Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Access”

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.

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

At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Small molecule microarray identifies inhibitors of tyrosyl-DNA phosphodiesterase 1 that simultaneously access the catalytic pocket and two substrate binding sites

Tyrosyl-DNA phosphodiesterase 1 (TDP1) is a member of the phospholipase D family of enzymes, which catalyzes the removal of both 3'- and 5'-DNA phosphodiester adducts. Importantly, it is capable of reducing the anticancer effects of type I topoisomerase (TOP1) inhibitors by repairing the stalled covalent complexes of TOP1 with DNA. It achieves this by promoting the hydrolysis of the phosphodiester bond between the Y723 residue of human TOP1 and the 3'-phosphate of its DNA substrate. Blocking TDP1 function is an attractive means of enhancing the efficacy of TOP1 inhibitors and overcoming drug resistance. Previously, we reported the use of an X-ray crystallographic screen of more than 600 fragments to identify small molecule variations on phthalic acid and hydroxyquinoline motifs that bind within the TDP1 catalytic pocket. Yet, the majority of these compounds showed limited (millimolar) TDP1 inhibitory potencies. We now report examining a 21 000-member library of drug-like Small Molecules in Microarray (SMM) format for their ability to bind Alexa Fluor 647 (AF647)-labeled TDP1. The screen identified structurally similar N,2-diphenylimidazo[1,2-a]pyrazin-3-amines as TDP1 binders and catalytic inhibitors. We then explored the core heterocycle skeleton using one-pot Groebke–Blackburn–Bienayme multicomponent reactions and arrived at analogs having higher inhibitory potencies. Solving TDP1 co-crystal structures of a subset of compounds showed their binding at the TDP1 catalytic site, while mimicking substrate interactions. Although our original fragment screen differed significantly from the current microarray protocol, both methods identified ligand–protein interactions containing highly similar elements. Importantly inhibitors identified through the SMM approach show competitive inhibition against TDP1 and access the catalytic phosphate-binding pocket, while simultaneously providing extensions into both the substrate DNA and peptide-binding channels. As such, they represent a platform for further elaboration of trivalent ligands, that could serve as a new genre of potent TDP1 inhibitors.

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

Thermodynamic stability versus kinetic accessibility: Pareto fronts for programmable self-assembly

A challenge in designing self-assembling building blocks is to ensure the target state is both thermodynamically stable and kinetically accessible. These two objectives are known to be typically in competition, but it is not known how to simultaneously optimize them. We consider this problem through the lens of multi-objective optimization theory: we develop a genetic algorithm to compute the Pareto fronts characterizing the tradeoff between equilibrium probability and folding rate, for a model system of small polymers of colloids with tunable short-ranged interaction energies. We use a coarse-grained model for the particles' dynamics that allows us to efficiently search over parameters, for systems small enough to be enumerated. For most target states there is a tradeoff when the number of types of particles is small, with medium-weak bonds favouring fast folding, and strong bonds favouring high equilibrium probability. Additionally, the tradeoff disappears when the number of particle types reaches a value m *, that is usually much less than the total number of particles. This general approach of computing Pareto fronts allows one to identify the minimum number of design parameters to avoid a thermodynamic–kinetic tradeoff. However, we argue, by contrasting our coarse-grained model's predictions with those of Brownian dynamics simulations, that particles with short-ranged isotropic interactions should generically have a tradeoff, and avoiding it in larger systems will require orientation-dependent interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Presentation of gas-phase-reactant-accessible single-rhodium-atom catalysts for CO oxidation, via MOF confinement of an Anderson polyoxometalate

Geometric or electronic confinement of guests within nanoporous hosts holds promise for imparting catalytic functionality, including single-metal-atom catalytic functionality, to existing materials. When the nanoporous host is a metal–organic framework (MOF), single-metal-ion catalysts have typically been installed by grafting to an open site on an inorganic node, with the node effectively becoming the support for the catalyst. This approach, however, imposes compositional constraints, as the node not only needs to be receptive to grafting, but also must be capable of stabilizing the framework against solvent evacuation, chemical exposure, and heating. Here, we show that disk-like, Anderson polyoxometalate clusters (RhMo 6 O 24 n- and Mo 7 O 24 m- ; POMs) can be confined in pore-specific and orientation-specific fashion within the hierarchically porous, Zr(IV)-based MOF, NU1K. Self-limiting loading of one cluster per pore, and associated nano-confinement, serve to isolate each POM and prevent consolidation caused by sintering. Additionally, the oriented confinement serves to expose individual rhodium atoms to candidate gas-phase reactants, while enabling the rhodium atom to employ a well-defined oxy-molybdenum cluster, rather than a MOF node, as a support. Synchrotron-based difference-electron-density maps and differential pair-distribution-function analyses of scattered X-rays establish cluster siting and orientation and confirm isolation. Nanoconfined (i.e., MOF- and POM-confined) single-rhodium(III)-atoms are catalytically competent for an illustrative gas-phase reaction, CO oxidation by O 2 , with the MOF-isolated POM enormously outperforming nonporous, MOF-free, solid (NH 4 ) 3 [H 6 RhMo 6 O 24 ]·6H 2 O. This paper highlights the value of MOF-based nano-confinement and oriented isolation of planar POMs as a means of uniformly presenting and stabilizing potent single-metal-atom catalysts, in reactant-accessible form, on well-defined supports.

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

Accessing metal-specific orbital interactions in C–H activation with resonant inelastic X-ray scattering

Photochemically prepared transition-metal complexes are known to be effective at cleaving the strong C–H bonds of organic molecules in room temperature solutions. There is also ample theoretical evidence that the two-way, metal to ligand (MLCT) and ligand to metal (LMCT), charge-transfer between an incoming alkane C–H group and the transition metal is the decisive interaction in the C–H activation reaction. What is missing, however, are experimental methods to directly probe these interactions in order to reveal what determines reactivity of intermediates and the rate of the reaction. Here, using quantum chemical simulations we predict and propose future time-resolved valence-to-core resonant inelastic X-ray scattering (VtC-RIXS) experiments at the transition metal L-edge as a method to provide a full account of the evolution of metal–alkane interactions during transition-metal mediated C–H activation reactions. For the model system cyclopentadienyl rhodium dicarbonyl (CpRh(CO) 2 ), we demonstrate, by simulating the VtC-RIXS signatures of key intermediates in the C–H activation pathway, how the Rh-centered valence-excited states accessible through VtC-RIXS directly reflect changes in donation and back-donation between the alkane C–H group and the transition metal as the reaction proceeds via those intermediates. We benchmark and validate our quantum chemical simulations against experimental steady-state measurements of CpRh(CO) 2 and Rh(acac)(CO)2 (where acac is acetylacetonate). Our study constitutes the first step towards establishing VtC-RIXS as a new experimental observable for probing reactivity of C–H activation reactions. More generally, the study further motivates the use of time-resolved VtC-RIXS to follow the valence electronic structure evolution along photochemical, photoinitiated and photocatalytic reactions with transition metal complexes.

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

Low-temperature access to active iron and iron/nickel nitrides as potential electrocatalysts for the oxygen evolution reaction

Low-temperature, scalable routes to transition metal nitride (TMN) nanoparticles are desirable for a wide range of applications, yet their synthesis typically requires high temperatures (>350 °C) and reactive gas environments (e.g., NH 3 or H 2 /N 2 ). Here, we report a colloidal synthesis of mono- and bimetallic TMN nanoparticles using preformed metal carbonyl clusters as precursors and urea or diethylenetriamine (DETA) as nitrogen sources. This strategy enables access to size-controlled, phase-pure ε-Fe 3 N x and Fe y Ni 3−y N nanoparticles at temperatures below 300 °C, without the need for flowing reactive gas atmospheres. By systematically varying nitrogen precursor, reaction temperature, and cluster identity, we achieve tunable nitrogen stoichiometry (x) and phase selectivity between N-rich and N-poor TMNs. Structural and magnetic characterization confirms clean decomposition of the precursors and phase formation consistent with controlled nitridation at the nanoscale. Preliminary electrochemical measurements in alkaline media demonstrate that these materials exhibit oxygen evolution reaction (OER) overpotentials comparable to RuO 2 , highlighting their viability for future electrocatalytic applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Suppressing thermal transport in nonporous polymer hybrids by limiting thermally accessible vibrational modes

Achieving low thermal conductivity in nonporous polymer materials without compromising mechanical integrity remains a longstanding challenge. Conventional strategies, such as introducing porosity, are inherently limited in dense systems. Here, in this study, we demonstrate that thermal transport in polymer–organic filler hybrids is closely associated with the engineered availability of thermally accessible vibrational modes, rather than individual interfacial resistance or porosity. Using PU/organic filler hybrids as a model system, we show that incorporating rigid organic motifs shifts the vibrational density of states toward higher frequencies, where vibrational modes are weakly thermally populated at ambient conditions. This limits the number of heat-carrying channels, leading to suppressed thermal conductivity despite negligible individual interfacial resistance (∼10 −9 m 2 K W −1 ). These findings provide initial evidence that vibrational mode engineering may offer a promising molecular-level route for reducing thermal conductivity in dense polymer–organic hybrid systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Signatures of clustering accessible with a Time Projection Chamber: TexAT

Many experimental observables in clustering require high-sensitivity, almost background-free measurements. The use of Time Projection Chambers (TPCs) over the past 15 years have demonstrated their capability as a step change in the accessibility of many of these observables, as well as the possibility to study clustering via new techniques. A summary of the difficulties and pitfalls of determining the type of clustering from observables is briefly discussed, with a focus on α-condensation and the possibility of an additional (Efimov) 0 + state in 12 C, below the Hoyle state. The expansion of the technique used to tackle this challenge to study 3α + p clustering in 13 N is also discussed, highlighting the exciting opportunities TPCs provide to study clustering inaccessible by conventional means. Finally, an overview of the recent and upcoming advances in TPC technology is given as well as listing additional future challenges that are needed to be overcome, in the context of discussing the next-generation upgrade to the existing TexAT TPC, known as TeBAT (TExas Birmingham Active Target).

Bishop, Jack↗
DOE OSTI2022

Reduced scale stripline platform to extend accessible pressures on the Z machine: Shockless compression of platinum to 650 GPa

Reaching astrophysically relevant high energy density (HED) material states in the laboratory is an ongoing effort at multiple experimental facilities. We have developed a new dynamic compression platform for the Z Pulsed Power Facility that allows for sample sizes 100s of [Formula: see text]m in thickness that accommodate multiple grains in order to fully capture bulk properties, such as material strength. A pair of experiments compressed platinum (Pt) to HED conditions and conventional inverse Lagrangian analysis as well as a recent Bayesian calibration technique were used to determine the principal isentrope to 650 GPa with density uncertainties of <2%. These low uncertainties are calculated for single sample experiments, presenting the possibility of even smaller experimental uncertainties with multiple samples the platform allows. Our new platform extends the accessible Pt ramp pressures achievable on the Z machine to over 80% of the pressure recently achieved using the National Ignition Facility planar Hohlraum platform. This new capability, the next generation evolution of the stripline platform, was made possible by advancements in both our understanding of the Z pulsed power driver and our overall magnetohydrodynamic modeling capabilities.

Porwitzky, Andrew↗
DOE OSTI2022

Upgrades to the gamma ray imager on DIII-D enabling access to high flux hard x-ray measurements during the runaway electron plateau phase (invited)

The Gamma Ray Imager (GRI) is a pinhole camera providing 2D imaging of MeV hard x-ray (HXR) bremsstrahlung emission from runaway electrons (REs) over the poloidal cross section of the DIII-D tokamak. We report a series of upgrades to the GRI expanding the access to RE scenarios from the diagnosis of a trace amount of REs to high flux HXR measurements during the RE plateau phase. We present the implementation of novel gamma ray detectors based on LYSO and YAP crystals coupled to multi-pixel photon counters, enabling a count rate in excess of 1 MHz. Finally, we highlight new insights into the RE physics discovered during the current quench and RE plateau phase experiments as the result of these upgrades.

Lvovskiy, A. (ORCID:0000000236491169)↗
DOE OSTI2023

Experimental study of the edge radial electric field in different drift configurations and its role in the access to H-mode at ASDEX Upgrade

The formation of the equilibrium radial electric field (Er) has been studied experimentally at ASDEX Upgrade (AUG) in L-modes of “favorable” (ion ∇ B-drift toward primary X-point) and “unfavorable” (ion ∇ B-drift away from primary X-point) drift configurations, in view of its impact on H-mode access, which changes with drift configurations. Edge electron and ion kinetic profiles and impurity velocity and mean-field Er profiles across the separatrix are investigated, employing new and improved measurement techniques. The experimental results are compared to local neoclassical theory as well as to a simple 1D scrape-off layer (SOL) model. It is found that in L-modes of matched heating power and plasma density, the upstream SOL Er and the main ion pressure gradient in the plasma edge are the same for either drift configurations, whereas the Er well in the confined plasma is shallower in unfavorable compared to the favorable drift configuration. The contributions of toroidal and poloidal main ion flows to Er, which are inferred from local neoclassical theory and the experiment, cannot account for these observed differences. Furthermore, it is found that in the L-mode, the intrinsic toroidal edge rotation decreases with increasing collisionality and it is co-current in the banana-plateau regime for all different drift configurations at AUG. This gives rise to a possible interaction of parallel Pfirsch–Schlüter flows in the SOL with the confined plasma. Thus, the different H-mode power threshold for the two drift configurations cannot be explained in the same way at AUG as suggested by LaBombard et al. [Phys. Plasmas 12, 056111 (2005)] for Alcator C-Mod. Finally, comparisons of Er profiles in favorable and unfavorable drift configurations at the respective confinement transitions show that also the Er gradients are all different, which indirectly indicates a different type or strength of the characteristic edge turbulence in the two drift configurations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Extracting the electronic structure of light elements in bulk materials through a Compton scattering method in the readily accessible hard x-ray regime

Here, our Compton profile measurements of Ti and TiH 2 using readily available hard X-ray radiation at 27.5 keV, detected by both a Hitachi Vortex silicon-drift detector and a high-resolution superconducting transition-edge sensor array, are found to be in excellent accord with state-of-the-art density functional theory based calculations. The spherically averaged difference between the Compton profiles of TiH 2 and Ti is well described by an inverted parabola, supporting an itinerant behavior of the electron gas screening the protons in the Ti matrix. Our experimental approach, validated by two different detectors, extends the applicability of Compton scattering technique to the readily accessible hard x-ray regime (below 30 keV). Our study suggests possibilities for experiments at low-flux bending magnet synchrotron beamlines and paves the way for the development of tabletop Compton experiments with x-ray tubes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Visualizing the NIOSH Pocket Guide: Open-source web application for accessing and exploring the NIOSH Pocket Guide to Chemical Hazards

The NIOSH Pocket Guide to Chemical Hazards is a trusted resource that displays key information for a collection of chemicals commonly encountered in the workplace. Entries contain chemical structures—occupational exposure limit information ranging from limits based on full-shift time-weighted averages to acute limits such as short-term exposure limits and immediately dangerous to life or health values, as well as a variety of other data such as chemical-physical properties and symptoms of exposure. The NIOSH Pocket Guide (NPG) is available as a printed, hardcopy book, a PDF version, an electronic database, and a downloadable application for mobile phones. All formats of the NIOSH Pocket Guide allow users to access the data for each chemical separately, however, the guide does not support data analytics or visualization across chemicals. This project reformatted existing data in the NPG to make it searchable and compatible with exploration and analysis using a web application. The resulting application allows users to investigate the relationships between occupational exposure limits, the range and distribution of occupational exposure limits, and the specialized sorting of chemicals by health endpoint or to summarize information of particular interest. These tasks would have previously required manual extraction of the data and analysis. The usability of this application was evaluated among industrial hygienists and researchers and while the existing application seems most relevant to researchers, the open-source code and data are amenable to modification by users to increase customization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The role of isotope mass and transport for H-mode access in tritium containing plasmas at JET with ITER-like wall

The required heating power, $P_{\mathrm{LH}}$, to access the high confinement regime (H-mode) in tritium containing plasmas is investigated in JET with ITER-like wall at a toroidal magnetic field of $B_t = 1.8$ T and a plasma current of $I_p = 1.7$ MA. $P_{\mathrm{LH}}$, also referred to as the L-H power threshold, is determined in plasmas of pure tritium as well as mixtures of hydrogen with tritium (H-T) and mixtures of deuterium with tritium (D-T), and is compared to the L-H power threshold in plasmas of pure hydrogen and pure deuterium. It is found that, for otherwise constant parameters, $P_{\mathrm{LH}}$ is not the same in plasmas with the same effective isotope mass, $A_{\mathrm{eff}}$, when they differ in their isotope composition. Thus, $A_{\mathrm{eff}}$ is not sufficient to describe the isotope effect of $P_{\mathrm{LH}}$ in a consistent manner for all considered isotopes and isotope mixtures. The electron temperature profiles measured at the L-H transition in the outer half of the radius are very similar for all isotopes and isotope mixtures, despite the fact that the L-H power threshold varies by a factor of about six. This finding, together with the observation of an offset linear relation between the L-H power threshold, $P_{\mathrm{LH}}$, and an effective heat diffusivity, $\chi_{\mathrm{eff}}$, indicates that the composition-dependent heat transport in the low confinement mode (L-mode) determines, how much power is needed to reach the necessary electron temperatures at the edge, and hence $P_{\mathrm{LH}}$.

tritium plasmas↗
DOE OSTI2022

Stellarator coil design using cubic splines for improved access on the outboard side

In recent years many efforts have been undertaken to simplify coil designs for stellarators due to the difficulties in fabricating non-planar coils. Additionally, the FOCUS code removes the need for a winding surface and represents the coils as arbitrary curves in 3D. In the following work, the implementation of a spline representation for the coils in FOCUS is described, along with the implementation of a new engineering constraint to design coils with a straighter outer section. The new capabilities of the code are shown as an example on HSX, NCSX, and a prototype quasi-axisymmetric reactor-sized stellarator. The flexibility granted by splines along with the new constraint will allow for stellarator coil designs with improved accessibility and simplified maintenance.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Access to stable, high pressure tokamak pedestals using local electron cyclotron current drive

Abstract Experiments on the DIII-D tokamak demonstrate that edge localized mode (ELM) stability can be manipulated using localized electron cyclotron current drive (ECCD) in conjunction with resonant magnetic perturbations (RMPs). The injection of counter-plasma-current edge ECCD reduces the RMP amplitude required to suppress ELMs and bifurcates the pedestal into a high-confinement regime with 7 kPA pedestal pressure. This is the first time such a high confinement regime has been accessed through the bifurcation from the ballooning stability branch predicted by existing models. These observations are consistent with modeled ECCD manipulation of magnetic islands induced by the RMPs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Simultaneous access to high normalized density, current, pressure, and confinement in strongly-shaped diverted negative triangularity plasmas

Strongly-shaped diverted negative triangularity (NT) plasmas in the DIII-D tokamak demonstrate simultaneous access to high normalized density, current, pressure, and confinement. NT plasmas are shown to exist across an expansive parameter space compatible with high fusion power production, revealing surprisingly good core stability properties that compare favorably to conventional positive triangularity plasmas in DIII-D. Non-dimensionalizing the key parameters, expanded operating spaces featuring edge safety factors below 3, normalized betas above 3, Greenwald density fractions above 1, and high-confinement mode (H-mode) confinement qualities above 1 are observed, even simultaneously, and all with a robustly stable edge free from deleterious edge-localized mode instabilities. Scaling of the confinement time with engineering parameters reveals at least a linear dependence on plasma current although with significant power degradation, both in excess of expected H-mode scalings. These results increase confidence that NT plasmas are a viable approach to realize fusion power and open directions for future detailed study.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Machine learning-enabled phenotyping for GWAS and TWAS of WUE traits in 869 field-grown sorghum accessions

Abstract Sorghum (Sorghum bicolor) is a model C4 crop made experimentally tractable by extensive genomic and genetic resources. Biomass sorghum is studied as a feedstock for biofuel and forage. Mechanistic modeling suggests that reducing stomatal conductance (gs) could improve sorghum intrinsic water use efficiency (iWUE) and biomass production. Phenotyping to discover genotype-to-phenotype associations remains a bottleneck in understanding the mechanistic basis for natural variation in gs and iWUE. This study addressed multiple methodological limitations. Optical tomography and a machine learning tool were combined to measure stomatal density (SD). This was combined with rapid measurements of leaf photosynthetic gas exchange and specific leaf area (SLA). These traits were the subject of genome-wide association study and transcriptome-wide association study across 869 field-grown biomass sorghum accessions. The ratio of intracellular to ambient CO2 was genetically correlated with SD, SLA, gs, and biomass production. Plasticity in SD and SLA was interrelated with each other and with productivity across wet and dry growing seasons. Moderate-to-high heritability of traits studied across the large mapping population validated associations between DNA sequence variation or RNA transcript abundance and trait variation. A total of 394 unique genes underpinning variation in WUE-related traits are described with higher confidence because they were identified in multiple independent tests. This list was enriched in genes whose Arabidopsis (Arabidopsis thaliana) putative orthologs have functions related to stomatal or leaf development and leaf gas exchange, as well as genes with nonsynonymous/missense variants. These advances in methodology and knowledge will facilitate improving C4 crop WUE.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Closing the Accuracy Gap in Tandem Photovoltaic Testing: An Accessible and Efficient Spectral Tuning Method Using LED-Based Simulators for Research Laboratories and Industry

Accurate performance calibration of multijunction (MJ) solar cells is critical for advancing this technology toward large-scale terrestrial application, yet existing testing methods developed by photovoltaics calibration laboratories remain prohibitively complex and resource intensive for most research laboratories. Current approaches rely on expensive multisource simulators and/or intricate spectral tuning algorithms, limiting accessibility and hindering standardized comparisons of emerging MJ technologies such as perovskite-based tandems. This paper introduces a streamlined spectral irradiance adjustment method for light-emitting diode (LED)-based solar simulators, which are increasingly adopted in the photovoltaics community due to their versatility and cost-effectiveness. The method we present bins LED channels into groups based on the number of junctions of the MJ photovoltaic device under test (DUT) and their corresponding band gaps and incorporates an automated tuning algorithm that eliminates the need to adjust each channel’s irradiance individually. This tuning algorithm requires the relative spectral responsivities of both the DUT and a broadband reference cell, as well as a calibrated spectroradiometer. Measurement validation across various MJ devices, including III-V and perovskite/silicon tandems, demonstrates excellent agreement within 1% with well-established xenon-tungsten multisource simulators and associated tuning algorithms. By enabling precise spectral tuning with readily available equipment and a simple tuning algorithm, our approach bridges the measurement accuracy gap between research laboratories and accredited testing facilities, fostering more reliable device comparisons and accelerating the translation of MJ technologies into real-world energy systems.

14 SOLAR ENERGY↗