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All sources NASA NTRS DOE OSTI

DOE OSTI2018

Photoproduction of Triplets on Free Electrons and the Search for the Dark Photon

We have investigated the photoproduction of triplets on free electrons, γe{sup –} → e{sup +}e{sup –}e{sup –}, in which dark photon A′ can be formed as an intermediate state with subsequent decay into an e{sup +}e{sup –} pair. This effect appears as a result of the so-called kinetic mixing and is characterized by the small parameter describing the intensity of the interaction of the dark photon with charged Standard Model (SM) particles in terms of electric charge e. The search for a manifestation of A′ in this process is advantageous since the background to the A′ signal is purely electrodynamic and, hence, can be calculated with the required accuracy. We calculate this background taking into account the identity of final electrons. As regards A′, its contribution is taken into account only in Compton-type diagrams (of virtual Compton scattering) in which a virtual dark photon is a time-like particle and its propagator has the form of a Breit–Wigner resonance. It is only in the vicinity of resonance that A′ can be manifested. We calculate the invariant mass distribution of both e{sup +}e{sup –} pairs formed in the process and analyze the kinematic region in which relatively small squares of momenta transferred from the target electron to the formed electrons are excluded. In these conditions, the contribution to the differential cross section from Compton-type diagrams is not suppressed relative to the contribution of the remaining (Borsellino) diagrams. A number of limitations on parameter depending on the dark photon mass and the statistics (number) of events are obtained for a special method of gathering events in which the invariant mass of one e{sup +}e{sup –} pair remains fixed and of the other pair is scanned.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Spectral functions of nucleon form factors: Three-pion continua at low energies

We study the imaginary parts of the isoscalar electromagnetic and isovector axial form factors of the nucleon close to the 3 pi-threshold in covariant baryon chiral perturbation theory. At the two-loop level, the contributions arising from leading and next-to-leading order chiral pi N-vertices, as well as pion-induced excitations of virtual Delta(1232)-isobars, are calculated. It is found that the heavy baryon treatment overestimates substantially these 3 pi-continua. From a phenomenological analysis, that includes the narrow omega(783)-resonance or the broad a 1 -resonance, one can recognize small windows near threshold, where chiral 3 pi-dynamics prevails. However, in the case of the isoscalar electromagnetic form factors G$s\atop{E,M}$(t), the radiative correction provided by the pi 0 gamma-intermediate state turns out to be of similar size.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2014

Transverse charge and magnetization densities in the nucleon's chiral periphery

In the light-front description of nucleon structure the electromagnetic form factors are expressed in terms of frame-independent transverse densities of charge and magnetization. Recent work has studied the transverse densities at peripheral distances b = O(M{pi}{sup -1}), where they are governed by universal chiral dynamics and can be computed in a model-independent manner. Of particular interest is the comparison of the peripheral charge and magnetization densities. We summarize (a) their interpretation as spin-independent and -dependent current matrix elements; (b) the leading-order chiral effective field theory results; (c) their mechanical interpretation in the light-front formulation; (d) the large-N_c limit of QCD and the role of {Delta} intermediate states; (e) the connection with generalized parton distributions and peripheral high-energy scattering processes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Watermarks in stream processing systems: semantics and comparative analysis of Apache Flink and Google cloud dataflow

Streaming data processing is an exercise in taming disorder: from oftentimes huge torrents of information, we hope to extract powerful and timely analyses. But when dealing with streaming data, the unbounded and temporally disordered nature of real-world streams introduces a critical challenge: how does one reason about the completeness of a stream that never ends? In this paper, we present a comprehensive definition and analysis of watermarks, a key tool for reasoning about temporal completeness in infinite streams.First, we describe what watermarks are and why they are important, highlighting how they address a suite of stream processing needs that are poorly served by eventually-consistent approaches:• Computing a single correct answer, as in notifications.• Reasoning about a lack of data, as in dip detection.• Performing non-incremental processing over temporal subsets of an infinite stream, as in statistical anomaly detection with cubic spline models.• Safely and punctually garbage collecting obsolete inputs and intermediate state.• Surfacing a reliable signal of overall pipeline health.Second, we describe, evaluate, and compare the semantically equivalent, but starkly different, watermark implementations in two modern stream processing engines: Apache Flink and Google Cloud Dataflow.

Akidau, Tyler↗

DOE OSTI2023

Unitarity cuts of the worldsheet

We compute the imaginary parts of genus-one string scattering amplitudes. Following Witten’s i\varepsilon i ε prescription for the integration contour on the moduli space of worldsheets, we give a general algorithm for computing unitarity cuts of the annulus, Möbius strip, and torus topologies exactly in \alpha' α ′ . With the help of tropical analysis, we show how the intricate pattern of thresholds (normal and anomalous) opening up arises from the worldsheet computation. The result is a manifestly-convergent representation of the imaginary parts of amplitudes, which has the analytic form expected from Cutkosky rules in field theory, but bypasses the need for performing laborious sums over the intermediate states. We use this representation to study various physical aspects of string amplitudes, including their behavior in the (s,t) ( s , t ) plane, exponential suppression, decay widths of massive strings, total cross section, and low-energy expansions. We find that planar annulus amplitudes exhibit a version of low-spin dominance: at any finite energy, only a finite number of low partial-wave spins give an appreciable contribution to the imaginary part.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2012

International Shock-Wave Database Project: Report of the Requirements Workshop

We report on the requirements workshop for a new project, the International Shock-Wave database (ISWdb), which was held October 31 - November 2, 2011, at GSI, Darmstadt, Germany. Participants considered the idea of this database, its structure, technical requirements, content, and principles of operation. This report presents the consensus conclusions from the workshop, key discussion points, and the goals and plan for near-term and intermediate-term development of the ISWdb. The main points of consensus from the workshop were: (1) This international database is of interest and of practical use for the shock-wave and high pressure physics communities; (2) Intermediate state information and off-Hugoniot information is important and should be included in ISWdb; (3) Other relevant high pressure and auxiliary data should be included to the database, in the future; (4) Information on the ISWdb needs to be communicated, broadly, to the research community; and (5) Operating structure will consist of an Advisory Board, subject-matter expert Moderators to vet submitted data, and the database Project Team. This brief report is intended to inform the shock-wave research community and interested funding agencies about the project, as its success, ultimately, depends on both of these groups finding sufficient value in the database to use it, contribute to it, and support it.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2016

Frontiers in Chemical Physics

These are slides dealing with frontiers in chemical physics. The following topics are covered: Time resolving chemistry with ultrashort pulses in the 0.1-40 THz spectral range; Example: Mid-infrared absorption spectrum of the intermediate state CH 2 OO; Tracking reaction dynamics through changes in the spectra; Single-shot measurement of the mid-IR absorption dynamics; Applying 2D coherent mid-IR spectroscopy to learn more about transition states; Time resolving chemical reactions at a catalysis using mid-IR and THz pulses; Studying topological insulators requires a surface sensitive probe; Nonlinear phonon dynamics in Bi 2 Se 3 ; THz-pump, SHG-probe as a surface sensitive coherent 2D spectroscopy; Nanometer and femtosecond spatiotemporal resolution mid-IR spectroscopy; Coherent two-dimensional THz/mid-IR spectroscopy with 10nm spatial resolution; Pervoskite oxides as catalysts; Functionalized graphene for catalysis; Single-shot spatiotemporal measurements; Spatiotemporal pulse measurement; Intense, broad-band THz/mid-IR generation with organic crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Sensitivity to Dijet Resonances at Proton-Proton Colliders

A significant benchmark for discovery at a proton-proton collider is the sensitivity to a dijet resonance, X, the intermediate state of the s-channel process $pp \rightarrow X \rightarrow 2\mbox{ jets}$. To probe the highest resonance masses, hadron collider experiments have used the classic technique of searching for bumps in the mass spectrum of two individually resolved jets. In this Snowmass 2021 study, we explore the search sensitivity to multiple benchmark models of dijet resonances at current and future proton-proton colliders. We present the expected masses for $5\sigma$ discovery and 95% confidence level exclusion of diquarks, colorons, excited quarks, $W^{\prime}s$, $Z^{\prime}s$ and Randall-Sundrum gravitons, resulting from accumulation of integrated luminosities between 10 and $10^5$ fb$^{-1}$, at proton-proton colliders operating at energies $\sqrt{s}=$ 13, 14, 27, 75, 100, 150, 300 and 500 TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Theory and Simulation of Ultrafast Multidimensional Nonlinear X-ray Spectroscopy of Molecules (Final Report)

Emerging X-ray free electron laser (XFEL) beam sources offer new types of probes of matter with unprecedented spatial and temporal resolutions. These experimental advances must be met by robust theoretical and computational tools that provide predictive modeling capacity of the underlining electronic and structural dynamics. The latter will be essential for the design of sophisticated multi-pulse experiments and for their interpretation. The proposed research effort will focus on developing cutting- edge simulation tools for nonlinear multidimensional X-ray/optical spectroscopies and aims to address key questions in Priority Research Opportunities 1 (Probing and controlling electron motion within a molecule) and 3 (Capturing rare events and intermediate states in the transformation of matter) as mentioned in the BES Roundtable Report “Opportunities for Basic Research at the Frontiers of XFEL Ultrafast Science”. XFEL multidimensional nonlinear techniques, which combine sequences of X-ray and possibly optical pulses, provide a unique experimental toolbox for probing the dynamics of core and valence electronic excitations, as well as material structure. Predictive modeling of these dynamical processes requires the combination of analytical theory for nonlinear interactions of light and matter, robust quantum-chemical methodologies for the accurate description of electronic structure of various materials, and multiscale ab initio electron and nuclear dynamics techniques operating beyond Born-Oppenheimer approximation. These challenges will be addressed with three research thrusts (i) Develop and implement theoretical apparatus for modeling a broad range of multidimensional spectroscopic techniques enabled by present and upcoming XFEL facilities. This thrust also includes the incorporation of a computational module in the DOE supported open-source NWChem computational chemistry package as well as the development of other open-source codes ready for dissemination across a broad user base; (ii) Propose and design new multi-pulse experiments that make use of the capabilities of the incoming LCLS-II facility; (iii) Perform selected applications to specific molecular systems that can be carried out at LCLS-II and demonstrate how these X-ray sources may be used to study nonadiabatic dynamics through conical interactions, electronic correlations in multi-core excitons, and charge transfer/energy transfer processes. The proposed research will be carried out by a multi-disciplinary four-institution research team which combines academia and national laboratories and spans the broad and necessary expertise in theoretical spectroscopy, nonlinear optics, quantum chemistry, molecular non-adiabatic dynamics and code development. The work will be performed in a highly interactive team environment with junior researchers shared between institutions thus cementing cross- disciplinary interactions. The developed simulation tools will be immediately deployed for XFEL facility users, both experimentalists and theorists, via freely distributed codes and databases. Altogether, this project will facilitate establishing XFEL-based multidimensional spectroscopies as a novel diagnostic tool for monitoring electronic and structural dynamics in molecular materials.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2013

Chiral Dynamics and Transverse Peripheral Densities

We study the transverse charge and current densities in the periphery of the nucleon where they are governed by universal chiral dynamics. The large?distance asymptotics of the densities are derived from the spectral functions of the Dirac and Pauli form factors near the threshold at t = 4M?2 obtained from invariant chiral perturbation theory. In the equivalent light?front formulation, the peripheral densities arise from large?size ?N configurations in the nucleon?s light?front wave function obtained from the chiral Lagrangian. We compute the chiral component of the charge and current densities and explain their order?of?magnitude in the chiral expansion. We also discuss the role of ?? intermediate states in the large Nc limit and the heavy?baryon expansion of peripheral densities, and comment on progress extending an analogous analysis concerning transverse densities from form factors of the energy-momentum tensor and its connections with studies on GPDs.

Granados, Carlos↗

DOE OSTI2012

Preliminary Beam Normal Single Spin Asymmetry Results from the Qweak Experiment

The beam normal single spin asymmetry, B_n, in the scattering of a transversely polarized electron from an unpolarized target is proportional to the imaginary part of the two photon exchange amplitude. Because it can be calculated from the sum of the amplitudes for all on-shell intermediate states, a measurement provides an integral test of our understanding of the fundamental gamma_v + p --> X processes. However, B_n is highly suppressed hence is only accessible with apparatus designed to measure asymmetries smaller than 1%. This parity-conserving observable is of special interest to experiments making precision parity-violating asymmetry measurements because small amounts of residual transverse polarization in the beam can lead to percent-level corrections. The Q-weak experiment at the Thomas Jefferson National Accelerator Facility is one such experiment which aims to make a 4% measurement of the weak charge of the proton by extracting the parity-violating asymmetry in elastic e+p scattering to an accuracy of 2.5%. To better understand the small parity-conserving background coming from B_n at Q-weak kinematics, we have performed elastic scattering measurements with fully transversely polarized beam on the proton, Aluminum and Carbon. We have also made the first measurements of B_n on these targets in the Delta resonance region. Preliminary results from this data will be presented.

Waidyawansa, Buddhini↗

DOE OSTI2024

Threshold charmonium photoproduction with GlueX

We report the total and differential cross sections for J/ψ photoproduction obtained using the large acceptance GlueX spectrometer at the 12 GeV JLab accelerator over the full near-threshold kinematic region. The GlueX experiment uses tagged linearly-polarized photon beam from coherent Bremsstrahlung off a thin diamond. Charmonium photoproduction near threshold, under certain assumptions including gluon exchange and factorization, can be used to study important aspects of the gluon structure of the proton, such as the gluon GPD, the gravitational form factors, the mass radius of the proton, and the anomalous contribution to the proton mass. In the measured cross sections we find evidence for possible contributions beyond gluon exchange. The results are compared to a wide range of theoretical predictions including GPD calculations and models with open-charm intermediate states. Photoproduction near threshold of charmonium states with opposite-to-photon parity offer another opportunity, complementary to the J/ψ, to understand the reaction mechanism of the charmonium photoproduction. While we see some evidence for such states, comprehensive studies of such higher-mass charmonia can be done only with the proposed JLab energy upgrade. An electron beam energy of up to 22 GeV significantly increases the photon flux and polarization in the corresponding threshold regions allowing for precise cross section and polarization measurements there.

Pentchev, Lubomir↗

DOE OSTI2014

Evaluation of Functionalized Spider Silk Matrices: Choice of Cell Types and Controls are Important for Detecting Specific Effects

The ideal scaffold for engineering and regeneration of tissues would be a replica of the extracellular matrix (ECM), which is unique for each tissue type. The scaffold should mimic the mechanical properties of the targeted tissue and serve as matrix for adhesion, growth, migration, and differentiation of endogenous and/or implanted cells. Recent research has highlighted the potential of targeting also the environment of the intermediate states that are formed during tissue repair, since progenitor cells that contribute to tissue formation in a regenerative niche exist in an environment that is different from the final tissue (e.g., the fracture callus that is formed during osteogenesis is softer than mature bone tissue) (Polo-Corrales et al., 2014). In addition, the scaffold should not evoke inappropriate immune responses and should be degradable. To improve cell interactions, ECM-derived cell-binding peptide motifs have been extensively used (Sengupta and Heilshorn, 2010; Maia et al.,).

36 MATERIALS SCIENCE↗

DOE OSTI2023

Comparative Study of High-Resolution LysB29(Nε-myristoyl) des(B30) Insulin Structures Display Novel Dynamic Causal Interrelations in Monomeric-Dimeric Motions

The treatment of insulin-dependent diabetes mellitus is characterized by artificial supplementation of pancreatic β-cell ability to regulate sugar levels in the blood. Even though various insulin analogs are crucial for reasonable glycemic control, understanding the dynamic mechanism of the insulin analogs may help to improve the best-protracted insulin analog to assist people with type 1 diabetes (T1D) to live comfortably while maintaining tight glycemic control. Here, we present the high-resolution crystal structure of NN304, known as insulin detemir, to 1.7 Å resolution at cryogenic temperature. We computationally further investigated our crystal structure’s monomeric-dimeric conformation and dynamic profile by comparing it with a previously available detemir structure (PDB ID: 1XDA). Our structure (PDB ID: 8HGZ), obtained at elevated pH, provides electrostatically triggered minor movements in the equilibrium between alternate conformational substates compared to the previous structure, suggesting it might induce an intermediate state in the dissociation pathway of the insulin detemir’s hexamer:dihexamer equilibrium. Supplemented with orientational cross-correlation analysis by a Gaussian network model (GNM), this alternate oligomeric conformation offers the distinct cooperative motions originated by loose coupling of distant conformational substates of a protracted insulin analog that has not been previously observed.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Ab Initio Molecular Dynamics Insights into Stress Corrosion Cracking and Dissolution of Metal Oxides

Oxide phases such as α-Fe2O3 (hematite) and α-Al2O3 (corundum) are highly insoluble in water; however, subcritical crack growth has been observed in humidity nonetheless. Chemically induced bond breaking at the crack tip appears unlikely due to sterically hindered molecular transport. The molecular mechanics of a crack in corundum with a reactive force field reveal minimal lattice trapping, leading to bond breaking before sufficient space opens for water transport. To address this, we model a pre-built blunt crack with space for H2O molecule adsorption at the tip and show that it reduces fracture toughness by lowering the critical J-integral. Then, we explore stress-enhanced dissolution to understand the mechanism of crack tip blunting in the oxide/water system. Density functional theory combined with metadynamics was employed to describe atomic dissolution from flat hematite and corundum surfaces in pure water. Strain accelerates dissolution, stabilizing intermediate states with broken bonds before full atom detachment, while the free energy profile of unstrained surfaces is almost monotonic. The atomistic calculations provided input for a kinetic model, predicting the shape evolution of a blunt crack tip, which displays three distinct regimes: (i) dissolution primarily away from the tip, (ii) enhanced blunting near but not at the apex, and (iii) sharpening near the apex. The transition between regimes occurs at a low strain, highlighting the critical role of water in the subcritical crack growth of oxide scales, with dissolution as the fundamental microscopic mechanism behind this process.

Chemistry↗

DOE OSTI2025

Driving Electron Transfer in Photosystem I Using Far-Red Light: Overall Perspectives

Photosystem I (PSI) is a photosynthetic protein–pigment complex that, upon photoexcitation, transfers electrons to ferredoxin, facilitating the production of NADPH. Isolated PSI reaction centers (RCs) have also been used in hybrid systems to reduce protons and produce ‘biohydrogen’. This review article examines how various cyanobacteria with similar photosynthetic machinery utilize different wavelengths of light to execute photosynthetic electron transport through PSI. Key factors, such as, the structure of the electron transfer cofactors, the protein environment surrounding the primary donor pigments and hydrogen-bonding interactions with the surrounding protein matrix are analyzed to understand their roles in maintaining efficient electron transfer when it is driven using photons of different energies. We compare PSI complexes with known atomic structures from four species of cyanobacteria, Thermosynechococcus elongatus, Acaryochloris marina, Halomicronema hongdechloris, and Fischerella thermalis. T. elongatus is typical of most oxygenic photosynthetic organisms in that it requires visible light and uses only chlorophyll a (Chl a ) in PSI. In contrast, H. hongdechloris and F. thermalis are photoacclimating species capable of producing Chl f and Chl d that use red light when little visible light is available. A. marina , on the other hand, is adapted to red light conditions and consistently utilizes Chl d as its primary photosynthetic pigment, maintaining a stable pigment composition. Here, we explore the structural and functional differences between the PSI RCs of these organisms and the impact of these differences on electron transport. The structural differences in the cofactors influence both the absorption wavelengths of the cofactors and the energy levels of the intermediate states of electron transfer. An analysis of the surrounding protein shows how it has been adapted and underscores the interplay between the pigment structure, protein environment, and hydrogen bonding networks in tuning the efficiency and adaptability of photosynthetic mechanisms across different species of cyanobacteria.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Formation of Magnetically Truncated Accretion Disks in 3D Radiation-transport Two-temperature GRMHD Simulations

Multiwavelength observations suggest that the accretion disk in the hard and intermediate states of X-ray binaries (XRBs) and active galactic nucleus transitions from a cold, thin disk at large distances into a hot, thick flow close to the black hole (BH). However, the formation, structure, and dynamics of such truncated disks are poorly constrained due to the complexity of the thermodynamic, magnetic, and radiative processes involved. We present the first radiation-transport two-temperature general relativistic magnetohydrodynamic (GRMHD) simulations of truncated disks radiating at ~35% of the Eddington luminosity with and without large-scale poloidal magnetic flux. We demonstrate that when a geometrically thin accretion disk is threaded by large-scale net poloidal magnetic flux, it self-consistently transitions at small radii into a two-phase medium of cold gas clumps floating through a hot, magnetically dominated corona. This transition occurs at a well-defined truncation radius determined by the distance out to which the disk is saturated with magnetic flux. The average ion and electron temperatures in the semiopaque corona reach, respectively, $T_i$ ≳ 10 10 K and $T_e$ ≳ 5 × 10 8 K. The system produces radiation, powerful collimated jets, and broader winds at the total energy efficiency exceeding 90%, the highest ever energy extraction efficiency from a spinning BH by a radiatively efficient flow in a GRMHD simulation. This is consistent with jetted ejections observed during XRB outbursts. The two-phase medium may naturally lead to broadened iron line emission observed in the hard state.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1972

Effect of slow rotational diffusion on angular correlations.

The theory for perturbed angular correlations of gamma radiation has been extended to include the possibility of adiabatic variation in the interaction Hamiltonian, K, for the intermediate state. The calculation begins from a polycrystalline model. It is shown that adiabatic variation in K introduces a time dependence into the angles which express the orientation of the molecular frame. The relevance of the adiabatic limit to the use of perturbed angular correlations of gamma radiation for study of the motion of radioactive species in viscous media is discussed.

Marshall, A. G.↗