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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Small radius inclusive jet production at the LHC through NNLO+NNLL

The study of hadronic jets and their substructure at hadronic colliders is crucial for improving our understanding of QCD, and searching for new physics. As such, there has been a significant effort to improve their theoretical description. In the small radius limit, inclusive jet production exhibits a universal factorization, enabling the resummation of logarithms which greatly stabilizes theoretical predictions. In this paper, we show how to combine a recently introduced framework for small-R resummation with the Stripper subtraction formalism for fragmentation, enabling next-to-next-to-leading order calculations of small-R inclusive jet production for a wide variety of processes at the LHC. We extract the two-loop constants for the jet functions, enabling for the first time next-to-next-to-leading logarithmic resummation matched to next-to-next-to-leading order perturbative calculation. We compare with CMS data for small-R jet production, and find that our results greatly improve the accuracy of the predictions at small-R, and stabilize the perturbative convergence and error estimates at larger R. Our approach is applicable to a wide class of jet substructure observables exhibiting similar factorization theorems, opening the door to an NNLO jet substructure program at the LHC.

Effective Field Theories↗
DOE OSTI2026

Prediction of dynamic behavior of a system undergoing an exchange of components using a transmission simulator method

In systems with modular design, it is of interest to perform component exchanges to upgrade components and explore new system configurations. If the dynamics of the components are known, then dynamic substructuring can be used to obtain a prediction of system performance for the new configuration. The transmission simulator method is a substructuring technique that utilizes an additional fixture to apply an elastic boundary condition to a test article such that an appropriate dynamic response can be obtained for a given substructuring application, and the technique has been used widely for performing coupling and decoupling operations. Here, in this work, a modified transmission simulator method is proposed that allows a direct exchange of components to be performed. In a numerical demonstration, the proposed method is shown to accurately predict the dynamics of an assembly that has undergone a component exchange in which the exchanged components have different material properties and different geometric properties. This approach can be applied to dynamic qualification frameworks in which structures undergo modifications or upgrades rather than complete redesigns.

Component exchange↗
DOE OSTI2015

SubDyn User's Guide and Theory Manual

SubDyn is a time-domain structural-dynamics module for multimember fixed-bottom substructures created by the National Renewable Energy Laboratory (NREL) through U.S. Department of Energy Wind and Water Power Program support. The module has been coupled into the FAST aero-hydro-servo-elastic computer-aided engineering (CAE) tool. Substructure types supported by SubDyn include monopiles, tripods, jackets, and other lattice-type substructures common for offshore wind installations in shallow and transitional water depths. SubDyn can also be used to model lattice support structures for land-based wind turbines. This document is organized as follows. Section 1 details how to obtain the SubDyn and FAST software archives and run both the stand-alone SubDyn or SubDyn coupled to FAST. Section 2 describes the SubDyn input files. Section 3 discusses the output files generated by SubDyn; these include echo files, a summary file, and the results file. Section 4 provides modeling guidance when using SubDyn. The SubDyn theory is covered in Section 5. Section 6 outlines future work, and Section 7 contains a list of references. Example input files are shown in Appendixes A and B. A summary of available output channels are found in Appendix C. Instructions for compiling the stand-alone SubDyn program are detailed in Appendix D. Appendix E tracks the major changes we have made to SubDyn for each public release.

17 WIND ENERGY↗
NASA NTRS1994

Decentralized control of large flexible structures by joint decoupling

This paper presents a novel method to design decentralized controllers for large complex flexible structures by using the idea of joint decoupling. Decoupling of joint degrees of freedom from the interior degrees of freedom is achieved by setting the joint actuator commands to cancel the internal forces exerting on the joint degrees of freedom. By doing so, the interactions between substructures are eliminated. The global structure control design problem is then decomposed into several substructure control design problems. Control commands for interior actuators are set to be localized state feedback using decentralized observers for state estimation. The proposed decentralized controllers can operate successfully at the individual substructure level as well as at the global structure level. Not only control design but also control implementation is decentralized. A two-component mass-spring-damper system is used as an example to demonstrate the proposed method.

LINEAR QUADRATIC REGULATOR MET↗
DOE OSTI2017

Fully vs. Sequentially Coupled Loads Analysis of Offshore Wind Turbines

The design and analysis methods for offshore wind turbines must consider the aerodynamic and hydrodynamic loads and response of the entire system (turbine, tower, substructure, and foundation) coupled to the turbine control system dynamics. Whereas a fully coupled (turbine and support structure) modeling approach is more rigorous, intellectual property concerns can preclude this approach. In fact, turbine control system algorithms and turbine properties are strictly guarded and often not shared. In many cases, a partially coupled analysis using separate tools and an exchange of reduced sets of data via sequential coupling may be necessary. In the sequentially coupled approach, the turbine and substructure designers will independently determine and exchange an abridged model of their respective subsystems to be used in their partners' dynamic simulations. Although the ability to achieve design optimization is sacrificed to some degree with a sequentially coupled analysis method, the central question here is whether this approach can deliver the required safety and how the differences in the results from the fully coupled method could affect the design. This work summarizes the scope and preliminary results of a study conducted for the Bureau of Safety and Environmental Enforcement aimed at quantifying differences between these approaches through aero-hydro-servo-elastic simulations of two offshore wind turbines on a monopile and jacket substructure.

17 WIND ENERGY↗
DOE OSTI2017

Groomed jets in heavy-ion collisions: sensitivity to medium-induced bremsstrahlung

Here, we argue that contemporary jet substructure techniques might facilitate a more direct measurement of hard medium-induced gluon bremsstrahlung in heavy-ion collisions, and focus specifically on the “soft drop declustering” procedure that singles out the two leading jet substructures. Assuming coherent jet energy loss, we find an enhancement of the distribution of the energy fractions shared by the two substructures at small subjet energy caused by hard medium-induced gluon radiation. Departures from this approximation are discussed, in particular, the effects of colour decoherence and the contamination of the grooming procedure by soft background. Finally, we propose a complementary observable, that is the ratio of the two-pronged probability in Pb-Pb to proton-proton collisions and discuss its sensitivity to various energy loss mechanisms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

A Strategy Combining Higher Energy C-Trap Dissociation with Neutral Loss- and Product Ion-Based MS{sup n} Acquisition for Global Profiling and Structure Annotation of Fatty Acids Conjugates

Fatty acids conjugates (FACs) are ubiquitous but found in trace amounts in the natural world. They are composed of multiple unknown substructures and side chains. Thus, FACs are difficult to be analyzed by traditional mass spectrometric methods. In this study, an integrated strategy was developed to global profiling and targeted structure annotation of FACs in complex matrix by LTQ Orbitrap. Dicarboxylic acid conjugated bufotoxins (DACBs) in Venenum bufonis (VB) were used as model compounds. The new strategy (abbreviated as HPNA) combined higher-energy C-trap dissociation (HCD) with product ion- (PI), neutral loss- (NL) based MS{sup n} (n ≥ 3) acquisition in both positive-ion mode and negative-ion mode. Several advantages are presented. First, various side chains were found under HCD in negative-ion mode, which included both known and unknown side chains. Second, DACBs with multiple side chains were simultaneously detected in one run. Compared with traditional quadrupole-based mass method, it greatly increased analysis throughput. Third, the fragment ions of side chain and steroids substructure could be obtained by PI- and NL-based MS{sup n} acquisition, respectively, which greatly increased the accuracy of the structure annotation of DACBs. In all, 78 DACBs have been discovered, of which 68 were new compounds; 25 types of substructure formulas and seven dicarboxylic acid side chains were found, especially five new side chains, including two saturated dicarboxylic acids [(azelaic acid (C{sub 9}) and sebacic acid (C{sub 10})] and three unsaturated dicarboxylic acids (u-C{sub 8}, u-C{sub 9}, and u-C{sub 10}). All these results greatly enriched the structures of DACBs in VB. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Ab initio investigations of the electronic structures and chemical bonding in LiCo{sub 6}P{sub 4} and Li{sub 2}Co{sub 12}P{sub 7}

The electronic structures of the metal-rich phosphides LiCo{sub 6}P{sub 4} and Li{sub 2}Co{sub 12}P{sub 7} were studied by DFT calculations. Both phosphides consist of three-dimensional [Co{sub 6}P{sub 4}] and [Co{sub 12}P{sub 7}] polyanionic networks which leave hexagonal channels for the lithium atoms. COOP data show strong Co–P and Co–Co bonding within the polyanions. The lithium atoms have trigonal prismatic phosphorus coordination. Total energy calculations indicate stability upon de-lithiation towards the Co{sub 6}P{sub 4} and Co{sub 12}P{sub 7} substructures - Graphical abstract: The cobalt–phosphorus networks in LiCo{sub 6}P{sub 4} and Li{sub 2}Co{sub 12}P{sub 7}. - Highlights: • Chemical bonding resolved in the metal-rich phosphides LiCo{sub 6}P{sub 4} and Li{sub 2}Co{sub 12}P{sub 7}. • Strong covalent Co–P bonding character in the [Co{sub 6}P{sub 4}] and [Co{sub 12}P{sub 7}] substructures. • Total energy calculations indicate stability of the de-lithiated substructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

A pair of novel Cd(II) enantiomers based on lactate derivatives: Synthesis, crystal structures and properties

A pair of novel 3D homochiral metal−organic frameworks (HMOFs), namely [Cd{sub 2.5}((R)-CIA){sub 6}(1,4-DIB)(H{sub 2}O){sub 2}]·((CH{sub 3}){sub 2}NH{sub 2})·H{sub 2}O (1-D), [Cd{sub 2.5}((S)-CIA){sub 6}(1,4-DIB)(H{sub 2}O){sub 2}]·((CH{sub 3}){sub 2}NH{sub 2})·H{sub 2}O (1-L), have been synthesized using lactic acid derivative ligands ((R)-H{sub 3}CIA and (S)-H{sub 3}CIA) and 1,4-DIB. Crystallographic analyses indicate that the complexes 1-D and 1-L are packed by cage substructures. Some physical characteristics, such as solid-state circular dichroism (CD), thermal stabilities and photoluminescent properties are also investigated. Our results highlight the effective method to apply lactic acid derivative ligands to form interesting HMOFs. - Graphical abstract: Using lactic acid derivative ligands ((R)-H{sub 3}CIA and (S)-H{sub 3}CIA) and 1,4-DIB to assemble with Cd{sup 2+} ions, a pair of novel 3D homochiral metal-organic frameworks (HMOFs) with cage substructures have been synthesized. Display Omitted - Highlights: • Lactic acid derivative ligands • Cage substructure • Enantiomers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Microstructure evolution and mechanical characterization of Nd:YAG laser beam welded titanium tubes

Highlights: • Joining of thin titanium tubes using laser beam welding. • Fusion zone exhibited coarse granular like grains with serrated and irregular boundaries. • Large spherical and irregular shape pores were observed at lower welding speeds. • Misorientation angle distribution indicated substructure boundaries along with single β grain formation from double α grains. • Fusion zone strengthened by substructure boundaries, solid solution strengthening and dislocation density. - Abstract: Grade 2 titanium tubes of outer diameter 60 mm and wall thickness 3.9 mm were effectively joined by Nd:YAG laser. The welding speed was varied in five levels (2.50, 2.75, 3.00, 3.25 and 3.50 m/min). The microstructure evolution was studied using optical microscopy and advanced characterization techniques. The bead geometry changed from parallel shape to wedge shape with increased welding speed due to changes in surface tension. The macrographs showed three zones namely fusion zone, heat affected zone (HAZ) and base metal. Coarse granular structure with irregular and serrated contours was observed in the fusion zone. Acicular α grains were observed at the extreme outer edge of the fusion zone due to rapid cooling. Spherical and irregular shaped pores were observed near the centerline of the fusion zone at lower welding speeds due to large amount of entrapped gases and downward sweeping solidification front. The grain size decreased with increased welding speed due to higher cooling rate. The misorientation angle distribution map showed three distinct regions. The increase in welding speed caused an increase in low angle boundaries and a reduction in very high angle boundaries. High density of dislocations was observed in the fusion zone due to thermal stresses caused by solidification. The microhardness of the fusion zone was recorded to be higher than base metal due to substructure boundaries, solute elements and dislocations. The increase in welding speed shifted the fracture location from fusion zone to base metal and fracture mode from brittle to ductile.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Probing jet decoherence in heavy ion collisions

We suggest to use the SofDrop jet grooming technique to investigate the sensitivity of jet substructure to color decoherence in heavy ion collisions. We propose in particular to analyze the two-prong probability angular distribution as a probe of the transition between the coherent and incoherent energy loss regimes. Also, we predict an increasing suppression of two-prong substructures with angle as the medium resolves more jet substructure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction

Accurate molecular property prediction is important across all fields of chemistry. Deep neural networks (DNNs) have become increasingly popular due to their ability to train automatically, avoiding the incredibly tedious process of constructing and extending traditional property estimation schemes. However, DNNs require large amounts of training data, are challenging to interpret, require large amounts of memory to load even during inference, and have severe difficulties incorporating qualitative chemical knowledge, which are often desired for molecular property prediction tasks. Here, in this study, we present PySIDT (https://github.com/zadorlab/PySIDT), a software for training and running inference on Subgraph Isomorphic Decision Trees (SIDTs). SIDTs are graph-based decision trees made of nodes associated with molecular substructures. Inference is done by descending target molecular structures down the decision tree to nodes with matching subgraph isomorphic substructures and making predictions based on the final (most specific) nodes matched. SIDTs scale down well to dataset sizes much smaller than is feasible for DNNs. As trees of molecular substructures, SIDTs are inherently readable and easy to visualize, making them easy to analyze. They are also straightforward to extend and retrain, facilitate uncertainty estimation, and enable easy integration of expert knowledge. We demonstrate the SIDT approach discussing its application to a diverse range of molecular prediction tasks: rate coefficient estimation, diffusion coefficient estimation, thermochemistry estimation, transition state bond stretch prediction, p K a prediction, stability of molecular structures, stability of surface structures, and prediction of surface lateral interaction energetics. Additionally, we demonstrate the power of the SIDT algorithms in two direct learning curve vanilla comparisons with the popular DNN-based software Chemprop and the popular gradient boosted trees-based software XGBoost on enthalpy of formation and rate coefficient prediction tasks. In particular, in the enthalpy of formation case, vanilla PySIDT is able to outperform vanilla Chemprop and XGBoost across the full range of training/validation set sizes out to 11,560 data points.

Johnson, Matthew Sean [Sandia National Laboratorie↗
DOE OSTI2019

Influence of organic cation planarity on structural templating in hybrid metal-halides

Controlling the connectivity and topology of solids is a versatile way to target desired physical properties. This is especially relevant in the realm of hybrid halide semiconductors, where the long-range connectivity of the inorganic substructural unit can lead to significant changes in optoelectronic properties such as photoluminescence, charge transport, and absorption. We present a new series of hybrid metal-halide semiconductors, (phenH 2 )BiI 5 ·H 2 O, (2,2-bpyH 2 )BiI 5 , (BrbpyH)BiI 4 ·H 2 O, (phenH 2 ) 2 Pb 3 I 10 ·2H 2 O, and (2,2-bpyH 2 ) 2 Pb 3 I 10 where (phenH 2 ) 2+ = 1,10-phenanthroline-1,10-diium, (2,2-bpyH 2 ) 2+ = 2,2'-bipyridine-1,1'-diium and (BrbpyH) + = 6,6'-dibromo-2,2'-bipyridium. These compounds allow us to observe how the planarity of the cation, induced either through structural modification in the case of (phenH 2 ) 2+ or through non-covalent interactions in (BrbpyH) + , both relative to (2,2-bpyH 2 ) 2+ , modifies the inorganic substructural unit. While the Pb 2+ series of compounds show minimal changes in inorganic connectivity, we observe large differences in the Bi 3+ series, ranging from 0-D dimers to corner- and edge-sharing 1-D chains of octahedra. We find that compounds containing (phenH 2 ) 2+ and (BrbpyH) + pack more efficiently than those with (2,2-bpyH 2 ) 2+ due to their retention of planarity leading to greater inorganic connectivity. Electronic structure calculations and optical diffuse reflectance reveal that the band gaps of these compounds are influenced by the degree of inorganic connectivity and the inorganic substructural unit distances. These results show that the structure and planarity of organic cations can directly influence both the inorganic connectivity and the optical properties that could be tuned for certain optoelectronic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

The crystal structure of methane B at 8 GPa—An α-Mn arrangement of molecules

From a combination of powder and single-crystal synchrotron x-ray diffraction data we have determined the carbon substructure of phase B of methane at a pressure of ∼8 GPa. We find this substructure to be cubic with space group I4{sup ¯}3m and 58 molecules in the unit cell. The unit cell has a lattice parameter a = 11.911(1) Å at 8.3(2) GPa, which is a factor of √2 larger than had previously been proposed by Umemoto et al. [J. Phys.: Condens. Matter 14, 10675 (2002)]. The substructure as now solved is not related to any close-packed arrangement, contrary to previous proposals. Surprisingly, the arrangement of the carbon atoms is isostructural with that of α-manganese at ambient conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

MERGING GALAXY CLUSTER A2255 IN MID-INFRARED

We present the mid-infrared (MIR) observation of a nearby galaxy cluster, A2255, by the AKARI space telescope. Using AKARI's continuous wavelength coverage between 3 and 24 {mu}m and the wide field of view, we investigate the properties of cluster member galaxies to see how the infall of the galaxies, the cluster substructures, and the cluster-cluster merger influence their evolution. We show that the excess of MIR ({approx}11 {mu}m) flux is a good indicator for discriminating galaxies at different evolutionary stages and for dividing galaxies into three classes accordingly: strong MIR-excess (N3 - S11>0.2) galaxies that include both unobscured and obscured star-forming galaxies; weak MIR-excess (-2.0 < N3 - S11 < -1.2) galaxies that are quiescent, old (>5 Gyr) galaxies where the MIR emission arises mainly from the circumstellar dust around AGB stars; and intermediate MIR-excess (-1.2 < N3 - S11 < 0.2) galaxies in between the two classes that are less than a few Gyr old past the prime star formation activity. With the MIR-excess diagnostics, we investigate how local and cluster-scale environments affect the individual galaxies. We derive the total star formation rate (SFR) and the specific SFR of A2255 using the strong MIR-excess galaxies. The dust-free, total SFR of A2255 is {approx}130 M{sub sun} yr{sup -1}, which is consistent with the SFRs of other clusters of galaxies at similar redshifts and with similar masses. We find no strong evidence that supports enhanced star formation either inside the cluster or in the substructure region, suggesting that the infall or the cluster merging activities tend to suppress star formation. The intermediate MIR-excess galaxies, representing galaxies in transition from star-forming galaxies to quiescent galaxies, are located preferentially at the medium density region or cluster substructures with higher surface density of galaxies. Our findings suggest that galaxies are being transformed from star-forming galaxies into red, quiescent galaxies from the infall region through near the core which can be explained well by ram-pressure stripping as previous simulation results suggest. We conclude that the cluster merging and the group/galaxy infall suppress star formation and transform galaxies from star-forming galaxies into quiescent galaxies, most likely due to ram-pressure stripping.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

CENTRAL REGIONS OF BARRED GALAXIES: TWO-DIMENSIONAL NON-SELF-GRAVITATING HYDRODYNAMIC SIMULATIONS

The inner regions of barred galaxies contain substructures such as off-axis shocks, nuclear rings, and nuclear spirals. These substructures may affect star formation, and control the activity of a central black hole (BH) by determining the mass inflow rate. We investigate the formation and properties of such substructures using high-resolution, grid-based hydrodynamic simulations. The gaseous medium is assumed to be infinitesimally thin, isothermal, and non-self-gravitating. The stars and dark matter are represented by a static gravitational potential with four components: a stellar disk, a bulge, a central BH, and a bar. To investigate various galactic environments, we vary the gas sound speed, c{sub s} , as well as the mass of the central BH, M{sub BH}. Once the flow has reached a quasi-steady state, off-axis shocks tend to move closer to the bar major axis as c{sub s} increases. Nuclear rings shrink in size with increasing c{sub s} , but are independent of M{sub BH}, suggesting that the ring position is not determined by the Lindblad resonances. Rings in low-c{sub s} models are narrow since they are occupied largely by gas on x{sub 2}-orbits and well decoupled from nuclear spirals, while they become broad because of large thermal perturbations in high-c{sub s} models. Nuclear spirals persist only when either c{sub s} is small or M{sub BH} is large; they would otherwise be destroyed completely by the ring material on eccentric orbits. The shape and strength of nuclear spirals depend sensitively on c{sub s} and M{sub BH} such that they are leading if both c{sub s} and M{sub BH} are small, weak trailing if c{sub s} is small and M{sub BH} is large, and strong trailing if both c{sub s} and M{sub BH} are large. While the mass inflow rate toward the nucleus is quite small in low-c{sub s} models because of the presence of a narrow nuclear ring, it becomes larger than 0.01 M{sub Sun} yr{sup -1} when c{sub s} is large, providing a potential explanation of nuclear activity in Seyfert galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

SEARCH FOR DARK MATTER ANNIHILATION SIGNALS FROM THE FORNAX GALAXY CLUSTER WITH H.E.S.S

The Fornax galaxy cluster was observed with the High Energy Stereoscopic System for a total live time of 14.5 hr, searching for very high energy (VHE; E > 100GeV) {gamma}-rays from dark matter (DM) annihilation. No significant signal was found in searches for point-like and extended emissions. Using several models of the DM density distribution, upper limits on the DM velocity-weighted annihilation cross-section ({sigma}v) as a function of the DM particle mass are derived. Constraints are derived for different DM particle models, such as those arising from Kaluza-Klein and supersymmetric models. Various annihilation final states are considered. Possible enhancements of the DM annihilation {gamma}-ray flux, due to DM substructures of the DM host halo, or from the Sommerfeld effect, are studied. Additional {gamma}-ray contributions from internal bremsstrahlung and inverse Compton radiation are also discussed. For a DM particle mass of 1 TeV, the exclusion limits at 95% of confidence level reach values of ({sigma}v){sup 95%C.L.} {approx} 10{sup -23} cm{sup 3} s{sup -1}, depending on the DM particle model and halo properties. Additional contribution from DM substructures can improve the upper limits on ({sigma}v) by more than two orders of magnitude. At masses around 4.5 TeV, the enhancement by substructures and the Sommerfeld resonance effect results in a velocity-weighted annihilation cross-section upper limit at the level of ({sigma}v){sup 95%C.L.} {approx}10{sup -26} cm{sup 3} s{sup -1}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

DARK MATTER SUBHALOS IN THE URSA MINOR DWARF GALAXY

Through numerical simulations, we study the dissolution timescale of the Ursa Minor cold stellar clump, due to the combination of phase-mixing and gravitational encounters with compact dark substructures in the halo of Ursa Minor. We compare two scenarios: one where the dark halo is made up by a smooth mass distribution of light particles and one where the halo contains 10% of its mass in the form of substructures (subhalos). In a smooth halo, the stellar clump survives for a Hubble time provided that the dark matter halo has a large core. In contrast, when the point-mass dark substructures are added, the clump survives for barely {approx}1.5 Gyr. These results suggest a strong test of the {Lambda}-cold dark matter scenario at dwarf galaxy scale.

79 ASTRONOMY AND ASTROPHYSICS↗