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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Chemistry and Interfacial Structure Promoting Quasi-van der Waals Epitaxial Growth of WS 2 Nanosheets on Sapphire for Prospective Application in Field-Effect Transistors

How do chemical and structural modifications to the supporting crystal surface affect the subsequent van der Waals (vdW) or quasi(Q)-vdW epitaxial growth of 2D nanocrystals? Developing an atomic-scale picture of such an interfacial system is crucial for understanding its impact on the physical and chemical properties of the supported 2D materials. The elucidation of the interfacial structure and chemistry needed to promote the Q-vdW epitaxial growth of 2D tungsten disulfide (WS 2 ) nanocrystals contributes to the growth mechanism understanding, thus pushing forward the integration of such atomically thin semiconductors toward real field-effect transistor applications. In addition to an atomic-force microscopy top view, we showcase a combination of X-ray techniques for a top-to-bottom investigation of the complexities of the buried interface structures. Furthermore, this approach uses X-ray photoelectron spectroscopy, X-ray standing wave excited X-ray fluorescence, and crystal truncation rod scattering to produce a highly resolved chemical-state-specific 3D atomic map for the extended interface structure of WS 2 /α-Al 2 O 3 (001). Employing these detailed analysis methods, along with density functional theory to further refine the picoscale structure, we demonstrate how two different types of interface engineering during the pregrowth stage lead to significant differences in the chemical and structural modifications to the terminal surface of c-face sapphire, which in turn leads to substantial differences in the submonolayer growth of supported WS 2 2D nanocrystals in terms of lateral domain sizes, epitaxial registry, vdW gaps, and stability.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Search for CP violation in events with top quarks and Z bosons at $\sqrt{s}$ = 13 and 13.6 TeV

A search for the violation of the charge-parity (CP) symmetry in the production of top quarks in association with Z bosons is presented, using events with at least three charged leptons and additional jets. The search is performed in a sample of proton-proton collision data collected by the CMS experiment at the CERN LHC in 2016–2018 at a center-of-mass energy of 13 TeV and in 2022 at 13.6 TeV, corresponding to a total integrated luminosity of 173 fb –1 . For the first time in this final state, observables that are odd under the CP transformation are employed. Also for the first time, physics-informed machine-learning techniques are used to construct these observables. While for standard model (SM) processes the distributions of these observables are predicted to be symmetric around zero, CP-violating modifications of the SM would introduce asymmetries. Two CP-odd operators $\mathcal{O}$$^{I}_{tW}$ and $\mathcal{O}$$^{I}_{tZ}$ in the SM effective field theory are considered that may modify the interactions between top quarks and electroweak bosons. The obtained results are consistent with the SM prediction within two standard deviations, and exclusion limits on the associated Wilson coefficients of –2.7 < $c$$^{I}_{tW}$ < 2.5 and –0.2 < $c$$^{I}_{tZ}$ < 2.0 and are set at 95 % confidence level. The largest discrepancy is observed in $c$$^{I}_{tZ}$ where data is consistent with positive values, with an observed local significance with respect to the SM hypothesis of 2.5 standard deviations, when only linear terms are considered.

CMS↗
DOE OSTI2024

Radiative and continuum dampings of reversed shear Alfvén eigenmodes and perturbative analysis limitations for tokamaks

A careful theoretical analysis of the excitation of Alfvén eigenmodes (AEs), such as TAE (toroidicity-induced AE) and RSAE (reversed shear AE), by superalfvenic energetic particles is required for reliable predictions of energetic ion relaxation in present day fusion experiments. This includes the evaluation of different AE damping mechanisms including radiative and continuum dampings which are the focus of this study. A recent comprehensive benchmark of different eigenmode solvers including gyrokinetic, gyrofluid and hybrid magenetohydrodynamics (MHD) has shown that employed models may have deficiencies when addressing some of them (Taimourzadeh et al., Nucl. Fusion, vol. 59, 2019, 066006). Here, in this paper, we are studying the radiative and continuum dampings of RSAEs in details which were missing in hybrid NOVA/NOVA-C calculations to prepare a NOVA-C package with a substantial upgrade. Both dampings require the finite Larmor radius (FLR) corrections to AE mode structures to be accounted for. Accurately calculating different damping rates and understanding their parametric dependencies, we resolve the limitation coming out of the perturbative approach. In particular, here, the radiative damping is included perturbatively, whereas the continuum damping is computed non-perturbatively. Our comparison leads to the conclusion that the non-perturbative treatment of the unstable RSAE modes is needed to find the agreement with the gyrokinetic calculations. We expect that the RSAE mode structure modification plays a dominant role in determining the RSAE stability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

In Situ Localized Polysulfide Injector for the Activation of Bulk Lithium Sulfide

The activation of commercial Li 2 S remains to be one of the key challenges against its commercialization as a starting cathode material for a sulfur-based Li-ion battery system. In this work we take advantage of the lower oxidation potential of commercial Na 2 S (1–3 wt%) to serve as an in situ and local polysulfide injector for the activation of commercial Li 2 S (70 wt%). Furthermore, in contrast to applying pre-solvated redox mediators, this technique allows for the activation of commercial Li 2 S at lower voltages with an electrolyte content as low as 3 μL mg –1 Li 2 S at 3 mgmg Li 2 S cm –2 and 4 μL mg –1 Li 2 S at 6.5 mg Li 2 S cm –2 without any other material modification.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Modulation of H + /H - exchange in iridium-hydride 2-hydroxypyridine complexes by remote Lewis acids

In this study, a series of iridium hydride complexes featuring dihydrogen bonding are presented and shown to undergo rapid H + /H - exchange (1240 s -1 at 25 °C). We demonstrate that the H + /H - exchange rate can be modified by post-synthetic modification at a remote site using BH 3 , Zn(C 6 F 5 ) 2 , and [Me 3 O][BF 4 ]. This route provides a complementary strategy to traditional methods that rely on pre-metalation modifications to a metal's primary sphere.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

An iron evaluation story: from TALYS model parameters to validation on the ASPIS benchmark with the Monte-Carlo code TRIPOLI-4

Iron is a widespread structural material in nuclear applications. However some benchmark studies show that for many libraries, including TENDL-2019, producing good iron evaluations is still an open challenge. This work aims at improving TENDL-2019 {sup 56}Fe and {sup 54}Fe evaluations through feedbacks from experimental data and Monte Carlo results of the iron benchmark ASPIS. Part of the T6 code infrastructure was used to produce the evaluations. In the new evaluations, particular attention to resonance parameters and formalism was paid to address the importance of elastic scattering. The total inelastic scattering and inelastic continuum cross sections were shaped by modifying the input parameters of TALYS, one of the T6 codes. Additionally, it was necessary to normalise some reaction channels to those of JENDL-4.0. With the new files ASPIS results, obtained with the Monte Carlo code TRIPOLI-4, improved noticeably compared to TENDL 2019. The evaluations and parameter setting modifications are to be included into TENDL-2021. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

A novel MC TRT method: vectorizable variance reduction for the energy spectra

Data produced up to now gives us confidence that we will continue to see variance reduction behavior at amenable runtimes as we move this test bed forward. This method has characteristics of event and history based Monte Carlo transport, without the bulky modifications required by event based Monte Carlo while avoiding some overhead.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Linear Boltzmann transport for jet propagation in the quark-gluon plasma: Inelastic processes and jet modification

A linear Boltzmann transport (LBT) Monte Carlo model has been developed to describe jet propagation and interaction with the quark-gluon plasma (QGP) in relativistic heavy-ion collisions. A complete set of elastic-scattering processes and medium-induced gluon emissions based on the higher-twist formalism are incorporated for both jet shower and medium recoil partons. It has been employed to describe experimental data on large transverse momentum hadron and jet spectra, correlation and jet substructures in high-energy heavy-ion collisions. Here, we document in detail the structure of the model and validation of the Monte Carlo implementations of the physics processes in LBT, in particular, the inelastic process of medium-induced gluon radiation. We carry out a comprehensive examination of the jet-medium interaction as implemented in LBT through energy loss and momentum broadening of a single hard parton, the energy and transverse momentum transfer from leading partons to medium-induced gluons and jet-induced medium excitation, and medium modification of reconstructed jets in a static and uniform medium. With realistic and event-by-event hydrodynamic medium in heavy-ion collisions, we compute and compare with experimental data on the jet cone-size dependence of the single inclusive jet suppression at both the BNL Relativistic Heavy-Ion Collider (RHIC) and the CERN Large Hadron Collider (LHC), the dijet asymmetry at the LHC and γ-jet correlation at RHIC. Effects of medium-induced gluon emissions and jet-induced medium excitation on jet observables are systematically examined. Rescatterings of the radiated gluons and recoil partons with the QGP are found essential to account for the enhancement of soft particle yield toward the edge of the jet cone.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

A series of cation-modified robust zirconium-based metal–organic frameworks for carbon dioxide capture

Metal–organic frameworks (MOFs) represent one of the most promising porous solids for possible use as sorbents to control and reduce the greenhouse gas emission. Studies have shown that open metal sites (OMS) interact strongly with carbon dioxide and thus, serve as efficient binding sites for CO 2 capture. However, many OMS-bearing MOFs are lack of framework stability and often have high regeneration temperature. To seek ways to solve the stability issue, we designed a series of isoreticular MOFs, Zr-tcpb-COOM (M = alkali/alkaline earth metal), by exchange of protons with metal ions on Zr-tcpb-COOH via post-synthetic modification (PSM). The pristine MOF (Zr-tcpb-COOH) has a very robust framework. The PSM process does not deteriorate the framework stability but creates metal binding sites that form strong bonds with carbon dioxide. The results show that at low CO 2 pressure, the uptake amount is enhanced considerably using Zr-tcpb-COOM and is in trend of increasing atomic number (Li + < Na + < K + < Ca 2+ ). High adsorption selectivity (CO 2 /N 2 IAST selectivity (15 : 85) = 539.5) is also achieved for CO 2 over N 2 at room temperature. This approach offers a feasible method to improve CO 2 capture capacity, especially at low concentrations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Surface Regulating of a Double–Perovskite Electrode for Protonic Ceramic Fuel Cells to Enhance Oxygen Reduction Activity and Contaminants Poisoning Tolerance

Protonic ceramic fuel cells (PCFCs) are one of the most efficient energy conversion devices. However, the performance of current PCFCs is greatly limited by the sluggish oxygen reduction reaction (ORR) kinetics and the fast degradation of cathode due to contaminants poisoning (such as Cr species and steam). In this work, we report a surface regulating of a double perovskite PrBa 0.5 Sr 0.5 Co 1.5 Fe 0.5 O 5+δ (PBSCF) cathode by a Pr 0.9 Fe 0.7 Co 0.3 O 3 (PFC) catalyst coating to enhance the ORR activity and stability. When tested in direct contact with Cr in the air with 3% H 2 O at 650 °C, the polarization resistance (Rp) of the PFC-PBSCF electrode increases from $\approx$0.39 to 0.45 Ω cm 2 after 100 h operation; in contrast, the R p of a PBSCF electrode increases from 0.63 to 0.82 Ω cm 2 . Further, a PCFC with the PFC-PBSCF cathode demonstrates an excellent peak power density ($\approx$1.08 W cm -2 at 650 °C) and significantly enhanced durability (degradation rate of 0.03 % h -1 ), much better than those of the cells with a PBSCF cathode ($\approx$0.75 W cm -2 and degradation rate of 0.12 % h -1 ). Raman spectroscopy and density functional theory calculations indicate that the PFC catalyst coating diminishes the formation of Cr species, such as (Ba 1-x Sr x )CrO 4 , on the cathode surface.

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

Computational Fluid Dynamics Modeling to Facilitate Qualification of Stack Sampling Probe Location

Computational fluid dynamics (CFD) modeling was used to help evaluate modifications to a radiological effluent stack and assist with establishing a stack sampling location that met the mixing criteria for qualification. Requirements for stack sampling location are listed in the American National Standards Institute/Health Physics Society (ANSI/HPS) N13.1-2021 standard. Modeling was performed to help develop a suitable design for increasing building ventilation for the radiological effluent stack. The ANSI/HPS N13.1-2021 criteria for the air monitoring probe location are that the coefficient of variation of velocity uniformity, gaseous tracer uniformity, and particulate tracer uniformity must be less than or equal to 20%. Furthermore, no point in the sampling location may have a gaseous tracer concentration that varies from the mean concentration by more than 30%. Additionally, the flow angle at the sampling location must not be more than 20 degrees. The ANSI/HPS N13.1-2021 standard allows for models (physical or computational) to be employed to perform the full suite of qualification tests, followed by a more limited set of verification tests on the actual stack to qualify the stack sampling location. Here, a series of computational model simulations were employed to evaluate the stack qualification criteria. Significant time and re-source savings are achieved using CFD modeling. CFD modeling demonstrated that the stack meets the criteria at the sample probe location. Verification tests were performed on the modified stack to measure the velocity uniformity and flow angle at the stack sampling location, and results demonstrated that the CFD model results may be used to support the qualification of the stack sampling location.

Air Monitoring↗
DOE OSTI2023

Synthesis of Pyrimidine Modified Seleno–DNA as a Novel Approach to Antisense Candidate

Chemically modified antisense oligonucleotides (ASO) currently in pre–clinical and clinical experiments mainly focus on the 2’–position derivatizations to enhance stability and targeting affinity. Considering the possible incompatibility of 2’–modifications with RNase H stimulation and activity, we have hypothesized that the atom specific modifications on nucleobases can retain the complex structure and RNase H activity, while enhancing ASO's binding affinity, specificity, and stability against nucleases. Herein we report a novel strategy to explore our hypothesis by synthesizing the deoxynucleoside phosphoramidite building block with the seleno–modification at 5–position of thymidine, as well as its Se–oligonucleotides. Via X–ray crystal structural study, we found that the Se–modification was located in the major groove of nucleic acid duplex and didn't cause the thermal and structural perturbations. Surprisingly, our nucleobase–modified Se–DNAs were exceptionally resistant to nuclease digestion, while compatible with RNase H activity. In conclusion, this affords a novel avenue for potential anti–sense modification in the form of Se–antisense oligonucleotides (Se–ASO).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Synthesis of N-trifluoromethyl amides from carboxylic acids

Found in biomolecules, pharmaceuticals, and agrochemicals, amide-containing molecules are ubiquitous in nature, and their derivatization represents a significant methodological goal in fluorine chemistry. Trifluoromethyl amides have emerged as important functional groups frequently found in pharmaceutical compounds. To date, there is no strategy for synthesizing N -trifluoromethyl amides from abundant organic carboxylic acid derivatives, which are ideal starting materials in amide synthesis. Here, we report the synthesis of N -trifluoromethyl amides from carboxylic acid halides and esters under mild conditions via isothiocyanates in the presence of silver fluoride at room temperature. Through this strategy, isothiocyanates are desulfurized with AgF, and then the formed derivative is acylated to afford N -trifluoromethyl amides, including previously inaccessible structures. This method shows broad scope, provides a platform for rapidly generating N -trifluoromethyl amides by virtue of the diversity and availability of both reaction partners, and should find application in the modification of advanced intermediates.

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

Extending JuTrack’s capabilities to the FRIB accelerator to enhance online modeling

JuTrack is a Julia-based accelerator modeling and tracking package that utilizes compiler-level automatic differentiation (AD) to enable fast and accurate derivative calculations. While JuTrack provides a solid foundation for beam dynamics simulations, its capabilities must be extended to support the Facility for Rare Isotopes (FRIB) linac. This includes modeling heavy-ion linac accelerator components such as the liquid-lithium charge stripper, which facilitates efficient acceleration by remove electrons from heavy isotopes, and incorporating multi-charge state acceleration tracking, which allows for charge-dependent beam dynamics. These extensions address challenges such as the beam matching and optimization of multi charge state through various accelerating structures and beam-material interaction modeling while maintaining the auto differentiation capability. This work focuses on adapting JuTrack to incorporate these elements, enhancing its online modeling abilities. We present modifications to JuTrack’s framework and demonstrate their performance in FRIB simulations.

Accelerator Physics↗