SEARCH · Engineering Papers

Results for “Fragmentation”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 397 records · Page 22

All sources NASA NTRS DOE OSTI

DOE OSTI2024

Electric fields imbue enzyme reactivity by aligning active site fragment orbitals

It is broadly recognized that intramolecular electric fields, produced by the protein scaffold and acting on the active site, facilitate enzymatic catalysis. This field effect can be described by several theoretical models, each of which is intuitive to varying degrees. In this contribution, we show that a fundamental effect of electric fields is to generate electrostatic potentials that facilitate the energetic alignment of reactant frontier orbitals. We apply this model to demystify the impact of electric fields on high-valent iron–oxo heme proteins: catalases, peroxidases, and peroxygenases/monooxygenases. Specifically, we show that this model easily accounts for the observed field-induced changes to the spin distribution within peroxidase active sites and explains the transition between epoxidation and hydroxylation pathways seen in Cytochrome P450 active site models. Thus, for the intuitive interpretation of the chemical effect of the field, the strategy involves analyzing the response of the orbitals of active site fragments, and their energetic alignment. We note that the energy difference between fragment orbitals involved in charge redistribution acts as a measure for the chemical hardness/softness of the reactive complex. This measure, and its sensitivity to electric fields, offers a single parameter model from which to quantitatively assess the effects of electric fields on reactivity and selectivity. Thus, the model provides an additional perspective to describe electrostatic preorganization and offers ways for its manipulation.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Mechanisms and dynamics of the NH + 2 + H + and NH + + H + + H fragmentation channels upon single-photon double ionization of NH 3

We present state-selective measurements on the NH$_2^{+}$ + H$^{+}$ and NH$^{+}$ + H$^{+}$ + H dissociation channels following single-photon double ionization at 61.5 eV of neutral NH$_{3}$, where the two photoelectrons and two cations are measured in coincidence using 3-D momentum imaging. Three dication electronic states are identified to contribute to the NH$_2^{+}$ + H$^{+}$ dissociation channel, where the excitation in one of the three states undergoes intersystem crossing prior to dissociation, producing a cold NH$_2^+$ fragment. In contrast, the other two states directly dissociate, producing a ro-vibrationally excited NH$_2^+$ fragment with roughly 1 eV of internal energy. The NH$^{+}$ + H$^{+}$ + H channel is fed by direct dissociation from three intermediate dication states, one of which is shared with the NH$_2^{+}$ + H$^{+}$ channel. We find evidence of autoionization contributing to each of the double ionization channels. Finally, the distributions of the relative emission angle between the two photoelectrons, as well as the relative angle between the recoil axis of the molecular breakup and the polarization vector of the ionizing field, are also presented to provide insight on the ionization mechanisms for the different dication states.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

2D imaging of absolute methyl concentrations in nanosecond pulsed plasma by photo-fragmentation laser-induced fluorescence

The methyl radical plays a central role in plasma-assisted hydrocarbon chemistry but is challenging to detect due to its high reactivity and strongly pre-dissociative electronically excited states. In this work, we report the development of a photo-fragmentation laser-induced fluorescence (PF-LIF) diagnostic for quantitative 2D imaging of methyl profiles in a plasma. This technique provides temporally and spatially resolved measurements of local methyl distributions, including in near-surface regions that are important for plasma-surface interactions such as plasma-assisted catalysis. The technique relies on photo-dissociation of methyl by the fifth harmonic of a Nd:YAG laser at 212.8 nm to produce CH fragments. These photofragments are then detected with LIF imaging by exciting a transition in the B-X(0, 0) band of CH with a second laser at 390 nm. Fluorescence from the overlapping A-X(0, 0), A-X(1, 1), and B-X(0, 1) bands of CH is detected near 430 nm with the A-state populated by collisional B-A electronic energy transfer. This non-resonant detection scheme enables interrogation close to a surface. The PF-LIF diagnostic is calibrated by producing a known amount of methyl through photo-dissociation of acetone vapor in a calibration gas mixture. We demonstrate PF-LIF imaging of methyl production in methane-containing nanosecond pulsed plasmas impinging on dielectric surfaces. Absolute calibration of the diagnostic is demonstrated in a diffuse, plane-to-plane discharge. Measured profiles show a relatively uniform distribution of up to 30 ppm of methyl. Relative methyl measurements in a filamentary plane-to-plane discharge and a plasma jet reveal highly localized intense production of methyl. The utility of the PF-LIF technique is further demonstrated by combining methyl measurements with formaldehyde LIF imaging to capture spatiotemporal correlations between methyl and formaldehyde, which is an important intermediate species in plasma-assisted oxidative coupling of methane.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Four α correlations in nuclear fragmentation: a game of resonances *

Abstract Heavy ion collisions near the Fermi energy produce a ‘freezout’ region where fragments appear and later decay, emitting mainly neutrons, protons, alpha particles, and gamma rays. These decay products carry information about the decaying nuclei. Fragmentation events may result in high yields of boson particles, especially alpha particles, and may carry important information about the nuclear Bose Einstein condensate (BEC). We study ‘in medium’ four α correlations and link them to the ‘fission’ of 16 O in two 8 Be in the ground state or 12 C * (Hoyle state)+ α . Using novel techniques for the correlation functions, we confirm the resonance of 16 O at 15.2 MeV excitation energy, and the possibility of a lower resonance, close to 14.72 MeV. The latter resonance is the result of all α particles having 92 keV relative kinetic energies.

Physics↗

DOE OSTI2021

Lagrangian particle model for 3D simulation of pellets and SPI fragments in tokamaks

A 3D numerical model for the ablation of pellets and shattered pellet injection (SPI) fragments in tokamaks in the plasma disruption mitigation and fueling parameter space has been developed based on the Lagrangian particle code [R. Samulyak, X. Wang, H.-S. Chen, Lagrangian Particle Method for Compressible Fluid Dynamics, J. Comput. Phys., 362 (2018), 1-19]. The pellet code implements the low magnetic Reynolds number MHD equations, kinetic models for the electronic heating, a pellet surface ablation model, an equation of state that supports multiple ionization states, radiation, and a model for grad-B drift of the ablated material across the magnetic field. The Lagrangian particle algorithm is highly adaptive, capable of simulating a large number of fragments in 3D while eliminating numerical difficulties of dealing with the tokamak background plasma. The code has achieved good agreement with theory for spherically symmetric ablation flows. Axisymmetric simulations of neon and deuterium pellets in magnetic fields ranging from 1 to 6 Tesla have been compared with previous simulations using the FronTier code, and very good agreement has also been obtained. Furthermore, the main physics contribution of the paper is a detailed study of the influence of 3D effects, in particular grad-B drift, on pellet ablation rates and properties of ablation clouds. Smaller reductions of ablation rates in magnetic fields compared to axially symmetric simulations have been demonstrated because the ablated material is not confined to narrowing channels in the presence of grad-B drift. Contribution of various factors in the grad-B drift model has also been quantified.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Small-𝑥 Factorization in the Target Fragmentation Region

We consider the differential cross-section for single-inclusive jet production with transverse momentum 𝑃 ⊥ in deep inelastic scattering at small Bjorken 𝑥 Bj , mediated by a virtual photon with virtuality 𝑄 2 . Unlike most studies at small 𝑥, which focus on particle production in the current fragmentation region, we investigate the kinematic regime where the jet is produced in the target fragmentation hemisphere of the Breit frame, and with 𝑃 ⊥ ≪ 𝑄. For a longitudinally polarized photon, we demonstrate that this cross section is not power suppressed in 𝑃 ⊥ /𝑄 and we derive a factorized expression in terms of extended quark and gluon jet fracture functions. Our formula, valid at next-to-leading order in 𝛼 𝑠 at small 𝑥, is akin to the Altarelli-Martinelli identity for the longitudinal DIS structure function. Numerical estimates show that the extended quark jet fracture function is the most sensitive to saturation effects in large nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Uncertainty quantification of optical models in fission fragment deexcitation

Here, we take the first step towards incorporating compound nuclear observables at astrophysically relevant energies into the experimental evidence used to constrain optical models, by propagating the uncertainty in two global optical potentials, one phenomenological and one microscopic, to correlated fission observables using the Monte Carlo Hauser-Feshbach formalism. We compare to a wide range of historic and recent experimental fission measurements, and discuss in detail regions of disagreement. We find that the parametric optical model uncertainty in neutron-fragment correlated observables involving neutron energy is significant. On the other hand, we observe that other experimental features, particularly neutron-fragment correlations near the 132 Sn shell closure and the high energy component of neutron spectra, are unlikely to be explained by the optical potential, and will require further experimental and theoretical effort to explain.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Fragment-based initialization for quantum subspace methods

Here, we present a novel quantum-classical algorithm called LAS-QKSD for multireference systems, by combining a classical localized active space (LAS) fragment-based multireference algorithm with the quantum Krylov subspace diagonalization (QKSD) method for quantum computers. The algorithm uses wave function information from a LAS self-consistent field (LASSCF) calculation to prepare an initial state with better overlap with the target ground state than the Hartree-Fock state. This is coupled with the use of QKSD to ultimately converge to the exact energy, providing faster convergence than starting from the Hartree-Fock state. Fragmentation has the two-fold benefit of fewer configurations on the classical side of the algorithm as well as fewer state preparation gates on the quantum side. First, we compare the LAS-QKSD method to the classical LASSCF method and to QKSD with a Hartree-Fock initial state. We then examine ways to load the LASSCF wave function using direct initialization and a QKSD-motivated spectral filtering approach. Finally, using a bimetallic complex, we show that the LAS-QKSD method is an efficient alternative to highly expensive complete active space SCF (CASSCF) calculations on strongly correlated systems.

D'Cunha, Ruhee↗

DOE OSTI2023

Spatial orientation of the fission fragment intrinsic spins and their correlations

New experimental and theoretical results obtained in 2021 made it acutely clear that more than 80 years after the discovery of nuclear fission we do not understand the generation and dynamics of fission fragment (FF) intrinsic spins well, in particular their magnitudes, their spatial orientation, and their correlations. The magnitude and orientation of the primary FFs have a crucial role in defining the angular distribution and correlation between the emitted prompt neutrons, and subsequent emission of statistical (predominantly $E1$) and stretched $E2$ $γ$ rays, and their correlations with the final fission fragments. Here, we present detailed microscopic evaluations of the FF intrinsic spins, for both even- and odd-mass FFs, and of their spatial correlations. In conclusion, these point to a well-defined three-dimensional FF intrinsic spin dynamics, characteristics absent in semiphenomenological studies, due to the presence of the twisting spin modes, which artificially were suppressed in semiphenomenological studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Measurements of jet observables sensitive to $\textit{b}$-quark fragmentation in $t\bar{t}$ events at the LHC with the ATLAS detector

Several observables sensitive to the fragmentation of $\textit{b}$ quarks into $\textit{b}$ hadrons are measured using 36 fb -1 of $\sqrt{s}$ = 13 TeV proton-proton collision data collected with the ATLAS detector at the LHC. Jets containing b hadrons are obtained from a sample of dileptonic $t\bar{t}$ events, and the associated set of charged-particle tracks is separated into those from the primary $\textit{pp}$ interaction vertex and those from the displaced b-decay secondary vertex. This division is used to construct observables that characterize the longitudinal and transverse momentum distributions of the $\textit{b}$ hadron within the jet. The measurements have been corrected for detector effects and provide a test of heavy-quark-fragmentation modeling at the LHC in a system where the top-quark decay products are color connected to the proton beam remnants. The unfolded distributions are compared with the predictions of several modern Monte Carlo parton-shower generators and generator tunes, and a wide range of agreement with the data is observed, with $\textit{p}$ values varying from 5 × 10 -4 to 0.98. These measurements complement similar measurements from $e^+e^-$ collider experiments in which the $\textit{b}$ quarks originate from a color singlet $Z/γ^{\ast}$.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

First simultaneous global QCD analysis of dihadron fragmentation functions and transversity parton distribution functions

We perform a comprehensive study within quantum chromodynamics (QCD) of dihadron observables in electron-positron annihilation, semi-inclusive deep-inelastic scattering, and proton-proton collisions, including recent cross section data from Belle and azimuthal asymmetries from STAR. We extract simultaneously for the first time π + π − dihadron fragmentation functions (DiFFs) and the nucleon transversity distributions for up and down quarks as well as antiquarks. For the transversity distributions we impose their small- x asymptotic behavior and the Soffer bound. In addition, we utilize a new definition of DiFFs that has a number density interpretation to then calculate expectation values for the dihadron invariant mass and momentum fraction. Furthermore, we investigate the compatibility of our transversity results with those from single-hadron fragmentation (from a transverse momentum dependent/collinear twist-3 framework) and the nucleon tensor charges computed in lattice QCD. We find a universal nature to all of this available information. Future measurements of dihadron production can significantly further this research, especially, as we show, those that are sensitive to the region of large parton momentum fractions. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Polarized 𝐽/𝜓 production in semi-inclusive DIS at large 𝑄 2 : Comparing quark fragmentation and photon-gluon fusion

We compare the relative importance of different mechanisms for polarized 𝐽/𝜓 production in semi-inclusive deep inelastic scattering processes at large 𝑄 2 . The transverse momentum dependent (TMD) factorization framework and nonrelativistic quantum chromodynamics are used to study the leading contributions from light quark fragmentation to polarized 𝐽/𝜓, and compared to direct production via photon-gluon fusion, which can proceed through color-singlet as well as color-octet mechanisms. We identify kinematic regimes where light quark fragmentation dominates, allowing for the extraction of the 3 𝑆$^{[8]}_{1}$ matrix element, as well as regimes where photon gluon fusion dominates, suggesting that the gluon TMD parton distribution function can be probed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Critical Scaling of Solid Fragmentation at Quasistatic and Finite Strain Rates

Here, using two-dimensional simulations of sheared, brittle solids, we characterize the resulting fragmentation and explore its underlying critical nature. Under quasistatic loading, a power-law distribution of fragment masses emerges after fracture which grows with increasing strain. With increasing strain rate, the maximum size of a grain decreases and a shallower distribution is produced. We propose a scaling theory for distributions based on a fractal scaling of the largest mass with system size in the quasistatic limit or with a correlation length that diverges as a power of rate in the finite-rate limit. Critical exponents are measured using finite-size scaling techniques.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Dynamical moment fragmentation in the all-in all-out pyrochlore Nd 2 ⁢Sn 2⁢ O 7

We report single crystal neutron spectroscopy and bulk characterization on hydrothermally grown Nd 2 Sn 2 O 7 , revealing magnetic moment fragmentation embedded within the all-in–all-out ordered state. The spectra reveal a nearly flat band with pinch-point momentum dependence accompanied by dispersive branches that produce half-moon features across multiple Brillouin zones. These defining signatures are captured quantitatively by a minimal dipolar-octupolar spin Hamiltonian, demonstrating excellent agreement between experiment and theory. The higher flat-mode energy helps account for the absence of dynamical interference in prior μSR studies, while the lack of any photon-like excitation imposes strict constraints on the proposed Coulombic antiferromagnet scenario. Furthermore, our results extend moment fragmentation to Nd 2 Sn 2 O 7 and identify it as a clean, tractable platform for quantitative exploration of emergent gauge field physics in frustrated magnets.

DC susceptibility measurements↗

DOE OSTI2023

Residual Stresses Affect Cell Fragment Movement

Predictive modeling tools such as the finite element method can be of tremendous help in assessing the reliability and long-term performance of photovoltaic modules. In order to obtain accurate results, the proper modeling of materials and manufacturing processes are of utmost importance. Module fabrication introduces thermo-mechanical stresses inside the module laminate, which need to be accounted for as residual stresses in finite element simulations. We found that cell fragment movement and crack opening displacements of fractured silicon cells within modules are affected by those residual stresses. Cell cracking remains a challenging topic in assessing the reliability and durability of damaged modules. Hence, accurately quantifying the separation and movement between cell fragments creates the foundation for establishing reliable lifetime and performance assessments of fractured silicon modules. Here, we present a modeling approach that uses upper and lower bounds to accurately account for the residual stresses introduced by the module lamination process. We designed a four-point flexure coupon test of a laminated, fractured silicon strip to validate our numerical results and found good agreement between our modeling methodology and the experimental data. Finally, we discuss the implications of the residual stresses on the normal crack opening and metallization wear-out of fractured silicon cells.

14 SOLAR ENERGY↗

DOE OSTI2020

A New Pneumococcal Capsule Type, 10D, is the 100th Serotype and Has a Large cps Fragment from an Oral Streptococcus

Streptococcus pneumoniae (pneumococcus) is a major human pathogen producing structurally diverse capsular polysaccharides. Widespread use of highly successful pneumococcal conjugate vaccines (PCVs) targeting pneumococcal capsules has greatly reduced infections by the vaccine types but increased infections by nonvaccine serotypes. Herein, we report a new and the 100th capsule type, named serotype 10D, by determining its unique chemical structure and biosynthetic roles of all capsule synthesis locus (cps) genes. The name 10D reflects its serologic cross-reaction with serotype 10A and appearance of cross-opsonic antibodies in response to immunization with 10A polysaccharide in a 23-valent pneumococcal vaccine. Genetic analysis showed that 10D cps has three large regions syntenic to and highly homologous with cps loci from serotype 6C, serotype 39, and an oral streptococcus strain (S. mitis SK145). The 10D cps region syntenic to SK145 is about 6 kb and has a short gene fragment of wciNα at the 5' end. The presence of this nonfunctional wciNα fragment provides compelling evidence for a recent interspecies genetic transfer from oral streptococcus to pneumococcus. Since oral streptococci have a large repertoire of cps loci, widespread PCV usage could facilitate the appearance of novel serotypes through interspecies recombination.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Charm fragmentation fractions and $\mathbf {c\overline{c}}$ cross section in p–Pb collisions at $\mathbf {\sqrt{s _{NN}}=5.02 TeV}$

The total charm-quark production cross section per unit of rapidity dσ($\mathbf {c\overline{c}}$)/dy, and the fragmentation fractions of charm quarks to different charm-hadron species f(c → h c ), are measured for the first time in p–Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV at midrapidity (–0.96 < y < 0.04 in the centre-of-mass frame) using data collected by ALICE at the CERN LHC. The results are obtained based on all the available measurements of prompt production of ground-state charm-hadron species: D 0 , D + , D$^{+}_{s}$, and J/ψ mesons, and Λ$^{+}_{c}$ and $Ξ$$^{0}_{c}$ baryons. The resulting cross section is dσ($\mathbf {c\overline{c}}$)/dy = 219.6 ± 6.3 (stat.) $^{+10.5}_{–11.8}$ (syst.) $^{+8.3}_{–2.9}$ (extr.) ± 5.4 (BR) ± 4.6 (lumi.) ± 19.5 (rapidity shape) + 15.0 (Ω$^{0}_{c}$) mb, which is consistent with a binary scaling of pQCD calculations from pp collisions. The measured fragmentation fractions are compatible with those measured in pp collisions at $\sqrt{s_{NN}}$ = 5.02 and 13 TeV, showing an increase in the relative production rates of charm baryons with respect to charm mesons in pp and p–Pb collisions compared with e + e – and e – p collisions. The p T -integrated nuclear modification factor of charm quarks, R pPb ($\mathbf {c\overline{c}}$) = 0.91 ± 0.04 (stat.) $^{+0.08}_{–0.09}$ (syst.) $^{+0.05}_{–0.03}$ (extr.) ± 0.03 (lumi.), is found to be consistent with unity and with theoretical predictions including nuclear modifications of the parton distribution functions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Microfluidic delivery of cutting enzymes for fragmentation of surface-adsorbed DNA molecules

We describe a method for fragmenting, in-situ, surface-adsorbed and immobilized DNAs on polymethylmethacrylate(PMMA)-coated silicon substrates using microfluidic delivery of the cutting enzyme DNase I. Soft lithography is used to produce silicone elastomer (Sylgard 184) gratings which form microfluidic channels for delivery of the enzyme. Bovine serum albumin (BSA) is used to reduce DNase I adsorption to the walls of the microchannels and enable diffusion of the cutting enzyme to a distance of 10mm. Due to the DNAs being immobilized, the fragment order is maintained on the surface. Possible methods of preserving the order for application to sequencing are discussed.

Budassi, Julia↗