typical signaling pathway may begin with activation of cell surface receptors, leading to activation kinase cascade that culminates in induction of mRNA and non-coding miRNA production in the nucleus, followed by modulation of mRNA expression by miRNAs in the cytosol, and end with production of proteins in response to the signaling pathway. Signaling pathways involve proteins, miRNA, and mRNAs, along with various forms of transient post-translational modifications, and detecting each type of signaling molecule requires categorically different sample preparation methods such as Western blotting for proteins, PCR for nucleic acids, and flow cytometry for post-translational modifications. Since we know that cells in populations behave heterogeneously1, especially in the cases of stem cells, cancer, and hematopoiesis, there is need for a new technology that provides capability to detect and quantify multiple categories of signaling molecules in intact single cells to provide a comprehensive view of the cell’s physiological state. In this technical brief, we describe our microfluidic platform with a portfolio of customized molecular assays that can detect nucleic acids, proteins, and post-translational modifications in single intact cells with >95% reduction in reagent requirement in under 8 hours.

42 ENGINEERING↗
DOE OSTI2019

Sculpt: Automatic Parallel Hexahedral Mesh Generation

Sculpt is a companion application to Cubit designed to run in parallel for generating all-hex meshes of complex geometry. It uses a unique overlay-grid procedure that extracts surfaces from a volume-fraction representation of the geometry. This allows for fast, automatic, fault-tolerant meshing in a high-performance computing (HPC) environment. Although Sculpt can be driven from Cubit as a GUI front-end, Sculpt was developed as a separate application so that it can be run independently from Cubit on HPC computing platforms. It was also designed as a separable software library so it can be easily integrated as an in-situ meshing solution within other codes. This work provides a brief technical discussion of the algorithms used in Sculpt as well as a complete user's manual. It includes details of the Cubit interface to Sculpt and the complete manual for the stand-alone application, including examples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

First Test Results of Superconducting Twin Axis Cavity for ERL Applications

Superconducting cavities with two beam pipes had been proposed in the past for energy recovery linac applications. The relatively complex geometry of those cavities presented a serious challenge for fabrication and surface processing. Main concerns have now been overcome with the production and successful RF testing of a new elliptical twin-axis cavity proposed by Jefferson Lab and optimized by the Center for Accelerator Science at Old Dominion University in the frame of a DoE accelerator stewardship program. The cavity design provides uniform accelerating or decelerating fields for both beams. This paper describes the cavity design, fabrication experience, and the first cold RF test results and explores potential applications especially for Jefferson Lab s EIC (JLEIC).

Park, H.-K.↗
DOE OSTI2018

Carbon Dioxide Dimer Radical Anion as Surface Intermediate of Photoinduced CO 2 Reduction at Aqueous Cu and CdSe Nanoparticle Catalysts by Rapid-Scan FT-IR Spectroscopy

Monitoring of visible light sensitized reduction of CO 2 at Cu nanoparticles in aqueous solution by rapid-scan ATR FT-IR spectroscopy on the time scale of seconds allowed structural identification of a one-electron intermediate and demonstrated its kinetic relevancy for the first time. Isotopic labeling ( 12 C: 1632, 1358, 1346 cm -1 ; 13 C: 1588, 1326, 1316 cm -1 ) revealed a species of carbon dioxide dimer radical anion structure, most likely bound to the catalyst surface through carbon. Intermediacy of Cu—C(═O)OCO 2 - surface species is in agreement with a recently proposed mechanism for electrocatalytic CO 2 reduction at Cu metal nanoparticles based on Tafel slope analysis. Spontaneous decrease of the intermediate after termination of the photosensitization pulse (Sn porphyrin excited at 405 nm) was accompanied by the growth of HCO 3 - . CO was produced as well, but sensitive detection required photolysis for tens of minutes. A direct kinetic link between a C 2 O 4 - surface intermediate and the CO product was also demonstrated for photocatalyzed CO 2 reduction at aqueous CdSe nanoparticles, where first order growth of a Cd—C(═O)OCO 2 - species was accompanied by rise of CO (monitored by a fast Ni complex trap) and HCO 3 - showing a distinct induction period. The detection of the one-electron surface intermediate and confirmation of its catalytic relevancy was enabled by the delivery of electrons one-by-one by the photosensitization method. The observation of carbon dioxide dimer radical anion points to approaches for rate enhancements of heterogeneous CO 2 reduction by creating catalytic environments that favor formation of this intermediate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Explainable AI (XAI)-driven vibration sensing scheme for surface quality monitoring in a smart surface grinding process

Local Interpretable and Model-agnostic Explanation (LIME), an explainable artificial intelligence (XAI) approach is adapted to identify the globally important time-frequency bands for predicting average surface roughness (Ra) in a smart grinding process. The smart grinding setup consisted of a Supertech CNC precision surface grinding machine, instrumented with a Dytran piezoelectric accelerometer attached to the tailstock quill along the tangential direction (Y-axis). For every grinding pass, vibration signatures were captured, and the ground truth surface roughness values were recorded using a Mahr Marsurf M300C portable surface roughness profilometer. The roughness values ranged from 0.06 to 0.14 microns over the complete set of experiments. Time-frequency domain spectrogram frames were extracted for each of the vibration signals collected during the grinding process. Convolutional Neural Networks (CNNs) were modeled to predict the surface roughness based on these spectrogram frames and their image augmentations. The best CNN model was able to predict the roughness values with an overall R2-score of 0.95, training R2-score of 0.99, and testing R2-score of 0.81 with only 80 sets of vibration signals corresponding to 4 experiments with 20 trials each. Although the data size is not large enough to guarantee such performance metrics in real-world scenarios, one can extract statistically consistent explanations underlying the relationships these complex deep learning models capture. Further, the LIME methodology was implemented on the developed surface roughness CNN model to identify the important time-frequency bands (i.e., the superpixels of a spectrogram) influencing the predictions. Based on the identified important regions on the spectrogram frames, the corresponding frequency characteristics were determined that influence the surface roughness predictions. The important frequency range based on LIME results was approximately 11.7 to 19.1 kHz. The power of XAI was demonstrated by cutting down the sampling rate from 160 kHz to 30, 20, 10, and 5 kHz based on the important frequency range and considering Nyquist criteria. Separate CNN models were developed for these ranges by only extracting time-frequency contents below their corresponding Nyquist cut-offs. A proper data acquisition strategy is proposed by comparing the model performances to argue the selection of a sufficient sampling rate to capture the grinding process successfully and robustly.

42 ENGINEERING↗
DOE OSTI2023

Reprint of: Explainable AI (XAI)-driven vibration sensing scheme for surface quality monitoring in a smart surface grinding process

Local Interpretable and Model-agnostic Explanation (LIME), an explainable artificial intelligence (XAI) approach is adapted to identify the globally important time-frequency bands for predicting average surface roughness (Ra) in a smart grinding process. The smart grinding setup consisted of a Supertech CNC precision surface grinding machine, instrumented with a Dytran piezoelectric accelerometer attached to the tailstock quill along the tangential direction (Y-axis). For every grinding pass, vibration signatures were captured, and the ground truth surface roughness values were recorded using a Mahr Marsurf M300C portable surface roughness profilometer. The roughness values ranged from 0.06 to 0.14 microns over the complete set of experiments. Time-frequency domain spectrogram frames were extracted for each of the vibration signals collected during the grinding process. Convolutional Neural Networks (CNNs) were modeled to predict the surface roughness based on these spectrogram frames and their image augmentations. The best CNN model was able to predict the roughness values with an overall R2-score of 0.95, training R2-score of 0.99, and testing R2-score of 0.81 with only 80 sets of vibration signals corresponding to 4 experiments with 20 trials each. Although the data size is not large enough to guarantee such performance metrics in real-world scenarios, one can extract statistically consistent explanations underlying the relationships these complex deep learning models capture. Further, the LIME methodology was implemented on the developed surface roughness CNN model to identify the important time-frequency bands (i.e., the superpixels of a spectrogram) influencing the predictions. Based on the identified important regions on the spectrogram frames, the corresponding frequency characteristics were determined that influence the surface roughness predictions. The important frequency range based on LIME results was approximately 11.7 to 19.1 kHz. The power of XAI was demonstrated by cutting down the sampling rate from 160 kHz to 30, 20, 10, and 5 kHz based on the important frequency range and considering Nyquist criteria. Separate CNN models were developed for these ranges by only extracting time-frequency contents below their corresponding Nyquist cut-offs. A proper data acquisition strategy is proposed by comparing the model performances to argue the selection of a sufficient sampling rate to capture the grinding process successfully and robustly.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Defining the Antitumor Mechanism of Action of a Clinical-stage Compound as a Selective Degrader of the Nuclear Pore Complex

Cancer cells are acutely dependent on nuclear transport due to elevated transcriptional activity, suggesting an unrealized opportunity for selective therapeutic inhibition of the nuclear pore complex (NPC). Through large-scale phenotypic profiling of cancer cell lines, genome-scale functional genomic modifier screens, and mass spectrometry–based proteomics, we discovered that the clinical drug PRLX-93936 is a molecular glue that binds and reprograms the TRIM21 ubiquitin ligase to degrade the NPC. Upon compound-induced TRIM21 recruitment, the nuclear pore is ubiquitylated and degraded, resulting in the loss of short-lived cytoplasmic mRNA transcripts and the induction of cancer cell apoptosis. Direct compound binding to TRIM21 was confirmed via surface plasmon resonance and X-ray crystallography, whereas compound-induced TRIM21–nucleoporin complex formation was demonstrated through multiple orthogonal approaches in cells and in vitro. Phenotype-guided optimization yielded compounds with 10-fold greater potency and drug-like properties, along with robust pharmacokinetics and efficacy against pancreatic cancer xenografts and patient-derived organoids.

Yuan, Linjie [Stanford School of Medicine, CA (Uni↗
DOE OSTI2016

Submarine deposits from pumiceous pyroclastic density currents traveling over water: An outstanding example from offshore Montserrat (IODP 340)

Pyroclastic density currents have been observed to both enter the sea, and to travel over water for tens of kilometers. Here, we identified a 1.2-m-thick, stratified pumice lapilli-ash cored at Site U1396 offshore Montserrat (Integrated Ocean Drilling Program [IODP] Expedition 340) as being the first deposit to provide evidence that it was formed by submarine deposition from pumice-rich pyroclastic density currents that traveled above the water surface. The age of the submarine deposit is ca. 4 Ma, and its magma source is similar to those for much younger Soufrière Hills deposits, indicating that the island experienced large-magnitude, sub-aerial caldera-forming explosive eruptions much earlier than recorded in land deposits. The deposit's combined sedimentological characteristics are incompatible with deposition from a submarine eruption, pyroclastic fall over water, or a submarine seafloor-hugging turbidity current derived from a subaerial pyroclastic density current that entered water at the shoreline. The stratified pumice lapilli-ash unit can be subdivided into at least three depositional units, with the lowermost one being clast supported. The unit contains grains in five separate size modes and has a >12 phi range. Particles are chiefly sub-rounded pumice clasts, lithic clasts, crystal fragments, and glass shards. Pumice clasts are very poorly segregated from other particle types, and lithic clasts occur throughout the deposit; fine particles are weakly density graded. We interpret the unit to record multiple closely spaced (< 2 d) hot pyroclastic density currents that flowed over the ocean, releasing pyroclasts onto the water surface, and settling of the various pyroclasts into the water column. Our settling and hot and cold flotation experiments show that waterlogging of pumice clasts at the water surface would have been immediate. The overall poor hydraulic sorting of the deposit resulted from mixing of particles from multiple pulses of vertical settling in the water column, attesting to complex sedimentation. Slow-settling particles were deposited on the seafloor together with faster-descending particles that were delivered at the water surface by subsequent pyroclastic flows. The final sediment pulses were eventually deflected upon their arrival on the seafloor and were deposited in laterally continuous facies. This study emphasizes the interaction between products of explosive volcanism and the ocean and discusses sedimentological complexities and hydrodynamics associated with particle delivery to water.

58 GEOSCIENCES↗
DOE OSTI2019

Low-energy helium plasma effects on textured micro-porous tungsten

The effects of low-energy helium plasma on surface evolution and restructuring of micro-porous tungsten and tungsten-rhenium micro-engineered materials was experimentally investigated. Tungsten foam samples of 45 and 80 Pores Per Inch (PPI) of three types of textured surface architecture (nodular W, dense Re-pillars, and W-coated Re-pillars) were exposed to low-energy helium plasma at 80 and 200 eV to fluence levels of 1, 2, and 7 x 10 25 m -2 at 1123 K. The sidewalls of Re pillars exhibited surface holes due to trapped helium while their tips were found to form complex nano-scale web structures, 100's of microns across, rather than nano-tendrils (fuzz) that are often observed in flat W samples. A nano-necklace bead/string structure was observed for the first time on Re pillars, likely driven by a high density of nano-meter size helium bubbles crowded near pillar tips. W-coated Re pillars exhibited typical fuzz nanostructures seen on flat and untextured W-foam, albeit much shorter. While the height of W-fuzz was found to depend on the square root of ion fluence, the nano-web height was found to be linearly dependent on ion fluence. The fuzz was found to grow much slower on nodular foams as compared to planar tungsten, by as much as 25% slower in the W-coated Re pillar samples. Weight loss due to ion sputtering was found to be significantly reduced in nodular foam as compared to planar tungsten, but was found to be more pronounced with Re pillars. Surface coverage by nano-webs may provide insulation against plasma disruptions and act as a passive Thermal Protection System (TPS) that may be ablated during severe plasma disruptions, thus protecting the underlying surface. W-pillars or W-coated Re-pillars are found to allow trapped helium to diffuse out of the surface instead of building up sub-surface stress.

36 MATERIALS SCIENCE↗

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