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DOE OSTI2023

Programmable 3D Hexagonal Geometry of DNA Tensegrity Triangles

Abstract Non‐canonical interactions in DNA remain under‐explored in DNA nanotechnology. Recently, many structures with non‐canonical motifs have been discovered, notably a hexagonal arrangement of typically rhombohedral DNA tensegrity triangles that forms through non‐canonical sticky end interactions. Here, we find a series of mechanisms to program a hexagonal arrangement using: the sticky end sequence; triangle edge torsional stress; and crystallization condition. We showcase cross‐talking between Watson–Crick and non‐canonical sticky ends in which the ratio between the two dictates segregation by crystal forms or combination into composite crystals. Finally, we develop a method for reconfiguring the long‐range geometry of formed crystals from rhombohedral to hexagonal and vice versa. These data demonstrate fine control over non‐canonical motifs and their topological self‐assembly. This will vastly increase the programmability, functionality, and versatility of rationally designed DNA constructs.

Lu, Brandon↗

DOE OSTI2022

Search for associated production of a Z boson with an invisibly decaying Higgs boson or dark matter candidates at s = 13 TeV with the ATLAS detector

A search for invisible decays of the Higgs boson as well as searches for dark matter candidates, produced together with a leptonically decaying Z boson, are presented. The analysis is performed using proton-proton collisions at a centre-of-mass energy of 13 TeV, delivered by the LHC, corresponding to an integrated luminosity of 139 fb -1 and recorded by the ATLAS experiment. Assuming Standard Model cross-sections for ZH production, the observed (expected) upper limit on the branching ratio of the Higgs boson to invisible particles is found to be 19% (19%) at the 95% confidence level. Exclusion limits are also set for simplified dark matter models and two-Higgs-doublet models with an additional pseudoscalar mediator.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Measuring σ 8 using DESI Legacy Imaging Surveys Emission-Line galaxies and Planck CMB lensing, and the impact of dust on parameter inference

Measuring the growth of structure is a powerful probe for studying the dark sector, especially in light of the σ 8 tension between primary CMB anisotropy and low-redshift surveys. This paper provides a new measurement of the amplitude of the matter power spectrum, σ 8 , using galaxy-galaxy and galaxy-CMB lensing power spectra of Dark Energy Spectroscopic Instrument Legacy Imaging Surveys Emission-Line Galaxies and the Planck 2018 CMB lensing map. We create an ELG catalog composed of 24 million galaxies and with a purity of 85%, covering a redshift range 0 < z < 3, with z mean = 1.09. We implement several novel systematic corrections, such as jointly modeling the contribution of imaging systematics and photometric redshift uncertainties to the covariance matrix. We also study the impacts of various dust maps on cosmological parameter inference. We measure the cross-power spectra over f sky = 0.25 with a signal-to-background ratio of up to 30σ. We find that the choice of dust maps to account for imaging systematics in estimating the ELG overdensity field has a significant impact on the final estimated values of σ 8 and Ω M , with far-infrared emission-based dust maps preferring σ 8 to be as low as 0.702 ± 0.030, and stellar-reddening-based dust maps preferring as high as 0.719 ± 0.030. The highest preferred value is at ∼ 3 σ tension with the Planck primary anisotropy results. These findings indicate a need for tomographic analyses at high redshifts and joint modeling of systematics.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Recombination of 𝐵 𝑐 mesons in ultrarelativistic heavy-ion collisions

High-energy heavy-ion collisions have been suggested as a favorable environment for the production of 𝐵 𝑐 mesons, due to a much larger abundance of charm and bottom quarks compared to elementary reactions. Motivated by recent CMS data for 𝐵$^{+}_{𝑐}$ production in Pb-Pb(5.02 TeV) collisions at the Large Hadron Collider (LHC), we deploy a previously developed transport approach for charmonia and bottomonia to evaluate the kinetics of 𝐵 𝑐 mesons throughout the fireball formed in these reactions. The main inputs to our approach are two transport parameters: the 𝐵 𝑐 's reaction rate and equilibrium limit. Both quantities are determined by previous calculations via a combination of charm and bottom sectors. In-medium binding energies of 𝐵 𝑐 mesons are calculated from a thermodynamic 𝑇 matrix with a lattice-QCD constrained potential, and figure in their inelastic reaction rates. Temperature-dependent equilibrium limits include charm- and bottom-quark fugacities based on their initial production. We compute the centrality dependence of inclusive 𝐵 𝑐 production and transverse-momentum (𝑝 𝑇 ) spectra using two different recombination models: instantaneous coalescence and resonance recombination. The main uncertainty in the resulting nuclear modification factors, 𝑅 AA , is currently associated with the 𝐵 𝑐 cross section in elementary 𝑝⁢𝑝 collisions, caused by the uncertainty in the branching ratio for the 𝐵$^{−}_{𝑐}$ → 𝐽/𝜓⁢𝜇 − ⁢$\overline{𝜈}$ decay. Our results indicate a large enhancement of the 𝑅 AA at low 𝑝 𝑇 , with significant regeneration contributions up to 𝑝 𝑇 ≃ 20GeV. Comparisons to CMS data are carried out but firm conclusions will require a more accurate value of the branching ratio, or alternative channels to measure the 𝐵 𝑐 production in 𝑝⁢ collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Production of light-flavor hadrons in pp collisions at $\sqrt{s}~=~7\text { and }\sqrt{s} = 13 \, \text { TeV} $

The production of $\pi ^{\pm }$ , $\mathrm{K}^{\pm }$ , $\mathrm{K}^{0}_{S}$ , $\mathrm{K}^{*}(892)^{0}$ , $\mathrm{p}$ , $\phi (1020)$ , $\Lambda $ , $\Xi ^{-}$ , $\Omega ^{-}$ , and their antiparticles was measured in inelastic proton–proton (pp) collisions at a center-of-mass energy of $\sqrt{s}$ = 13 TeV at midrapidity ( $|y|<0.5$ ) as a function of transverse momentum ( $p_{\mathrm{T}}$ ) using the ALICE detector at the CERN LHC. Furthermore, the single-particle $p_{\mathrm{T}}$ distributions of $\mathrm{K}^{0}_{S}$ , $\Lambda $ , and $\overline{\Lambda }$ in inelastic pp collisions at $\sqrt{s} = 7$ TeV are reported here for the first time. The $p_{\mathrm{T}}$ distributions are studied at midrapidity within the transverse momentum range $0\le p_{\mathrm{T}}\le 20$ GeV/ c , depending on the particle species. The $p_{\mathrm{T}}$ spectra, integrated yields, and particle yield ratios are discussed as a function of collision energy and compared with measurements at lower $\sqrt{s}$ and with results from various general-purpose QCD-inspired Monte Carlo models. A hardening of the spectra at high $p_{\mathrm{T}}$ with increasing collision energy is observed, which is similar for all particle species under study. The transverse mass and $x_{\mathrm{T}}\equiv 2p_{\mathrm{T}}/\sqrt{s}$ scaling properties of hadron production are also studied. As the collision energy increases from $\sqrt{s}$ = 7–13 TeV, the yields of non- and single-strange hadrons normalized to the pion yields remain approximately constant as a function of $\sqrt{s}$ , while ratios for multi-strange hadrons indicate enhancements. The $p_\mathrm{{T}}$ -differential cross sections of $\pi ^{\pm }$ , $\mathrm {K}^{\pm }$ and $\mathrm {p}$ ( $\overline{\mathrm{p}}$ ) are compared with next-to-leading order perturbative QCD calculations, which are found to overestimate the cross sections for $\pi ^{\pm }$ and $\mathrm{p}$ ( $\overline{\mathrm{p}}$ ) at high $p_\mathrm{{T}}$ .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Automated Stellar Spectra Classification with Ensemble Convolutional Neural Network

Large sky survey telescopes have produced a tremendous amount of astronomical data, including spectra. Machine learning methods must be employed to automatically process the spectral data obtained by these telescopes. Classification of stellar spectra by applying deep learning is an important research direction for the automatic classification of high-dimensional celestial spectra. In this paper, a robust ensemble convolutional neural network (ECNN) was designed and applied to improve the classification accuracy of massive stellar spectra from the Sloan digital sky survey. We designed six classifiers which consist six different convolutional neural networks (CNN), respectively, to recognize the spectra in DR16. Then, according the cross-entropy testing error of the spectra at different signal-to-noise ratios, we integrate the results of different classifiers in an ensemble learning way to improve the effect of classification. The experimental result proved that our one-dimensional ECNN strategy could achieve 95.0% accuracy in the classification task of the stellar spectra, a level of accuracy that exceeds that of the classical principal component analysis and support vector machine model.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Electrical and Thermal Properties of Cold-Sprayed Bulk Copper and Copper-Tungsten Samples at Cryogenic Temperatures

The development of high thermal conductivity coatings with pure copper or copper-tungsten alloy could be beneficial to improve the heat transfer of bulk Nb cavities for conduction cooling applications and to increase the stiffness of bulk Nb cavities cooled by liquid helium. Cold-spray is an additive manufacturing technique suitable to grow thick coatings of either Cu or CuW on a Nb substrate. Bulk (~5 mm thick) coatings of Cu and CuW were deposited on standard 3 mm thick, high-purity Nb samples and smaller samples with 2 mm x 2 mm cross section were cut for measuring the thermal conductivity and the residual resistivity ratio. The samples were subjected to annealing at different temperatures and a maximum RRR of ~130 and ~40 were measured for the Cu samples and CuW samples, respectively.

Pokhrel, H.↗

DOE OSTI2021

Surface Roughness Effects on Heat Transfer in Additively Manufactured sCO 2 Cycle Heat Exchangers

An experimental study was performed to consider the impact of surface roughness on heat transfer and pressure drop to supercritical carbon dioxide (sCO 2 ) in additively manufactured channels. All tests were performed in the Heat Exchange and Experimental Testing (HEET) rig at the U.S. Department of Energy’s (DOE) National Energy Technology Laboratory (NETL) in Morgantown, West Virginia. Four test articles were considered. The first was a hydrodynamically smooth, drawn tube. The other three were additively manufactured channels with square and rectangular cross sections, which were characterized by sand-grain roughness to hydraulic diameter ratios spanning 0.0029 to 0.0073. Friction factors were determined by measuring the tube mass flow rate and pressure drop. The tube side heat transfer coefficient was measured using the Wilson plot technique. It was found that the friction factor results were 8% greater than the Colebrook correlation. Greater deviation was observed between the heat transfer results and the correlations. The Gnielinski correlation overpredicted the experimental points by nominally 30% and the Norris correlation overpredicting the experimental points by nominally 25%. A thermal performance factor was formed from the friction factor augmentation and Nusselt number augmentation results. These results indicated a 10% improvement in heat duty for a heat exchanger constructed utilizing a tube with ϵ/D_h =0.0073 relative to a heat exchanger utilizing a smooth, conventional tube.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Electrical and Thermal Properties of Cold-Sprayed Bulk Copper and Copper-Tungsten Samples at Cryogenic Temperatures

Pokhrel, H.↗

DOE OSTI2025

Measurements of Higgs boson production via gluon–gluon fusion and vector-boson fusion using $H\rightarrow WW^*\rightarrow \ell \nu \ell \nu$ decays in pp collisions with the ATLAS detector and their effective field theory interpretations

Higgs boson production cross-sections via gluon–gluon fusion and vector-boson fusion in proton–proton collisions are measured in the $H\rightarrow WW^*\rightarrow \ell \nu \ell \nu$ decay channel. The Large Hadron Collider delivered proton–proton collisions at a centre-of-mass energy of 13 TeV between 2015 and 2018, which were recorded by the ATLAS detector, corresponding to an integrated luminosity of $140\,\text {fb}^{-1}.$ The total cross-sections for Higgs boson production by gluon–gluon fusion and vector-boson fusion times the $H\rightarrow WW^*$ branching ratio are measured to be $12.4^{+1.3}_{-1.2}\,\text {pb}$ and $0.79^{+0.18}_{-0.16}\,\text {pb},$ respectively, in agreement with the Standard Model predictions. Higgs boson production is further characterised through measurements of Simplified Template Cross-Sections in a total of fifteen kinematic fiducial regions. A new scheme of kinematic fiducial regions has been introduced to enhance the sensitivity to CP-violating effects in Higgs boson interactions. Both schemes are used to constrain CP-even and CP-odd dimension-six operators in the Standard Model effective field theory.

Aad, G. [CPPM, Aix-Marseille Université, CNRS/IN2P↗

DOE OSTI2021

Evaluation of Thermal Neutron Scattering Cross Sections for CaH 2

Solid metal hydrides have long been considered viable moderators for nuclear reactor designs due to their moderating ratios, hydrogen densities, high dissociation temperatures, and mechanical properties. CaH 2 is an orthorhombic saline-hydride that has recently been investigated and shows promise for use as a moderator in microreactors. At present, there is no Thermal Scatting Law (TSL) evaluation for CaH 2 in the ENDF/B-VIII.0 database. An evaluation does exist in the JEFF-3.3 database, performed by Serot, however it was limited by the implemented methods and thus both drastically over-predicts the incoherent elastic contribution and completely ignores the coherent elastic contribution to scattering from the metal ions. The thermal neutron scattering cross sections of CaH 2 are evaluated in this work to establish accurate data for use in reactor design. The present evaluation corrects the inaccuracies of the JEFF-3.3 data, and yields three distinct libraries: Ca in CaH 2 , H 1 in CaH 2 , and H 2 in CaH 2 .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Broadband cross polarization for ultra-wideline magic-angle spinning NMR

Over the past decade, there has been a sustained interest in using frequency-swept (FS) pulses for the efficient acquisition of wideline and ultra-wideline (UW) NMR powder patterns. Such experiments are typically conducted under static conditions, employing both direct- and indirect-excitation methods (i.e., WCPMG and BRAIN-CP/WCPMG, respectively). Recently, Koppe et al. demonstrated that the WCPMG pulse sequence can be used to efficiently acquire wideline and UW NMR spectra with spinning sideband (SSB) manifolds under magic-angle spinning (MAS) conditions, capitalizing on the increased signal-to-noise ratios (SNR) afforded by MAS. To date, there have been only a few instances of broadband cross-polarization (CP) experiments using FS pulses under MAS conditions and no applications to systems exhibiting wideline and/or ultra-wideline powder patterns, despite the clear advantages these experiments could offer. Herein, we demonstrate that FS pulses selectively applied to a single sideband of the S spin can be used for efficient 1 H-S polarization transfer to S = 1/2 nuclides with large anisotropic chemical shift interactions at slow to moderate MAS rates. The Hartmann–Hahn matching conditions in BRAIN-CP/WCPMG-MAS experiments bear similarity to those of standard CP sequences, yet operate over UW frequency ranges and only require low-amplitude RF pulses on the S channel. Crucial to the success of the BRAIN-CP/WCPMG-MAS experiment is careful calibration of the RF amplitude, transmitter offset, and effective frequency sweep of the FS pulse applied to the S spins at a given MAS rate. Thus, by means of numerical simulations and experimental testing, we provide recommendations for the parameterization and setup of BRAIN-CP/WCPMG-MAS experiments for their most efficient use. Results showcasing the capability of the BRAIN-CP/WCPMG-MAS pulse sequence are presented, including applications to 119 Sn, 195 Pt, and 103 Rh NMR.

Kimball, James J. [Florida State University, Talla↗

DOE OSTI2022

Computational study of inertial migration of prolate particles in a straight rectangular channel

Inertial migration of spherical particles has been investigated extensively using experiments, theory, and computational modeling. Yet, a systematic investigation of the effect of particle shape on inertial migration is still lacking. Herein, we numerically mapped the migration dynamics of a prolate particle in a straight rectangular microchannel using smoothed particle hydrodynamics at moderate Reynolds number flows. After validation, we applied our model to 2:1 and 3:1 shape aspect ratio particles at multiple confinement ratios. Their effects on the final focusing position, rotational behavior, and transitional dynamics were studied. In addition to the commonly reported tumbling motion, for the first time, we identified a new logrolling behavior of a prolate ellipsoidal particle in the confined channel. This new behavior occurs when the confinement ratio is above an approximate threshold value of K = 0.72. Our microfluidic experiments using cell aggregates with similar shape aspect ratio and confinement ratio confirmed this new predicted logrolling motion. In this study, we also found that the same particle can undergo different rotational modes, including kayaking behavior, depending on its initial cross-sectional position and orientation. Furthermore, we examined the migration speed, angular velocity, and rotation period as well as their dependence on both particle shape aspect ratio and confinement ratio. Our findings are especially relevant to the applications where particle shape and alignment are used for sorting and analysis, such as the use of barcoded particles for biochemical assays through optical reading, or the shape-based enrichment of microalgae, bacteria, and chromosomes.

42 ENGINEERING↗

DOE OSTI2023

Measurements of Higgs boson production by gluon-gluon fusion and vector-boson fusion using and vector-boson using $H$ → $WW*$ → $evμv$ decays in $pp$ collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

Higgs boson production via gluon-gluon fusion and vector-boson fusion in proton-proton collisions is measured in the $H$ → $WW*$ → $evμv$ decay channel. The Large Hadron Collider delivered proton-proton collisions at a center-of-mass energy of 13 TeV between 2015 and 2018, which were recorded by the ATLAS detector, corresponding to an integrated luminosity of 139 fb -1 . The total cross sections for Higgs boson production by gluon-gluon fusion and vector-boson fusion times the $H$ $\rightarrow$ $WW$* branching ratio are measured to be 12.0 ± 1.4 and ${0.75}_{- 0.16}^{+ 0.19}$ pb, respectively, in agreement with the Standard Model predictions of 10.4 ± 0.6 and 0.81 ± 0.02 pb. Higgs boson production is further characterized through measurements of Simplified Template Cross Sections in a total of 11 kinematic fiducial regions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Zirconium Nuclear Data Campaign: Measurement of 90 Zr ( n, γ ) Cross Section

The isotopes of Zr with A = [90, 91, 92, 94] make up more than 97% of naturally occurring Zr and are important to many nuclear applications such as nuclear reactors. One of the attractive qualities of naturally occurring Zr isotopes is that they have a low σ γ /σ t ratio at most neutron energies. Thus, they improve the neutron economy in reactors by preferentially scattering neutrons rather than absorbing them. This same quality also presents a challenge to measuring the capture cross section, σ γ , of Zr isotopes. The ENDF/B VIII.0 library has a relative uncertainty of approximately 10–20% for incident neutron energies < 0.1 MeV and an uncertainty greater than 20% for energies > 0.1 MeV for the majority of natural Zr isotopes. This motivated the Nuclear Criticality Safety Program to embark on a campaign to accurately measure and evaluate these Zr isotopes. In this work, we demonstrate energy-dependent neutron capture cross section measurements for the first enriched sample to be measured: 90 Zr.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2022

Programmable 3D Hexagonal Geometry of DNA Tensegrity Triangles

Non-canonical interactions in DNA remain under-explored in DNA nanotechnology. Recently, many structures with non-canonical motifs have been discovered, notably a hexagonal arrangement of typically rhombohedral DNA tensegrity triangles that forms through non-canonical sticky end interactions. Here, in this study, we find a series of mechanisms to program a hexagonal arrangement using: the sticky end sequence; triangle edge torsional stress; and crystallization condition. We showcase cross-talking between Watson–Crick and non-canonical sticky ends in which the ratio between the two dictates segregation by crystal forms or combination into composite crystals. Finally, we develop a method for reconfiguring the long-range geometry of formed crystals from rhombohedral to hexagonal and vice versa. These data demonstrate fine control over non-canonical motifs and their topological self-assembly. This will vastly increase the programmability, functionality, and versatility of rationally designed DNA constructs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Understanding geopolymer binder-aggregate interfacial characteristics at molecular level

The interfacial characteristics of geopolymer binder to aggregate composites are poorly understood, especially at molecular level. Herein, molecular models are developed to study, for the first time, the geopolymer-aggregate interface. Chemically, various forms of interfacial bonding are characterized, including Al-O-Si bonding through condensation reactions, NaO and H-bonding. An atomic-level interfacial transition zone (ITZ) is identified, attributed to the concentration of –OH groups. Increasing the Si/Al ratio of geopolymer is found to decrease the ITZ density, but have limited effect on the ITZ width. A heterogeneous diffusion characteristic occurs in geopolymer, due to the weak interfacial interaction. Mechanically, lowering the Si/Al ratio promotes the interfacial strength due to the stronger interfacial interaction and higher cross-linking degree in geopolymer. Under loading the interfacial fracture undergoes three stages: crack propagation, chain bridging (including aluminosilicate and ionic bridging) and breakage. The above atomic-level findings may facilitate a better design of geopolymer concrete in engineering.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Gold Quantum Rods: Modulation of Singlet and Triplet Exciton Populations by the Rod Length

Abstract Gold quantum rods (QRs) of Au60, Au78, Au96, and Au114 (protected by thiolate ligands) exhibit exclusive fluorescence, which is different from the shorter Au42 QR with dual emission (fluorescence + phosphorescence). Herein, we report the excitation wavelength-dependent near-infrared-II photoluminescence (PL) and exciton dynamics of this series of QRs. Interestingly, the fluorescence quantum yield (QY) of the QRs is much higher (2–10×) when the lowest singlet excited state (S1) is excited compared to the excitation of high-lying states (Sn). A metastable intermediate singlet state (denoted S′) is identified by transient absorption spectroscopy when Sn is excited, and this S′ state leads to fast “skybridge” intersystem crossing (ISC), which contributes primarily (>60%) to the total triplet population. With increasing aspect ratio (AR) of QRs (from 6.3 to 18.7), nonradiative processes accelerate, leading to fast decay of the S1 state (hence, less QY) and of the T1 state (barely phosphorescent). A detailed energy flow mechanism is determined for the QRs after photoexcitation, which offers a design principle for manipulation of exciton dynamics toward potential utilization of higher excited states in applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗