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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Leading-color two-loop QCD corrections for three-jet production at hadron colliders

We present the complete set of leading-color two-loop contributions required to obtain next-to-next-to-leading-order (NNLO) QCD corrections to three-jet production at hadron colliders. We obtain analytic expressions for a generating set of finite remainders, valid in the physical region for three-jet production. The analytic continuation of the known Euclidean-region results is determined from a small set of numerical evaluations of the amplitudes. We obtain analytic expressions that are suitable for phenomenological applications and we present a C++ library for their efficient and stable numerical evaluation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Two-loop master integrals for leading-color $$ pp\to t\overline{t}H $$ amplitudes with a light-quark loop

Abstract We compute the two-loop master integrals for leading-color QCD scattering amplitudes including a closed light-quark loop in$$ t\overline{t}H $$ t t ¯ H production at hadron colliders. Exploiting numerical evaluations in modular arithmetic, we construct a basis of master integrals satisfying a system of differential equations inϵ-factorized form. We present the analytic form of the differential equations in terms of a minimal set of differential one-forms. We explore properties of the function space of analytic solutions to the differential equations in terms of iterative integrals which can be exploited for studying the analytic form of related scattering amplitudes. Finally, we solve the differential equations using generalized series expansions to numerically evaluate the master integrals in physical phase space. As the first computation of a set of two-loop seven-scale master integrals, our results provide valuable input for analytic studies of scattering amplitudes in processes involving massive particles and a large number of kinematic scales.

Physics↗
DOE OSTI2020

Collinear expansion for color singlet cross sections

We demonstrate how to efficiently expand cross sections for color-singlet production at hadron colliders around the kinematic limit of all final state radiation being collinear to one of the incoming hadrons. This expansion is systematically improvable and applicable to a large class of physical observables. We demonstrate the viability of this technique by obtaining the first two terms in the collinear expansion of the rapidity distribution of the gluon fusion Higgs boson production cross section at next-to-next-to leading order (NNLO) in QCD perturbation theory. Furthermore, we illustrate how this technique is used to extract universal building blocks of scattering cross section like the N-jettiness and transverse momentum beam function at NNLO.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Exploring color-octet scalar parameter space in minimal R-symmetric models

In this work we study the collider phenomenology of color-octet scalars (sgluons) in minimal supersymmetric models endowed with a global continuous R symmetry. We systematically catalog the significant decay channels of scalar and pseudoscalar sgluons and identify novel features that are natural in these models. These include decays in nonstandard diboson channels, such as to a gluon and a photon; three-body decays with considerable branching fractions; and long-lived particles with displaced vertex signatures. We also discuss the single and pair production of these particles and show that they can evade existing constraints from the Large Hadron Collider, to varying extents, in large regions of reasonable parameter space. We find, for instance, that a 725 GeV scalar and a 350 GeV or lighter pseudoscalar can still be accommodated in realistic scenarios.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Dijet impact factor in DIS at next-to-leading order in the Color Glass Condensate

In this work, we compute the next-to-leading order impact factor for inclusive dijet production in deeply inelastic electron-nucleus scattering at small x Bj . Our computation, performed in the framework of the Color Glass Condensate effective field theory, includes all real and virtual contributions in the gluon shock wave background of all-twist lightlike Wilson line correlators. We demonstrate explicitly that the rapidity evolution of these correlators, to leading logarithmic accuracy, is described by the JIMWLK Hamiltonian. When combined with the next-to-leading order JIMWLK Hamiltonian, our results for the impact factor improve the accuracy of the inclusive dijet cross-section to \( \mathcal{O} \) ( \( {\alpha}_s^2 \) ln( x f /x Bj )), where x f is a rapidity factorization scale. These results are an essential ingredient in assessing the discovery potential of inclusive dijets to uncover the physics of gluon saturation at the Electron-Ion Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Single-soft emissions for amplitudes with two colored particles at three loops

We compute the three-loop correction to the universal single-soft emission current for the case of scattering amplitudes with two additional color-charged partons. We present results valid for QCD and $\mathcal{N}$ = 4 super-symmetric Yang-Mills theory. To achieve our results we develop a new integrand expansion technique for scattering amplitudes in the presence of soft emissions. Furthermore, we obtain contributions from single final-state parton matrix elements to the Higgs boson and Drell-Yan production cross section at next-to-next-to-next-to-next-to leading order (N 4 LO) in perturbative QCD in the threshold limit.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Dijet Acoplanarity in CUJET3 as a Probe of the Nonperturbative Color Structure of QCD Perfect Fluids

Using the CUJET3=DGLV+VISHNU jet-medium interaction framework, we show that dijet azimuthal acoplanarity in high energy A + A collisions is sensitive to possible non-perturbative enhancement of the jet transport coefficient, $\hat{q}$(T,E), in the QCD crossover temperature T ~ 150–300 MeV range. With jet-medium couplings constrained by global RHIC& LHC χ 2 fits to nuclear modification data on R AA (p T > 20) GeV, we compare predictions of the medium induced dijet transverse momentum squared, $Q_s^2~\langle \hat{q}L\rangle~ΔΦ^2E^2$, in two models of the temperature, T, and jet energy E dependence of the jet medium transport coefficient, $\hat{q}$(T,E)). In one model, wQGP, the chromo degrees of freedom (dof) are approximated by a perturbative dielectric gas of quark and gluons dof. In the second model, sQGMP, we consider a nonperturbative partially confined semi-Quark-Gluon-Monopole-Plasma with emergent color magnetic dof constrained by lattice QCD data. Unlike the slow variation of the scaled jet transport coefficient, $\hat{q}_{wQGP}/T^3$, the sQGMP model $\hat{q}_{sQGMP}/T^3$ features a sharp maximum in the QCD confinement crossover T range. We show that the dijet path averaged medium induced azimuthal acoplanarity, Δφ 2 , in sQGMP is robustly ~ 2 times larger than in perturbative wQGP. even though the radiative energy loss in both models is very similar as needed to fit the same R AA data. Future A+A dijet acoplanarity measurements constrained together with single jet R AA and ν n measurements therefore appears to be a promising strategy to search for possible signatures of critical opalescence like phenomena in the QCD confinement temperature range.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Spin-orbit entanglement in the Color Glass Condensate

We compute the spin-orbit correlations of quarks and gluons at small-x and show that the helicity and the orbital angular momentum of individual partons are strongly anti-aligned even in unpolarized or spinless hadrons and nuclei. Combined with the fact that gluons in the Color Glass Condensate are linearly polarized, our finding indicates that the helicity and the orbital angular momentum of single gluons are maximally entangled in a quantum mechanical sense.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Optical 14 C Tracing for Biological and Pharmaceutical Applications Using Two-Color Cavity Ringdown Spectroscopy

Laser-based 14 C quantitation has been proposed as a more affordable, higher-throughput, table-top alternative to accelerator mass spectrometry (AMS). Here, we demonstrate the feasibility of a mid-IR 14 C detector based on two-color cavity ringdown spectroscopy (2C-CRDS) for low-level 14 C isotope tracing in biological studies. The 2C-CRDS technique quantifies the sample 14 C content by measuring the 14 CO 2 absorption signals from the combusted samples with mid-IR lasers. With 2C-CRDS, we previously demonstrated the most sensitive and accurate optical measurements of 14 CO 2 . The current detection sensitivity and quantitation accuracy of the instrument, at a few parts per quadrillion (where a quadrillion = 10 15 ) 14 C/C mole fraction, is competitive against AMS. Here, by applying the 2C-CRDS 14 C sensor to two applications relevant to 14 C-labeled biochemical analysis and pharmaceutical studies, we demonstrate sub-fCi level (where 1 fCi = 10 –15 Ci) quantitation of sample 14 C activity, with a minimum sample-size requirement of 3 mg of carbon. The current measurement throughput, ~25 min/sample, is largely limited by the sampling efficiency of the online combustion and CO 2 processing interface to the 2C-CRDS instrument. The possibility of a significantly improved measurement throughput of a few minutes per sample is suggested by the results of a flow-through 14 CO 2 sampling scheme. In conclusion, this improved measurement efficiency, combined with the relatively low cost and compact size of a 2C-CRDS sensor, could potentially revolutionize high-sensitivity 14 C tracing in biological, pharmaceutical, and clinical studies.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Watching Polarons Move in the Energy and Frequency Domains Using Color Impedance Spectroscopy

The hybrid electronic–ionic transport property of π-conjugated polymers enables new (opto)electrochemical device constructs for energy conversion and storage and biosensing applications. One major challenge is separating the energy and frequency dependence of Faradaic events–those involving charge transfer and the redox processes of the conjugated backbone–from the non-Faradaic components, such as ionic motion. Herein, we combine optical spectroscopy with electrochemical impedance spectroscopy (EIS) to resolve the frequency response of ionic–electronic coupling as a function of electrochemical doping potential. First, using EIS, we identify two different frequency regimes resulting in potential-dependent capacitive elements on the order of ~10 μF/cm 2 in a high-frequency regime and ~50–150 μF/cm 2 in a low-frequency regime. Given the larger magnitude and greater potential dependence, we posit that polaronic motion is more likely to occur at low frequencies (<1 kHz) and overlaps with ionic motion. The use of color impedance spectroscopy (CIS) enables observation of polaronic motion with frequency modulation. We observe that higher doping potentials show a greater motion of polarons above the DC-bias baseline concentration for onset in electrochemical doping, but all potentials considered demonstrate a critical frequency at which the polaronic motion is “frozen” (~40 Hz). Furthermore, this critical information obtained from CIS in highly dielectric environments offers a unique figure of merit for future studies on electronic–ionic coupling by which to compare across polymer/electrolyte interfaces, including the role of a charge-supporting electrolyte, a solvent, and alternative Faradaic processes (e.g., electrocatalysis).

36 MATERIALS SCIENCE↗
DOE OSTI2025

Interplay between Cation “Coloring” and Stereochemically Active Lone Pairs in AgBiS 2 Thin Films

Solution-processed AgBiS 2 thin films were fabricated using novel thiol− amine precursor inks to investigate the stereochemical activity of Bi 3+ 6s 2 lone pairs and their impact on the structure. A dual-space analysis combining Bragg diffraction and hard X-ray photoelectron spectroscopy (HAXPES) revealed a rock salt-like average structure with local distortions linked to cation coloring. Density functional theory (DFT) and crystal orbital Hamilton population (COHP) analyses confirmed that local Bi-rich and Ag-rich nanodomains amplify stereochemical activity, whereas more mixed and cation-order nanodomains are less stereochemically active. This local, nanoscopic mixing of segregated and ordered domains would indeed explain an average Fm3̅m structure that is rock salt-like and that does not manifest the full anharmonicity and noncentrosymmetry evidenced in canonical structures with stereochemical expression. These findings provide insights into the local structural and electronic complexities governing the optoelectronic properties of AgBiS 2 thin films.

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

Characterization of Two Positional Isomers of the Cs + Gly Complex Using Two-Color, IR–IR Photobleaching of the Cryogenically Cooled Ions

Metal ion binding to amino acid residues is an important interaction motif that controls the tertiary structures of oligopeptides. Analyses of the vibrational band patterns displayed by the amino acid scaffolds are commonly used to characterize the local docking motifs. Here we carry out two-color, IR-IR photobleaching measurements to obtain isomer-selective vibrational spectra of the Cs + Gly ion-molecule complex isolated in a cryogenically cooled, radiofrequency ion trap. The distinct band patterns of two non-interconverting isomers are observed and traced to different bidentate binding motifs between Cs + and the glycine scaffold. In one isomer, the ion attaches to the oxygen atoms of the carboxyl group whereas in the other it docks to the amino nitrogen and the carbonyl oxygen. Attachment to the acid head group yields a very diffuse absorption associated the OH group engaged in a strong intramolecular H-bond that closes a 5 membered ring. Furthermore, the band assignments, rearrangement pathways and electrostatic distortion of the electron density distributions in the glycine scaffold by the proximal ion are explored with electronic structure calculations and anharmonic theory.

Infrared spectroscopy↗
DOE OSTI2026

A Chemist’s Guide to Solid-State Qubits: Diamond Color Centers as Embedded Vacancy-Centered Molecules

Diamond point defects or color centers are at the crux of solid-state quantum technology applications, from computing to sensing. Modeling molecular qubits has advanced by leaps and bounds mainly due to the advanced quantum mechanical (QM) tools in the arsenal of quantum chemists for modeling (isolated) molecular systems, which should be easily translatable for analogous systems in the solid state. Here, we simulate a series of diamond defects: a carbon vacancy (V C ) and second row substitutions that are adjacent to a V C or D C V C , with D = B, N, and O, to evaluate their magnetic and optical properties. We applied molecular orbital principles, an embedded cluster method, and a multiconfigurational QM theory to computationally characterize the above-mentioned defects for a multitude of spin, charge, and excited states. Our computational approach delivered high-quality QM insights that compare well with experiments. Furthermore, with this framework, we confirm the spin-triplets B C V C – and O C V C 0 to be analogous to N C V C – , with calculated bright transitions that respectively correspond to UV (3.80 eV) and blue (2.65 eV) light absorption and emission lifetimes (τ) of 2.3 and 5.6 ns, which are higher in energy and more short-lived (and thus brighter) than that for N C V C – : green (2.26 eV), τ = 9.5 ns.

Martirez, John Mark P. [Princeton Plasma Physics L↗
DOE OSTI2024

Coloring Tetrahedral Semiconductors: Synthesis and Photoluminescence Enhancement of Ternary II-III 2 -VI 4 Colloidal Nanocrystals

Ternary tetrahedral II-III 2 -VI 4 semiconductors, where II is Zn or Cd, III In or Ga, and VI S, Se, or Te, are of interest in UV radiation detectors in medicine and space physics as well as CO 2 photoreduction under visible light. We synthesize colloidal II-III 2 -VI 4 semiconductor nanocrystals from readily available precursors and ascertain their ternary nature by structural and spectroscopic methods, including 77 Se solid-state NMR spectroscopy. The pyramidally shaped nanocrystals range between 2 and 12 nm and exhibit optical gaps of 2–3.9 eV. In the presence of excess anions on the particle surface, treatment with Lewis acidic, Z-type ligands results in better passivation and enhanced photoluminescence. Electronic structure calculations reveal the most stable, lowest energy polymorphs and coloring patterns. This work will pave the way toward more environmentally friendly, ternary semiconductors for optoelectronics and electrocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Photoreversible Color-Switching Cu-Doped TiO2 Nanoparticles for High-Contrast Rewritable Printing

Light-printable rewritable paper that can be used multiple times has attracted extensive attention because of its potential benefits in reducing environmental pollution and energy consumption. Developing rewritable paper with high black-to-colorless contrast, lasting legibility, and a fast response is fascinating but challenging. Here, we integrate the redox chemistry of Cu2+ ions into photoreductive TiO2 nanoparticles to produce Cu-doped TiO2 nanoparticles capable of highly photoreversible switching between colorless and black with excellent contrast and color stability. Incorporating such nanoparticles into hydroxyethyl cellulose produces a rewritable paper with the same appearance as that of conventional paper. More importantly, it demonstrates great features promising for practical applications, including high black-to-colorless contrast, fast light-printing (<20 s), long legible time (>3 days), high reversibility (>50 cycles), high resolution (90 μm), and large scale (A4 size) applicability.

Wang, Wenshou↗
DOE OSTI2026

High-Performance Near-Infrared Quantum Emission from Color Centers in hBN

Color centers hosted in hexagonal boron nitride (hBN) have emerged as a highly promising platform for single-photon emission and spin-photon technologies relevant to quantum communication and quantum networking. As a wide bandgap van der Waals material, hBN can host optically active quantum defects across a broad spectral range. Here, we demonstrate a simple and scalable oxygen-plasma process that reproducibly creates single quantum emitters in hBN with blinking-free zero-phonon lines (ZPLs) spanning near-infrared (NIR) from 700 up to 971 nm. These emitters combine MHz-level brightness, single-photon purity up to 99.9%, and ultranarrow cryogenic line widths down to 2.7 GHz under quasi-resonant excitation, placing them in a particularly attractive regime for quantum photonics. Photostability measurements further reveal resistance to photobleaching, subnanometer spectral stability over long time scales, and near-shot-noise-limited intensity fluctuations. Analysis of the phonon sidebands shows weak vibronic coupling and ZPL-dominated emission, with Debye–Waller factors approaching 50%. Control experiments together with elemental mapping support oxygen incorporation as a necessary ingredient in activating the NIR emitter population, while first-principles calculations identify O N V N and O N V N H as the leading defect candidates. These results establish a high-performance NIR quantum-emitter platform in hBN for free-space quantum networking and future integrated quantum-photonic architectures.

2D materials↗
DOE OSTI2022

Dual-Color Optical Recording of Bioelectric Potentials by Polymer Electrochromism

Optical recording based on voltage-sensitive fluorescent reporters allows for spatial flexibility of measuring from desired cells, but photobleaching and phototoxicity of the fluorescent labels often limit their sensitivity and recording duration. Voltage-dependent optical absorption, rather than fluorescence, of electrochromic materials, would overcome these limitations to achieve long-term optical recording of bioelectrical signals. Electrochromic materials such as PEDOT:PSS possess the property that an applied voltage can either increase or decrease the light absorption depending on the wavelength. In this work, we harness this anticorrelated light absorption at two different wavelengths to significantly improve the signal detection. With dual-color detection, electrical activity from cells produces signals of opposite polarity, while artifacts, mechanical motions, and technical noises are uncorrelated or positively correlated. Using this technique, we are able to optically record cardiac action potentials with a high signal-to-noise ratio, 10 kHz sampling rate, >15 min recording duration, and no time-dependent degradation of the signal. Furthermore, we can reliably perform multiple recording sessions from the same culture for over 25 days.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

[2 + 2] Cycloaddition Produces Divalent Organic Color-Centers with Reduced Heterogeneity in Single-Walled Carbon Nanotubes

Organic color centers (OCCs), generated by the covalent functionalization of single-walled carbon nanotubes, have been exploited for chemical sensing, bioimaging, and quantum technologies. However, monovalent OCCs can assume at least 6 different bonding configurations on the sp 2 carbon lattice of a chiral nanotube, resulting in heterogeneous OCC photoluminescence emissions. Herein, we show that a heat-activated [2 + 2] cycloaddition reaction enables the synthesis of divalent OCCs with a reduced number of atomic bonding configurations. The chemistry occurs by simply mixing enophile molecules (e.g., methylmaleimide, maleic anhydride, and 4-cyclopentene-1,3-dione) with an ethylene glycol suspension of SWCNTs at elevated temperature (70–140 °C). Unlike monovalent OCC chemistries, we observe just three OCC emission peaks that can be assigned to the three possible bonding configurations of the divalent OCCs based on density functional theory calculations. Notably, these OCC photoluminescence peaks can be controlled by temperature to decrease the emission heterogeneity even further. Furthermore, this divalent chemistry provides a scalable way to synthesize OCCs with tightly controlled emissions for emerging applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗