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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11
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DOE OSTI2011

Charm quark system at the physical point of 2+1 flavor lattice QCD

We investigate the charm quark system using the relativistic heavy quark action on 2+1 flavor PACS-CS configurations previously generated on 32{sup 3}x64 lattice. The dynamical up, down, and strange quark masses are set to the physical values by using the technique of reweighting to shift the quark-hopping parameters from the values employed in the configuration generation. At the physical point, the lattice spacing equals a{sup -1}=2.194(10) GeV and the spatial extent L=2.88(1) fm. The charm quark mass is determined by the spin-averaged mass of the 1S charmonium state, from which we obtain m{sub charm}{sup MS}({mu}=m{sub charm}{sup MS})=1.260(1)(6)(35) GeV, where the errors are due to our statistics, scale determination and renormalization factor. An additional systematic error from the heavy quark is of order {alpha}{sub s}{sup 2}f(m{sub Q}a)(a{Lambda}{sub QCD}), f(m{sub Q}a)(a{Lambda}{sub QCD}){sup 2}, which are estimated to be a percent level if the factor f(m{sub Q}a) analytic in m{sub Q}a is of order unity. Our results for the charmed and charmed-strange meson decay constants are f{sub D}=226(6)(1)(5) MeV, f{sub D{sub s}}=257(2)(1)(5) MeV, again up to the heavy quark errors of order {alpha}{sub s}{sup 2}f(m{sub Q}a)(a{Lambda}{sub QCD}), f(m{sub Q}a)(a{Lambda}{sub QCD}){sup 2}. Combined with the CLEO values for the leptonic decay widths, these values yield |V{sub cd}|=0.205(6)(1)(5)(9), |V{sub cs}|=1.00(1)(1)(3)(3), where the last error is because of the experimental uncertainty of the decay widths.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

LHC diphoton Higgs signal predicted by little Higgs models

Little Higgs theory naturally predicts a light Higgs boson whose most important discovery channel at the LHC is the diphoton signal pp{yields}h{yields}{gamma}{gamma}. In this work, we perform a comparative study for this signal in some typical little Higgs models, namely, the littlest Higgs model, two littlest Higgs models with T-parity (named LHT-I and LHT-II), and the simplest little Higgs models. We find that compared with the standard model prediction, the diphoton signal rate is always suppressed and the suppression extent can be quite different for different models. The suppression is mild (< or approx. 10%) in the littlest Higgs model but can be quite severe ({approx_equal}90%) in other three models. This means that discovering the light Higgs boson predicted by the little Higgs theory through the diphoton channel at the LHC will be more difficult than discovering the standard model Higgs boson.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

High-energy photon-hadron scattering in holographic QCD

This article provides an in-depth look at hadron high-energy scattering by using gravity dual descriptions of strongly coupled gauge theories. Just like deeply inelastic scattering (DIS) and deeply virtual Compton scattering (DVCS) serve as clean experimental probes into nonperturbative internal structure of hadrons, elastic scattering amplitude of a hadron and a (virtual) photon in gravity dual can be exploited as a theoretical probe. Since the scattering amplitude at sufficiently high energy (small Bjorken x) is dominated by parton contributions (=Pomeron contributions) even in strong coupling regime, there is a chance to learn a lesson for generalized parton distribution (GPD) by using gravity dual models. We begin with refining derivation of the Brower-Polchinski-Strassler-Tan (BPST) Pomeron kernel in gravity dual, paying particular attention to the role played by the complex spin variable j. The BPST Pomeron on warped spacetime consists of a Kaluza-Klein tower of 4D Pomerons with nonlinear trajectories, and we clarify the relation between Pomeron couplings and the Pomeron form factor. We emphasize that the saddle-point value j* of the scattering amplitude in the complex j-plane representation is a very important concept in understanding qualitative behavior of the scattering amplitude. The total Pomeron contribution to the scattering is decomposed into the saddle-point contribution and at most a finite number of pole contributions, and when the pole contributions are absent (which we call saddle-point phase), kinematical variable (q,x,t)-dependence of ln(1/q) evolution and ln(1/x) evolution parameters {gamma}{sub eff} and {lambda}{sub eff} in DIS and t-slope parameter B of DVCS in HERA experiment are all reproduced qualitatively in gravity dual. All of these observations shed a new light on modeling of GPD. Straightforward application of those results to other hadron high-energy scattering is also discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Hyperon forward spin polarizabilty {gamma}{sub 0}

We present the results of a systematic leading-order calculation of hyperon Compton scattering and extract the forward spin polarizability--{gamma}{sub 0}--of hyperons within the framework of SU(3) heavy baryon chiral perturbation theory (HBChPT). The results obtained for {gamma}{sub 0} in the case of nucleons agree with that of the known results of SU(2) HBChPT when kaon loops are not considered.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Cosmogenic gamma rays and the composition of cosmic rays

We discuss the prospects of detecting the sources of ultrahigh energy (UHE) cosmic ray (CR) nuclei via their emission of cosmogenic {gamma} rays in the GeV to TeV energy range. These {gamma} rays result from electromagnetic cascades initiated by high energy photons, electrons, and positrons that are emitted by CRs during their propagation in the cosmic radiation background and are independent of the simultaneous emission of {gamma} rays in the vicinity of the source. The corresponding production power by UHE CR nuclei (with mass number A and charge Z) is dominated by pion photo production ({proportional_to}A) and Bethe-Heitler pair production ({proportional_to}Z{sup 2}). We show that the cosmogenic {gamma}-ray signal from a single steady UHE CR source is typically more robust with respect to variations of the source composition and injection spectrum than the accompanying signal of cosmogenic neutrinos. We study the diffuse emission from the sum of extragalactic CR sources as well as the point-source emission of the closest sources.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Consequences of neutrino Lorentz violation for leptonic meson decays

If the observation by OPERA of apparently superluminal neutrinos is correct, the Lagrangian for second-generation leptons must break Lorentz invariance. We calculate the effects of an energy-independent change in the neutrino speed on another observable, the charged pion decay rate. The rate decreases by a factor [1-(3/1-m{sub {mu}}{sup 2}/m{sub {pi}}{sup 2})(<v{sub {nu}}>-1)], where <v{sub {nu}}> is the (directionally averaged) neutrino speed in the pion's rest frame. This provides a completely independent experimental observable that is sensitive to the same forms of Lorentz violation as a neutrino time-of-flight measurement.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Associated Higgs-W-Boson Production at Hadron Colliders: A Fully Exclusive QCD Calculation at NNLO

We consider QCD radiative corrections to standard model Higgs-boson production in association with a W boson in hadron collisions. We present a fully exclusive calculation up to next-to-next-to-leading order (NNLO) in QCD perturbation theory. To perform this NNLO computation, we use a recently proposed version of the subtraction formalism. Our calculation includes finite-width effects, the leptonic decay of the W boson with its spin correlations, and the decay of the Higgs boson into a bb pair. We present selected numerical results at the Tevatron and the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Probing Nonrelativistic QCD Factorization in Polarized J/{psi} Photoproduction at Next-to-Leading Order

We analyze the polarization observables of J/{psi} photoproduction at next-to-leading order within the factorization formalism of nonrelativistic quantum chromodynamics (NRQCD). This is a complete next-to-leading-order study of heavy-quarkonium polarization including the full relativistic corrections due to the intermediate {sup 1}S{sub 0}{sup [8]}, {sup 3}S{sub 1}{sup [8]}, and {sup 3}P{sub J}{sup [8]} color-octet states closing a gap in the worldwide endeavor to test NRQCD factorization at the quantum level. We present theoretical predictions in the helicity, target, and Collins-Soper frames of DESY HERA, evaluated using the color-octet long-distance matrix elements previously extracted through a global fit to experimental data of unpolarized J/{psi} production, and confront them with recent measurements by the H1 and ZEUS Collaborations. We find the overall agreement to be satisfactory but the case for NRQCD to be not as strong as for the J/{psi} yield.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Implementation and Validation of Photon Transport in OpenMC

OpenMC is a Monte Carlo particle transport code focused on reactor physics calculations. It stochastically simulates neutrons moving through 3D models using constructive solid geometry and continuous-energy cross sections. Recently, a photon transport capability was added to OpenMC. In reactor simulations, photon transport is needed, for example, to account for photon heating: although the majority of the energy deposited at a fission site comes from the kinetic energy of the fission fragments, a nontrivial portion can be carried away by photons. Therefore, photons produced in neutron reactions must be simulated in order to accurately model energy deposition. OpenMC can now simulate neutron-induced photon production as well as perform pure photon calculations. The four basic photon interactions with matter — coherent (Rayleigh) scattering, incoherent (Compton) scattering, the photoelectric effect, and pair production — are modeled. Secondary processes that can create new photons (i.e., atomic relaxation, electron-positron annihilation, and bremsstrahlung) are also included. The methods implemented here were validated against MCNP6 for a variety of materials and energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2012

Measurements of the Electron Cloud Density in the PEP-II Low Energy Ring

Clouds of low energy electrons in the vacuum beam pipes of accelerators of positively charged particle beams present a serious limitation for operation of these machines at high currents. Because of the size of these accelerators, it is difficult to probe the low energy electron clouds over substantial lengths of the beam pipe. We have developed a novel technique to directly measure the electron cloud density via the phase shift induced in a TE wave that is independently excited and transmitted over a section of the accelerator. We infer the absolute phase shift with relatively high accuracy from the phase modulation of the transmission due to the modulation of the electron cloud density from a gap in the positively charged beam. We have used this technique for the first time to measure the average electron cloud density over a 50 m straight section in the positron ring of the PEP-II collider at the Stanford Linear Accelerator Center. We have also measured the variation of the density by using low field solenoid magnets to control the electrons.

43 PARTICLE ACCELERATORS↗
DOE OSTI2012

Ultra-High Gradient S-Band Linac for Laboratory And Industrial Applications

A strong demand for high gradient structures arises from the limited real estate available for linear accelerators. RadiaBeam Technologies is developing a Doubled Energy Compact Accelerator (DECA) structure: an S-band standing wave electron linac designed to operate at accelerating gradients of up to 50 MV/m. In this paper, we present the radio-frequency design of the DECA S-band accelerating structure, operating at 2.856 GHz in the {pi}-mode. The structure design is heavily influenced by NLC collaboration experience with ultra high gradient X-band structures; S-band, however, is chosen to take advantage of commonly available high power S-band klystrons.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Biochemical Process Modeling and Simulation (BPMS)

The Biochemical Process Modeling and Simulation project aims to reduce the cost and time of research by applying theory, modeling, and simulation to the most relevant bottlenecks in the biochemical process. We use molecular modeling, quantum mechanics, metabolic modeling, fluid dynamics, and reaction-diffusion methods in close collaboration with pretreatment, hydrolysis, upgrading, and TEA. The project's outcomes are increased yields and efficiency of the biochemical process, added value to products, and reduced price of fuels by specifically targeting catalytic efficiency, reactor design, enzyme efficiency, and microbial design. We work closely with experimental projects to identify problems and iterate with experiments to find and refine solutions. By working with experimentalists, we decide on problems that can be solved with simulation that could otherwise not be solved or would take too long with experiment alone to reach BETO's targets. Over the years, we have produced solutions that have resulted in determining the most likely fatty-acid derivative for passive transport out of bacteria that upgrade biomass, and we have also designed enzyme mutations for enhanced lignin upgrading. Metabolic models have been developed to tune the activity of 2,3 butanediol production for the 2030 target. A computational method to deliver understanding of how complex omics data can be interpreted in the metabolic pathways of organisms used in the Agile Biofoundry. We have found methods to overcome specific barriers and continue to develop those methods. Our reactor studies have guided the design of both the microbes and reactors for aerobic and micro-aerobic production at all scales and have been instrumental in improving the accuracy of techno-economic analysis models. This project is essential in the process of selecting the final processes for 2030 SAF production targets. More specifically, recently, we have: 1) Predicted the strength of the basic structural interactions in commodity plastics to provide guidance for plastics upcycling strategies. 2) Developed computational tool to improve the characterization of lignin-derived compounds 3) Developed new methodologies to enable Machine Learning-based Directed Evolution for protein engineering. 4) Developed Machine Learning methods to predict protein promiscuity and mutations to further improve microbial and enzymatic driven processes and demonstrated the utility of ML approaches to engineering proteins from sparse experimental datasets. 5) Developed new methods to enable high-fidelity simulation of aerobic fermentation at industrial scale and resolving mismatch of time scales through subcycling/operator splitting 7) Identified the difficulty in preventing local high-oxygen conditions in industrial bubble columns, which leads to less-desirable acetoin production, suggesting future research directions in alternative reactor configurations (e.g loop reactors, shallow-channel reactors).

BIOMASS FUELS↗
DOE OSTI2011

pH- and metal-dependent structural diversity from mononuclear to two-dimensional polymers based on a flexible tricarboxylate ligand

Six complexes based on a flexible tripodal ligand H{sub 3}TTTA (2,2',2''-[1,3,5-triazine-2,4,6-triyltris(thio)]tris-acetic acid) have been hydrothermally synthesized and structurally characterized. X-ray single-crystal diffractions reveal that they have rich structural chemistry: mononuclear, [Zn(HTTTA)(2,2'-bpy)(H{sub 2}O){sub 3}]{sub n} (1); dimeric metallamacrocycle, [Zn(HTTTA)(2,2'-bipy)(H{sub 2}O)]{sub n} (2) and [Cd(HTTTA)(2,2'-bipy)(H{sub 2}O).H{sub 2}O]{sub n} (3); two-dimensional networks with binodal (3,6)-connected CdI{sub 2} topology based on linear trinuclear M{sub 3}({mu}{sup 2}-CO{sup 2}){sub 4}({mu}{sub 2}-CO{sub 2}){sub 2} SBUs (Secondary Building Units), [M{sub 3}(TTTA){sub 2}(2,2'-bipy){sub 2}(H{sub 2}O){sub m}.nH{sub 2}O]{sub n} (M=Zn.4, m=0, n=4; Cd.5 and Mn.6, m=2; n=2). The value of pH and the metal ions has large influences on the resulting structures. The flexible tricarboxylic acid exhibits four coordination modes from monodentate to {mu}{sup 6}-bridge. Fluorescence and magnetic properties of the complexes have also been investigated in details. - Graphical abstract: Six complexes based on a flexible tricarboxylate ligand exhibit rich structural chemistry from mononuclear to 2D (3,6)-connected networks. PH and metal ions have large influences on the resulting structures. Highlights: > Six complexes based on a flexible multicarboxylate ligand have been reported. > They exhibit diverse structures from mono- and binuclear molecules to 2-D layers. > pH and metal ions have large influences on the final products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Status of the framework for research in nuclear science and engineering - 25460

The Framework for Research in Nuclear Science and Engineering (FRENSIE) is a collection of packages written in C++ that are designed primarily to aid in methods development. New features are continually being added to the various packages and as a result, the Forward Adjoint Continuous Energy Monte Carlo (FACEMC) tool provided by FRENSIE continues to undergo verification and validation. While FRENSIE is not currently open source, the ultimate goal is for it to be released as such. A few of the more recent developments in FRENSIE include the addition of combinatorial geometry capabilities using ROOT, tet and hex meshing, support for thermal neutron S (α; β) data, photon Doppler broadening, electron interactions using basic analog electron physics models as well as an elastic moment-preserving model, and atomic relaxation. Preliminary verification results for much of the newly added physics models show good agreement between FACEMC and MCNP6. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Insights into the Solvation Characteristics of Zwitterionic Deep Eutectic Solvents Using Multiple Polarity Scales

Deep eutectic solvents (DESs) formed by mixing zwitterionic hydrogen bond acceptors (HBAs) with diol- and organic acid-based hydrogen bond donors (HBDs) are popular sustainable solvents. In addition to possessing an amphiphilic character, zwitterionic DESs offer unique solvation properties, unlike those composed of halide-containing HBAs. While all other popular classes of DESs have been investigated, no study has attempted to characterize the solvation characteristics of zwitterionic DESs. In this study, the solvation properties of betaine [Bet]-, sulfobetaine-, and l-carnitine [l-Car]-based DESs were thoroughly investigated for the first time using solvatochromic dye methods and inverse gas chromatography (IGC). Herein, the Nile red polarity scale revealed that DESs composed of organic acids were generally more polar than diol-based DESs. Kamlet–Taft solvent parameters revealed that glycerol-based DESs offered exceptionally high hydrogen bond donating ability compared to those composed of 1,4-butane diol and triethylene glycol. The Abraham solvation parameter model revealed hydrogen bond basicity to be the most dominant interaction, and it was generally higher for diol-based HBDs compared to organic acid-based HBDs. Additionally, sulfobetaine HBAs possessing longer alkyl chains generally offered higher dispersive-type interactions and hydrogen bond basicity compared to [Bet] and [l-Car] salts. This is the first study to combine and compare results from solvatochromic dye methods and IGC in an attempt to comprehensively explain and predict the solvation characteristics of zwitterionic DESs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Unravelling the dynamics of the maturation protein in MS2 bacteriophage via molecular simulations

The MS2 bacteriophage capsid serves as a model system for studying viral structure and function. Mature MS2 virus consists of 178 capsid proteins and a single maturation protein (MP), which is essential for host receptor binding and infection initiation. Despite its critical role, the dynamic behavior of the capsid with the MP remains poorly understood. To address this, we conducted 0.5 µs all-atom molecular dynamics (MD) simulations of the MS2 capsid with and without the MP, revealing key insights into its structural dynamics. Our simulations showed that MP exhibits high flexibility, particularly in the “tip” and “side-loop” regions, which undergo significant motions that likely enhance its ability to engage with the F-pilus receptor. Detailed analysis of MP conformational states revealed that loop rearrangements around H357 enable transient switching between “semi-closed” and “open” conformations, suggesting a conformational selection mechanism for pilus binding. Additionally, ion interaction analyses revealed distinct sodium and chloride binding patterns, where sodium ions were mostly found at the outer capsid shell, while chloride ions interacted with the basic residues on the RNA-facing side. We also found that the presence of the MP enhances salt-bridge interactions, contributing to increased capsid stability, yet it does not significantly alter the pore sizes of pentameric and hexameric units. Together, these findings provide new insights into the functional role of the MP, highlighting its contribution to capsid stability and host receptor engagement. This study offers a foundation for understanding capsid dynamics relevant to viral infectivity and may guide future rational strategies aimed at disrupting host-virus interactions.

Capsid stability↗