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DOE OSTI2022

Unusual reactivity of a flavin in a bifurcating electron-transferring flavoprotein leads to flavin modification and a charge-transfer complex

From the outset, canonical electron transferring flavoproteins (ETFs) earned a reputation for containing modified flavin. We now show that modification occurs in the recently recognized bifurcating (Bf) ETFs as well. In Bf ETFs, the ’electron transfer’ (ET) flavin mediates single electron transfer via a stable anionic semiquinone state, akin to the FAD of canonical ETFs, whereas a second flavin mediates bifurcation (the Bf FAD). We demonstrate that the ET FAD undergoes trans- formation to two different modified flavins by a sequence of protein-catalyzed reactions that occurs specifically in the ET site, when the enzyme is maintained at pH 9 in an amine-based buffer. Our optical and mass spectrometric characterizations identify 8-formyl flavin early in the process and 8-amino flavins (8AFs) at later times. The latter have not previously been documented in an ETF to our knowledge. Mass spectrometry of flavin products formed in Tris or bis-tris-aminopropane solutions demonstrates that the source of the amine adduct is the buffer. Stepwise reduction of the 8AF demonstrates that it can explain a charge transfer band observed near 726 nm in Bf ETF, as a complex involving the hydroquinone state of the 8AF in the ET site with the oxidized state of unmodified flavin in the Bf site. This supports the possibility that Bf ETF can populate a conformation enabling direct electron transfer between its two flavins, as has been proposed for cofactors brought together in complexes between ETF and its partner proteins.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Surface modification of cathode material enhances electrochemical performance in dry-processed Li-ion battery electrodes

The transition to electric vehicles (EVs) is pivotal for achieving energy security and integrating grid stability, with lithium-ion batteries (LIBs) playing a central role in this transformation. However, the conventional wet electrode manufacturing relying on N-methyl-2-pyrrolidone (NMP) solvent is energy intensive and costly. Dry processing (DP) has emerged as a promising alternative, eliminating solvents and using polytetrafluoroethylene (PTFE) binder for electrode fabrications. Despite its advantages, DP faces a critical challenge: poor interfacial adhesion between the hydrophobic PTFE binder and the hydrophilic cathode active material (CAM), particularly LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811), which undermines electrode performance. Here, to address this, we introduced a novel vapor-phase trimethoxymethylsilane (TMMS) coating to hydrophobize the CAM surface, enhancing compatibility with PTFE. This surface modification significantly enhances binder – CAM interactions, enabling uniform mixing and robust electrode integrity without damaging the CAM particles. Our findings advance the feasibility of environmentally sustainable and cost-effective dry processing, representing a significant step toward sustainable battery manufacturing.

Choi, Junbin [Oak Ridge National Laboratory (ORNL)↗

DOE OSTI2015

Sol–gel method as a way of carbonyl iron powder surface modification for interaction improvement

This article presents a method for modification of carbonyl iron particles’ surface (CIP), (d{sub 50}=4–9 µm) by silica coatings obtained using the sol–gel method. Reaction parameters were determined to obtain dry magnetic powder with homogeneous silica coatings without further processing and without any by-product in the solid or liquid phase. This approach is new among the commonly used methods of silica coating of iron particles. No attempt has been made to cover a carbonyl iron surface by silica in a waste-free method, up to date. In the current work two different silica core/shell structures were made by the sol–gel process, based on different silica precursors: tetraethoxy-silane (TEOS) and tetramethoxy-silane (TMOS). The dependence between the synthesis procedure and thickness of silica shell covering carbonyl iron particles has been described. Surface morphology of the modified magnetic particles and the coating thickness were characterized with the use of scanning electron microscopy (SEM) and transmission electron microscopy (TEM). Determination of the physicochemical structure of the obtained materials was performed by the energy-dispersive X-ray spectroscope (EDS), and the infrared technique (IR). The surface composition was analyzed using X-ray photoelectron spectroscopy (XPS). Additionally, distribution of particle size was measured using light microscopy. The new, efficient process of covering micro-size CIP with a nanometric silica layer was shown. Results of a performed analysis confirm the effectiveness of the presented method. - Highlights: • Proper covering CIP by sol–gel silica layer avoids agglomeration. • A new solid waste-free method of CIP coating is proposed. • Examination of the properties of modified CIP in depends on washing process. • Coatings on CIP particles doesn’t change the magnetic properties of particles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Anchoring of Cu(II) onto surface of porous metal-organic framework through post-synthesis modification for the synthesis of benzimidazoles and benzothiazoles

Efficient synthesis of various benzimidazoles and benzothiazoles under mild conditions catalyzed by Cu(II) anchored onto UiO-66–NH{sub 2} metal organic framework is reported. In this manner, first, the aminated UiO-66 was modified with thiophene-2-carbaldehyde and then the prepared Schiff base was reacted with CuCl{sub 2}. The prepared catalyst was characterized by FT-IR, UV–vis, X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), N{sub 2} adsorption, inductively coupled plasma atomic emission spectroscopy (ICP-AES) and field emission scanning electron microscopy (FE-SEM). The UiO-66–NH{sub 2}–TC–Cu was applied as a highly efficient catalyst for synthesis of benzimidazole and benzothiazole derivatives by the reaction of aldehydes with 1,2-diaminobenzene or 2-aminothiophenol. The Cu(II)-containing MOF was reused several times without any appreciable loss of its efficiency. - Graphical abstract: Efficient synthesis of benzimidazoles and benzothiazoles catalyzed by Cu(II) anchored onto UiO-66–NH{sub 2} metal organic framework is reported. - Highlights: • A copper Schiff base was immobilized on UiO-66 via postsynthetic modification. • The modified MOFs were fully characterized by a variety of methods. • The catalyst was used for the preparation of benzimidazoles and benzothiazoles. • In comparison of other catalysts, our catalyst was more efficient and forceful.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

X-ray diffraction investigations of structural modifications in In-doped tin pyrophosphates

Laboratory and synchrotron x-ray powder diffraction were used to investigate the structural modifications that occur upon indium doping of tin pyrophosphate. The data collected under air, vacuum, and inert gas sample environments at temperatures (T) from 50 °C to 300 °C show that regardless of the In-doping level (0 ≤ x ≤ 0.18) all InxSn1-xP2O7 samples are isomorphic (have the same P a -3 cubic crystal structure) at all temperatures and under all the conditions investigated. The cubic lattice parameter (a) increases linearly with T at all doping levels, but the “a vs. x|T“ isotherms exhibit a robust peak at x = 0.1 when data are collected on samples measured in air. On the other hand, Rietveld refinements against data collected on InxSn1-xP2O7 samples yield values of OO bond lengths and POP bond angles that show no major changes at x = 0.1 at any temperature. This is significant, as the Sn0.9In0.1P2O7 (x = 0.1) compound is known to exhibit the highest proton conductivity within the series, but the microscopic details responsible for the increased proton conductivity are not understood. Finally, the peak observed in the “a vs. x|T“ curves vanishes if the measurements are taken on samples kept either under vacuum or in an inert gas environment. This is a remarkable behavior as it lends further support to our hypothesis that a key microscopic feature responsible for the large proton conductivity of the Sn0.9In0.1P2O7 compound is the enlargement of the lattice constant at x = 0.1.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Impact of composition modification induced by ion beam Coulomb-drag effects on the nanoindentation hardness of HT9

Accelerator-based ion irradiation is commonly used to simulate neutron damage, in lieu of neutron irradiation due to limited availability of fast flux facilities and little to no activation of the samples. Neutron atypical effects, however, must be recognized and their impact minimized in order to achieve the most accurate microstructural evolution under ion bombardment. Mechanical property changes, which arise from the synergy of numerous radiation-induced changes, are especially susceptible to these neutron atypical effects. Of these effects, a recently studied neutron atypical effect, arising from Coulomb-drag of vacuum contaminants and subsequent compositional alteration, was shown to substantially suppress swelling. Through the use of an ion beam filtering system, the resulting void swelling was shown to closely match neutron irradiation data. In this study, the impact of compositional modification via Coulomb-drag on the mechanical property changes is examined through the use of nanoindentation on a ferritic/martensitic alloy, HT9, irradiated with and without the use of the ion beam filtering system.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Modification of MELCOR for severe accident analysis of candidate accident tolerant cladding materials

A number of materials are currently under development as candidate accident tolerant fuel and cladding for application in the current fleet of commercial light water reactors (LWRs). The safe, reliable and economic operation of the nation’s nuclear power reactor fleet has always been a top priority for the nuclear industry. Continual improvement of technology, including advanced materials and nuclear fuels, remains central to the industry’s success. Enhancing the accident tolerance of light water reactors became a topic of serious discussion following the 2011 Great East Japan Earthquake, resulting tsunami, and subsequent damage to the Fukushima Daiichi nuclear power plant complex. The overall goal for the development of accident tolerant fuel (ATF) systems for LWRs is to identify alternative fuel system technologies to further enhance the safety, competitiveness, and economics of commercial nuclear power. Designed for use in the current fleet of commercial LWRs, or in reactor concepts with design certifications (GEN-III+), to achieve their goal enhanced ATF must endure loss of active cooling in the reactor core for a considerably longer period of time than the current fuel system, while maintaining or improving performance during normal operation. Many available nuclear fuel performance analysis tools are specifically developed for the current UO 2 – Zirconium alloy fuel system. The MELCOR severe-accident analysis code, under development at the Sandia National Laboratory in New Mexico (SNL-NM) for the US Nuclear Regulatory Commission (NRC), is one of these tools. This article describes modifications made to a version of the MELCOR code by the Idaho National Laboratory (INL) that allows its application to alternate fuel-cladding systems. Preliminary analysis results are presented in this paper for candidate silicon carbide and FeCrAl cladding concepts.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Heavy Flavored Jet Modification at CMS

The energy loss of jets in heavy-ion collisions is expected to depend on the flavor of the fragmenting parton. As such, measurements of jet quenching as a function of flavor place powerful constraints on the thermodynamical and transport properties of the hot and dense medium. Specifically, pPb measurements provide crucial insights into the behavior of the cold nuclear matter effect, which is required to fully understand the hot and dense medium effects on jets in PbPb collisions. In these proceedings, we present the heavy flavor jet spectra and measurements of the nuclear modification factors of b jets in both PbPb and pPb as a function of transverse momentum and pseudorapidity, at $\sqrt{s_{NN}} =$ 2.76 and 5.02 TeV, respectively. In addition, we present the first ever measurement of charm-tagged jets in a heavy-ion environment, including cross-sections and comparisons to PYTHIA in both pPb and pp.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Longitudinal dependence of B and D meson nuclear modifications in heavy-ion collisions at RHIC and the LHC

It is widely acknowledged that heavy flavor probes are sensitive to the properties of the quark-gluon plasma and are often considered an important tool for the plasma tomography studies. Forward rapidity observables can provide further insight on the dynamics of the medium due to the interplay between the medium size and the differences in the production spectra of heavy quark probes. In this proceedings we present the nuclear modification factor R AA 's for B and D mesons, as well as heavy flavor leptons, in the rapidity range -4.0 < y < 4.0 obtained from relativistic Langevin equation with gluon radiation coupled with a (3+1)-dimensional viscous hydrodynamics medium background. Finally, we present comparison with experimental data at mid-rapidity as well as predictions for different rapidity ranges.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2017

Measurements of the charm jet cross section and nuclear modification factor in pPb collisions at s NN = 5.02 TeV

The CMS Collaboration presents the first measurement of the differential cross section of jets from charm quarks produced in proton-lead (pPb) collisions at a nucleon-nucleon center-of-mass energy of $\sqrt{s{NN}}$ = 5.02 TeV, as well as results from charm quark jets in proton-proton (pp) collisions at $\sqrt{s}$= 2.76 and 5.02 TeV. By comparing the yields of the pPb and pp collision systems at the same energy, a nuclear modification factor for charm jets in pPb collisions at $\sqrt{s{NN}}$ = 5.02 TeV of $R_{pA}$ = 0.92 +/- 0.07 (stat) +/- 0.11 (syst) is obtained. This is consistent with an absence of final-state energy loss for charm quarks in pPb collisions. In addition, the fraction of jets coming from charm quarks is found to be consistent with that predicted by PYTHIA 6 for pp collisions at $\sqrt{s}$= 2.76 and 5.02 TeV, and is independent of the jet transverse momentum from 55 to 400 GeV.