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At least 451 records · Page 25

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DOE OSTI2021

Measurement of b jet shapes in proton-proton collisions at $\sqrt{s} =$ 5.02 TeV

We present the first study of charged-hadron production associated with jets originating from b quarks in proton-proton collisions at a center-of-mass energy of 5.02 TeV. The data sample used in this study was collected with the CMS detector at the CERN LHC and corresponds to an integrated luminosity of 27.4 pb$^{−1}$. To characterize the jet substructure, the differential jet shapes, defined as the normalized transverse momentum distribution of charged hadrons as a function of angular distance from the jet axis, are measured for b jets. In addition to the jet shapes, the per-jet yields of charged particles associated with b jets are also quantified, again as a function of the angular distance with respect to the jet axis. Extracted jet shape and particle yield distributions for b jets are compared with results for inclusive jets, as well as with the predictions from the pythia and herwig++ event generators.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Method of Distributions for Two‐Phase Flow in Heterogeneous Porous Media

Abstract Multiscale heterogeneity and insufficient characterization data for a specific subsurface formation of interest render predictions of multi‐phase fluid flow in geologic formations highly uncertain. Quantification of the uncertainty propagation from the geomodel to the fluid‐flow response is typically done within a probabilistic framework. This task is computationally demanding due to, for example, the slow convergence of Monte Carlo simulations (MCS), especially when computing the tails of a distribution that are necessary for risk assessment and decision‐making under uncertainty. The frozen streamlines method (FROST) accelerates probabilistic predictions of immiscible two‐phase fluid flow problems; however, FROST relies on MCS to compute the travel‐time distribution, which is then used to perform the transport (phase saturation) computations. To alleviate this computational bottleneck, we replace MCS with a deterministic equation for the cumulative distribution function (CDF) of travel time. The resulting CDF‐FROST approach yields the CDF of the saturation field without resorting to sampling‐based strategies. Our numerical experiments demonstrate the high accuracy of CDF‐FROST in computing the CDFs of both saturation and travel time. For the same accuracy, it is about 5 and 10 times faster than FROST and MCS, respectively.

Yang, Hyung Jun↗

DOE OSTI2019

Unitary evolution with fluctuations and dissipation

We illustrate an extension of the classical Langevin equation to a quantum formulation of the treatment of dissipation and fluctuations of all collective degrees of freedom with unitary evolution of a many-fermion system within an extension of the time-dependent density functional theory. Furthermore, we reveal the method by computing the distribution of fission fragment yields for 258 Fm in a quantum hydrodynamic approach and a typical trajectory with full unrestricted density functional theory augmented with dissipation and fluctuations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Photooxidation of Polyolefins to Produce Materials with In-Chain Ketones and Improved Materials Properties

Herein, we report a selective photooxidation of commodity postconsumer polyolefins to produce polymers with in-chain ketones. The reaction does not involve the use of catalyst, metals, or expensive oxidants, and selectively introduces ketone functional groups. Under mild and operationally simple conditions, yields up to 1.23 mol % of in-chain ketones were achieved. Installation of in-chain ketones resulted in materials with improved adhesion of the materials and miscibility of mixed plastics relative to the unfunctionalized plastics. The introduction of ketone groups into the polymer backbone allows these materials to react with diamines, forming dynamic covalent polyolefin networks. This strategy allows for the upcycling of mixed plastic waste into reprocessable materials with enhanced performance properties compared to polyolefin blends. Mechanistic studies support the involvement of photoexcited nitroaromatics in consecutive hydrogen and oxygen atom transfer reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Heisenberg-scaling measurement protocol for analytic functions with quantum sensor networks

Here we generalize past work on quantum sensor networks to show that, for d input parameters, entanglement can yield a factor O(d) improvement in mean-squared error when estimating an analytic function of these parameters. We show that the protocol is optimal for qubit sensors, and we conjecture an optimal protocol for photons passing through interferometers. Our protocol is also applicable to continuous variable measurements, such as one quadrature of a field operator. We outline a few potential applications, including calibration of laser operations in trapped ion quantum computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

First measurement of Λ c + production down to p T = 0 in p p and p -Pb collisions at s N N = 5.02 TeV

The production of prompt $Λ_{c}^{+}$ baryons has been measured at midrapidity in the transverse momentum interval 0 < p T < 1 GeV/c for the first time, in pp and p–Pb collisions at a center-of-mass energy per nucleon-nucleon collision $\sqrt{s_{NN}}$ = 5.02 TeV . The measurement was performed in the decay channel $Λ_{c}^{+}$ → p$K_{S}^{0}$ by applying new decay reconstruction techniques using a Kalman-Filter vertexing algorithm and adopting a machine-learning approach for the candidate selection. The p T -integrated $Λ_{c}^{+}$ production cross sections in both collision systems were determined and used along with the measured yields in Pb–Pb collisions to compute the p T -integrated nuclear modification factors R pPb and R AA of $Λ_{c}^{+}$ baryons, which are compared to model calculations that consider nuclear modification of the parton distribution functions. The $Λ_{c}^{+}$/D 0 baryon-to-meson yield ratio is reported for pp and p–Pb collisions. Comparisons with models that include modified hadronization processes are presented, and the implications of the results on the understanding of charm hadronization in hadronic collisions are discussed. A significant (3.7σ) modification of the mean transverse momentum of $Λ_{c}^{+}$ baryons is seen in p –Pb collisions with respect to pp collisions, while the p T -integrated $Λ_{c}^{+}$/D 0 yield ratio was found to be consistent between the two collision systems within the uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Multimodal fission from self-consistent calculations

When multiple fission modes coexist in a given nucleus, distinct fragment yield distributions appear. Multimodal fission has been observed in a number of fissioning nuclei spanning the nuclear chart, and this phenomenon is expected to affect the nuclear abundances synthesized during the rapid neutron-capture process (𝑟-process). In this study, we generalize the previously proposed hybrid model for fission-fragment yield distributions to predict competing fission modes and estimate the resulting yield distributions. Here, our framework allows for a comprehensive large-scale calculation of fission-fragment yields suited for 𝑟-process nuclear network studies. Nuclear density functional theory is employed to obtain the potential energy and collective inertia tensor on a multidimensional collective space defined by mass multipole moments. Fission pathways and their relative probabilities are determined using the nudged elastic band method. Based on this information, mass and charge fission yields are predicted using the recently developed hybrid model. Fission properties of fermium isotopes are calculated in the axial quadrupole-octupole collective space for three energy density functionals (EDFs). Disagreement between the EDFs appears when multiple fission modes are present. Within our framework, the UNEDF⁢1 HFB EDF agrees best with experimental data. Calculations in the axial quadrupole-octupole-hexadecapole collective space improve the agreement with the experiment for SkM*. We also discuss the sensitivity of fission predictions on the choice of EDF for several superheavy nuclei. Fission-fragment yield predictions for nuclei with multiple fission modes are sensitive to the underlying EDF. For large-scale calculations in which a minimal number of collective coordinates is considered, UNEDF⁢1 HFB provides the best description of experimental data, though the sensitivity motivates robust quantification of the uncertainties of the theoretical model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Influence of cellular redox reactions on the structure and function of light harvesting and photosystems

Photosynthesis enables the conversion of one of the most abundant and free forms of energy, sunlight, into chemical bonds through the utilization of highly tailored protein complexes. These enzymes work in unison to absorb, convert, and transform light into high-energy electrons which are used for various functions important to metabolism and cellular protection. Over the last ∼50 years, photosynthetic organisms, such as cyanobacteria, have been adapted and engineered to produce valuable compounds like hydrogen and ethylene, among others. Often this is performed by removing native and/or adding in exogenous energy utilization pathways so that light energy is re-directed towards the synthesis of desired compounds. However, the interplay between primary light capture, conversion reactions, and the downstream electron utilization sinks is not fully understood. Further complicating these strategies are the plethora of compensatory mechanisms that facilitate steady electron flow and the maintenance of photosynthesis under dynamic conditions. This manifests as structural and functional plasticity of the photosynthetic machinery, often seen in modulations of oligomeric compositions or changes in protein-protein interactions and coupling with redox enzymes. Understanding these mechanisms is crucial to biotechnology applications because re-engineering electron utilization sinks has profoundly different effects on the light capture and conversion reactions of photosynthesis. Optimization requires a molecular-level understanding of the functional interrelationships between electron sinks and photosynthetic components that influence photosynthetic efficiencies to realize potential improvements in product yields. Here, we aim to highlight how perturbation of reductive reactions is revealing the functional plasticity in key components of the photosynthetic energy transduction pathway.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Disentangling interlayer confinement and pore surface adsorption in functionalized smectites for tunable ethylene gas capture

Smectite-based adsorbents are increasingly being studied as sustainable packaging materials for scavenging ethylene, a plant hormone that accelerates fruit ripening. However, the mechanisms governing their uptake and retention remain poorly understood. Here, to tackle this question we systematically investigate ethylene gas-solid interactions in pristine, acid-activated, and choline-functionalized montmorillonites using a complementary combination of structural, gravimetric, and spectroscopic techniques, including inelastic neutron scattering. We experimentally distinguish ethylene populations associated with interlayer confinement, mesopore, and external surface adsorption. We show that chemical functionalization distinctly controls adsorption pathways: acid activation enhances total uptake by generating mesoporous adsorption sites and promoting partial interlayer intercalation, yielding capacities comparable to those of leading smectite-based adsorbents, while choline functionalization promotes preferential confinement and stabilization of guest molecules within the interlayer galleries. Advanced spectroscopic analysis provides molecular-level insight into confinement environments and interaction strengths. We also establish clear structure-property relationships by correlating uptake values derived from independent techniques, linking chemical modification, accessible adsorption domains, and retention behavior. These findings provide general design principles for tuning gas-solid interactions in functionalized layered silicates and highlight their potential as adaptable platforms for sustainable ethylene gas capture and selective adsorption technologies.

Ethylene adsorption mechanism↗

DOE OSTI2018

Activity-based protein profiling – enabling multimodal functional studies of microbial communities

Microorganisms living in community are critical to life on Earth, playing numerous and profound roles in the environment and human and animal health. Though their essentiality to life is clear, the mechanistic underpinnings of community structure, in-teractions, and functions is largely unexplored and in need of function-dependent technologies to unravel the mysteries. Activity-based protein profiling holds much promise for mechanistic microbial community investigations and will also yield an ave-nue to determine how external exposures result in functional alterations to microbi-omes. Herein, we illuminate the current state and prospective contributions of ABPP as it relates to microbial communities. We provide details on the design, develop-ment, and validation of probes, challenges associated with probing in complex micro-bial communities, provide some specific examples of the biological applications of ABPP in microbes and microbial communities, and highlight potential areas for devel-opment. The future of ABPP holds real promise for understanding and considerable impact in microbiome studies associated with personalized medicine, precision agricul-ture, veterinary health, environmental studies, and beyond.

Whidbey, Christopher-Mychael↗

DOE OSTI2019

Multiplicity dependence of light-flavor hadron production in p p collisions at s = 7 TeV

Comprehensive results on the production of unidentified charged particles, $π^±, K^±, K^0_S, K^*(892)^0, p,$ $\bar{p}$, $\phi$ (1020), Λ, $\bar{Λ}$, $\Xi^-$, $\bar{\Xi}^+$, $Ω^-$, and $\bar{Ω}^+$ hadrons in proton-proton ($pp$) collisions at $\sqrt{s}$ = 7 TeV at midrapidity ($|y|$ < 0.5) as a function of charged-particle multiplicity density are presented. In order to avoid autocorrelation biases, the actual transverse momentum ($p$ T ) spectra of the particles under study and the event activity are measured in different rapidity windows. In the highest multiplicity class, the charged-particle density reaches about 3.5 times the value measured in inelastic collisions. While the yield of protons normalized to pions remains approximately constant as a function of multiplicity, the corresponding ratios of strange hadrons to pions show a significant enhancement that increases with increasing strangeness content. Furthermore, all identified particle-to-pion ratios are shown to depend solely on charged-particle multiplicity density, regardless of system type and collision energy. The evolution of the spectral shapes with multiplicity and hadron mass shows patterns that are similar to those observed in $p$-Pb and Pb-Pb collisions at Large Hadron Collider energies. The obtained $p$ T distributions and yields are compared to expectations from QCD-based $pp$ event generators as well as to predictions from thermal and hydrodynamic models. These comparisons indicate that traces of a collective, equilibrated system are already present in high-multiplicity $pp$ collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Heat stress on agricultural workers exacerbates crop impacts of climate change

Abstract The direct impacts of climate change on crop yields and human health are individually well-studied, but the interaction between the two have received little attention. Here we analyze the consequences of global warming for agricultural workers and the crops they cultivate using a global economic model (GTAP) with explicit treatment of the physiological impacts of heat stress on humans’ ability to work. Based on two metrics of heat stress and two labor functions, combined with a meta-analysis of crop yields, we provide an analysis of climate, impacts both on agricultural labor force, as well as on staple crop yields, thereby accounting for the interacting effect of climate change on both land and labor. Here we analyze the two sets of impacts on staple crops, while also expanding the labor impacts to highlight the potential importance on non-staple crops. We find, worldwide, labor and yield impacts within staple grains are equally important at +3 ∘ C warming, relative to the 1986–2005 baseline. Furthermore, the widely overlooked labor impacts are dominant in two of the most vulnerable regions: sub-Saharan Africa and Southeast Asia. In those regions, heat stress with 3 ∘ C global warming could reduce labor capacity in agriculture by 30%–50%, increasing food prices and requiring much higher levels of employment in the farm sector. The global welfare loss at this level of warming could reach $136 billion, with crop prices rising by 5%, relative to baseline.

de Lima, Cicero Z. (ORCID:0000000297005435)↗

DOE OSTI2025

Deep potential molecular dynamics simulations of ion-enhanced etching of silicon by atomic chlorine

The continued development of plasma-assisted processing techniques requires a fundamental understanding of plasma-surface interactions. Molecular dynamics (MD) simulations have been employed to complement experimental studies and better understand the properties of such systems. Recently, machine learning (ML) methods have enabled the development of ab initio-based interatomic potentials, which can be generalized to complex combinations of multiple atom types. In this work, we use ML potentials developed using the Deep Potential Molecular Dynamics (DeepMD) framework to provide a model of ion-enhanced etching of Si by Cl atoms. We demonstrate the importance of proper selection of the training data set to the accuracy of the DeepMD model and compare our results to MD results using empirical potentials, as well as to experimental measurements. Exposure of undoped Si at 300 K to thermal Cl atoms yields a steady-state Cl coverage of 1.25 monolayers, which is slightly lower than the value obtained in previous experimental studies. Predictions of Si etch yields by simultaneous Cl atom and Ar + ion impacts as a function of ion energy, neutral to ion flux ratio, and angle of incidence of the ions are in reasonably good agreement with classical MD results and experimental measurements. Finally, etch yields and SiCl x mixed layer thicknesses during simultaneous bombardment of the Si(100) surface by Cl atoms and Cl + ions are in good agreement with experimental data. In conclusion, the present work is a necessary condition for the extension of the DeepMD procedure to more complex systems of interest in plasma-surface interactions.

Artificial neural networks↗

DOE OSTI2021

Using distributions to understand neutron and x-ray production in ICF ignition capsules and other high energy density plasmas

Here this paper describes how x-ray and neutron distribution functions can be useful tools to visualize the conditions measured in many types of plasma physics experiments. In particular, we model a standard inertial confinement fusion ignition capsule that consists of a Si doped plastic ablator surrounding a layer of deuterium–tritium (DT) ice as the yield varies from 18 kJ to 16.7 MJ and use the distribution functions to show that neutrons and high energy x rays (15 keV) are produced under similar conditions when the yield is low. However, as the capsule starts to support a propagating burn due to alpha heating, the x rays and neutrons are produced under somewhat different conditions in different parts of the plasma. In particular, the x-ray production takes place mainly in the hot plastic ablator for the full yield ignition capsule under quite different plasma conditions from the DT region producing the 14 MeV neutrons, which results in x-ray images with larger radii than the corresponding neutron images. These same distribution functions can be applied to many other plasma physics experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Targeted mutagenesis with sequence–specific nucleases for accelerated improvement of polyploid crops: Progress, challenges, and prospects

Many of the world's most important crops are polyploid. The presence of more than two sets of chromosomes within their nuclei and frequently aberrant reproductive biology in polyploids present obstacles to conventional breeding. The presence of a larger number of homoeologous copies of each gene makes random mutation breeding a daunting task for polyploids. Genome editing has revolutionized improvement of polyploid crops as multiple gene copies and/or alleles can be edited simultaneously while preserving the key attributes of elite cultivars. Most genome–editing platforms employ sequence–specific nucleases (SSNs) to generate DNA double–stranded breaks at their target gene. Such DNA breaks are typically repaired via the error–prone nonhomologous end–joining process, which often leads to frame shift mutations, causing loss of gene function. Genome editing has enhanced the disease resistance, yield components, and end–use quality of polyploid crops. However, identification of candidate targets, genotyping, and requirement of high mutagenesis efficiency remain bottlenecks for targeted mutagenesis in polyploids. In this review, we will survey the tremendous progress of SSN–mediated targeted mutagenesis in polyploid crop improvement, discuss its challenges, and identify optimizations needed to sustain further progress.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Experimental test of entangled histories

Entangled histories arise when a system partially decoheres in such a way that its past cannot be described by a sequence of states, but rather a superposition of sequences of states. Such entangled histories have not been previously observed. We propose and demonstrate the first experimental scheme to create entangled history states of the Greenberger–Horne–Zeilinger (GHZ) type. In our experiment, the polarization states of a single photon at three different times are prepared as a GHZ entangled history state. We define a GHZ functional which attains a maximum value 1 on the ideal GHZ entangled history state and is bounded above by 1∕16 for any three-time history state lacking tripartite entanglement. We have measured the GHZ functional on a state we have prepared experimentally, yielding a value of 0.656±0.005, clearly demonstrating the contribution of entangled histories.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Stopping Force Analysis of 235 U Elemental Fission Product Yields for $E_n$ = 0.11–92.4 MeV

We report most evaluated elemental fission product yield distributions are not experimentally measured. Instead, the majority of evaluated distributions are based on analytic expressions of the Zp-model for relevant cumulative yields. Here we report independent elemental fission product yield distributions of a 235 U target for incident neutron energies ranging from 0.11 MeV through 92.4 MeV. Atomic numbers are calculated by an approach that combines a 2E analysis with a stopping force analysis method, developed within this paper. These analyses are applied to more than 6.1 × 10 6 fission fragment ionization tracks captured within the NIFFTE (Neutron Induced Fission Fragment Tracking Experiment) collaboration fission time projection chamber (fissionTPC). A 3-Z resolution was obtained with the fissionTPC spatial and energy resolutions. Tabulated results are presented for the atomic yield and experimentally derived Zp values as a function of pre-neutron-emission fragment masses for the complete range of incident neutron energies. The stopping-force-derived Zp values tend to support the unchanged charge distribution theory within uncertainty.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Thermalization of nuclear matter in heavy-ion collisions at Fermi energies

We analyze the time evolution of the kinetic properties of nuclear matter produced in heavy-ion collisions at Fermi energies. The collision system is simulated using Constrained Molecular Dynamics (CoMD) transport calculations whose output is the isospin, position, and momentum of the nucleons. Focusing on central 35 A·MeV 40 Ca+ 40 Ca collisions we utilize this information to extract localized momentum distributions in volume elements of 8 fm 3 and time steps of 5 fm/$c$. We then parameterize the single-particle momentum distributions with thermally motivated fit functions in the local rest frame of each cell. While the transverse-momentum distributions are well reproduced by thermal ones, the longitudinal ones carry a marked imprint of the initial nuclear motion which we capture by introducing a centroid motion into our fit functions. In particular, we find that Fermi distributions yield significantly better fits than Boltzmann ones, a consequence of the Pauli blocking implemented in CoMD. From the fits we extract the time dependence of the thermodynamic and collective properties of the excited nuclear medium. We find that the transverse temperature gradually rises to about 6 MeV, which is accompanied by a dissipation of the initial centroid motion of the incoming nuclei which vanishes at about 100 fm/c after initial impact. In conclusion, we are therefore able to track the transition of beam energy into random kinetic energy for nucleons, suggesting a three-dimensional equilibration of energy in the late stages of the collision.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗