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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 OSTI2018

Interaction assessments of the first S-adenosylmethionine competitive inhibitor and the essential interacting partner methylosome protein 50 with protein arginine methyltransferase 5 by combined computational methods

Highlights: • Interaction assessment of the first SAM competitive inhibitor of PRMT5 was made. • The direct inhibition activity of a previously reported PRMT5 inhibitor was tested. • It's the first time quantifying the interaction between PRMT5 and MEP50. Protein arginine methyltransferase 5 (PRMT5) is the most promising anticancer target in PRMT family. In this study, based on the first S-adenosylmethionine (SAM) competitive small molecule inhibitor (17, compound number is from original paper) of PRMT5 reported in our recent paper, we determined the molecular mechanism of 17 interacting with PRMT5 by computational methods. Previously reported CMP5 was also thought of as a SAM competitive inhibitor of PRMT5, but the direct inhibition activity against PRMT5 at enzymatic level was not provided. Therefore, we tested the half-maximal inhibitory concentration (IC{sub 50}) of CMP5 against PRMT5 at enzymatic level for the purpose of summarizing the interaction characteristics of SAM binding site inhibitors with PRMT5. Additionally, as the essential interacting partner of PRMT5, the binding attributes of the WD-repeat-containing protein MEP50 (methylosome protein 50) was investigated, and nine key residues that contribute most to PRMT5:MEP50 interaction were identified. These results could be helpful in discovering new potent and specific inhibitors of PRMT5, as well as in designing mutant residue assay to modulate the catalytic activity of PRMT5.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Competitive Adsorption of NH 3 and H 2 O in Metal–Organic Framework Materials: MOF-74

Elucidating the interaction between coadsorbed H 2 O and NH 3 in metal–organic frameworks (MOFs) is of paramount importance to uncover mechanistic details of their competitive coadsorption behavior as well as to guide the design of new materials for enhanced NH 3 adsorption in humid environments. Nevertheless, molecular competition between NH 3 and H 2 O within the confined nanopores of MOFs was rarely explored and is poorly understood due to challenges in characterization. Here, we combine in situ infrared spectroscopy with ab initio calculations to unveil the competition of NH 3 and H 2 O for occupying active adsorption sites in the representative MOF-74 material by analyzing the kinetics and energetics of the molecular exchange process. We find that at a high NH 3 /H 2 O ratio, the incoming NH 3 is capable of displacing metal-bound H 2 O and moving it to secondary adsorption sites due to the stronger binding of NH 3 compared with H 2 O. Interestingly, the reverse process of H 2 O displacing metal-bound NH 3 is also possible upon increasing water concentration. Our calculations show that H 2 O exchanging the preabsorbed NH 3 at the metal site is driven not only by a reduced kinetic barrier but also by a favorable energetical state resulting from the formation of water clusters at metal sites and intermolecular H-bonding between the metal-coordinated H 2 O and displaced NH 3 . Our finding emphasizes that the description of molecular occupation in MOFs at equilibrium cannot simply be established by comparing molecules’ binding energies at their strongest binding sites derived by single-component measurements; rather, intermolecular interactions can greatly affect molecular distribution at equilibrium. Furthermore, we show that vibrational modes of adsorbed NH 3 are markedly perturbed upon contact with water molecules, accompanied by a large frequency shift (>30 cm –1 ) and considerable intensity decrease, which arises from the freezing of NH 3 vibrations by coadsorbed H 2 O. As a result, the mechanistic insight obtained through our study sheds light on molecular coadsorption processes in MOFs and helps to assess NH 3 removal efficiency of MOFs containing open-metal sites under realistic conditions, particularly in the presence of humidity.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Competitive and Cooperative Effects during Nickel Adsorption to Iron Oxides in the Presence of Oxalate

Iron oxides are ubiquitous in soils and sediments and play a critical role in the geochemical distribution of trace elements and heavy metals via adsorption and coprecipitation. The presence of organic acids may potentially alter how metals associate with iron oxide minerals through a series of cooperative or competitive processes: solution complexation, ternary surface complexation, and surface site competition. The macroscopic and molecular-scale effects of these processes were investigated for Ni adsorption to hematite and goethite at pH 7 in the presence of oxalate. The addition of this organic acid suppresses Ni uptake on both minerals. Aqueous speciation suggests that this is dominantly the result of oxalate complexing and solubilizing Ni. Comparison of the Ni surface coverage to the concentration of free (uncomplexed) Ni 2+ in solution suggests that the oxalate also alters Ni adsorption affinity. EXAFS and ATR-FTIR spectroscopies indicate that these changes in binding affinity are due to the formation of Ni–oxalate ternary surface complexes. Here, these observations demonstrate that competition between dissolved oxalate and the mineral surface for Ni overwhelms the enhancement in adsorption associated with ternary complexation. Oxalate thus largely enhances Ni mobility, thereby increasing micronutrient bioavailability and inhibiting contaminant sequestration.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Direct Spectroscopic Evidence for Phase Competition between the Pseudogap and Superconductivity in Bi 2 Sr 2 CaCu 2 O 8+δ

In the high-temperature (T c ) cuprate superconductors, increasing evidence suggests that the pseudogap, existing below the pseudogap temperature T*, has a distinct broken electronic symmetry from that of superconductivity. Particularly, recent scattering experiments on the underdoped cuprates have suggested that a charge ordering competes with superconductivity. However, no direct link of this physics and the important low-energy excitations has been identified. We report an antagonistic singularity at Tc in the spectral weight of Bi 2 Sr 2 CaCu 2 O 8+δ as a compelling evidence for phase competition, which persists up to a high hole concentration p ~ 0.22. Comparison with a theoretical calculation confirms that the singularity is a signature of competition between the order parameters for the pseudogap and superconductivity. Our observation of the spectroscopic singularity at finite temperatures over a wide doping range provides new insights into the nature of the competitive interplay between the two intertwined phases and the complex phase diagram near the pseudogap critical point.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Super-resolution imaging of non-fluorescent reactions via competition

Super-resolved fluorescence microscopy techniques have enabled substantial advances in the chemical and biological sciences. However, they can only interrogate entities that fluoresce, and most chemical or biological processes do not involve fluorescent species. Here we report a competition-enabled imaging technique with super-resolution (COMPEITS) (a COMPetition-Enabled Imaging Technique with Super-resolution) that enables quantitative super-resolution imaging of non-fluorescent processes. It is based on the incorporation of competition into a single-molecule fluorescence-detection scheme. We demonstrate COMPEITS by investigating a photoelectrocatalytic reaction; we map, with nanometre precision, a non-fluorescent surface reaction that is important for water decontamination on single photocatalyst particles. The subparticle-level quantitative information of reactant adsorption affinities unambiguously decouples size- and shape-scaling laws on specific particle facets and uncovers a surprising biphasic shape dependence, leading to catalyst design principles for optimal reactant adsorption efficacy. With its ability to provide spatially resolved information on the behaviours of unlabelled, non-fluorescent entities under operando conditions, COMPEITS could interrogate a variety of surface processes in fields ranging from heterogeneous catalysis and materials engineering to nanotechnology and energy sciences.

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

Critically assessing sodium-ion technology roadmaps and scenarios for techno-economic competitiveness against lithium-ion batteries

Sodium-ion batteries have garnered notable attention as a potentially low-cost alternative to lithium-ion batteries, which have experienced supply shortages and price volatility for key minerals. Here we assess their techno-economic competitiveness against incumbent lithium-ion batteries using a modelling framework incorporating componential learning curves constrained by minerals prices and engineering design floors. We compare projected sodium-ion and lithium-ion price trends across over 6,000 scenarios while varying Na-ion technology development roadmaps, supply chain scenarios, market penetration and learning rates. Assuming that substantial progress can be made along technology roadmaps via targeted research and development, we identify several sodium-ion pathways that might reach cost-competitiveness with low-cost lithium-ion variants in the 2030s. In addition, we show that timelines are highly sensitive to movements in critical minerals supply chains—namely that of lithium, graphite and nickel. Our modelled outcomes suggest that being price advantageous against low-cost lithium-ion variants in the near term is challenging and increasing sodium-ion energy densities to decrease materials intensity is among the most impactful ways to improve competitiveness.

25 ENERGY STORAGE↗
DOE OSTI2023

Multi-variate model of T cell clonotype competition and homeostasis

Abstract Diversity of the naive T cell repertoire is maintained by competition for stimuli provided by self-peptides bound to major histocompatibility complexes (self-pMHCs). We extend an existing bi-variate competition model to a multi-variate model of the dynamics of multiple T cell clonotypes which share stimuli. In order to understand the late-time behaviour of the system, we analyse: (i) the dynamics until the extinction of the first clonotype, (ii) the time to the first extinction event, (iii) the probability of extinction of each clonotype, and (iv) the size of the surviving clonotypes when the first extinction event takes place. We also find the probability distribution of the number of cell divisions per clonotype before its extinction. The mean size of a new clonotype at quasi-steady state is an increasing function of the stimulus available to it, and a decreasing function of the fraction of stimuli it shares with other clonotypes. Thus, the probability of, and time to, extinction of a new clonotype entering the pool of T cell clonotypes is determined by the extent of competition for stimuli it experiences and by its initial number of cells.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Covalency competition dominates the water oxidation structure–activity relationship on spinel oxides

Spinel oxides have attracted growing interest over the years for catalysing the oxygen evolution reaction (OER) due to their efficiency and cost-effectiveness, but fundamental understanding of their structure–property relationships remains elusive. Here we demonstrate that the OER activity on spinel oxides is intrinsically dominated by the covalency competition between tetrahedral and octahedral sites. The competition fabricates an asymmetric M$_T-O-M_O$ backbone where the bond with weaker metal–oxygen covalency determines the exposure of cation sites and therefore the activity. Driven by this finding, a dataset with more than 300 spinel oxides is computed and used to train a machine-learning model for screening the covalency competition in spinel oxides, with a mean absolute error of 0.05 eV. [Mn]$_T$[Al$_{0.5}$Mn$_{1.5}$]OO$_4$ is predicted to be a highly active OER catalyst and subsequent experimental results confirm its superior activity. This work sets mechanistic principles of spinel oxides for water oxidation, which may be extendable to other applications.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Suppression of the asymmetric competition mode in the relativistic Ku-band coaxial transit-time oscillator

A relativistic Ku-band coaxial transit-time oscillator has been proposed in our previous work. In the experiments, we find that the asymmetric competition mode in the device limits the microwave power with the increase of the input electric power. For solving such a problem, the methods for analysis and suppression of the asymmetric competition mode in the device are investigated theoretically and experimentally. It is shown that the structure and the material of the collector, the concentricity, and the electron emission uniformity play an important part in the suppression of the asymmetric competition mode in the relativistic Ku-band transit-time oscillator. In the subsequent experiments, the asymmetric mode was suppressed effectively. At a low guiding magnetic field of 0.7 T, a microwave pulse with power of 1 GW, frequency of 14.3 GHz close to the simulation one, and efficiency of 20% was generated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Ionization competition effects on population distribution and radiative opacity of mixture plasmas

Ionization competition arising from the electronic shell structures of various atomic species in the mixture plasmas was investigated, taking SiO{sub 2} as an example. Using a detailed-level-accounting approximation, we studied the competition effects on the charge state population distribution and spectrally resolved and Planck and Rosseland mean radiative opacities of mixture plasmas. A set of coupled equations for ionization equilibria that include all components of the mixture plasmas are solved to determine the population distributions. For a given plasma density, competition effects are found at three distinct temperature ranges, corresponding to the ionization of M-, L-, and K-shell electrons of Si. Taking the effects into account, the spectrally resolved and Planck and Rosseland mean opacities are systematically investigated over a wide range of plasma densities and temperatures. For a given mass density, the Rosseland mean decreases monotonically with plasma temperature, whereas Planck mean does not. Although the overall trend is a decrease, the Planck mean increases over a finite intermediate temperature regime. A comparison with the available experimental and theoretical results is made.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Molecular dynamics simulation of phase competition in terbium

The competition among multiple solid phases determines the final microstructures of a material. Such competition can originate at the very beginning of the solidification process. We report the results of molecular dynamics simulation of the phase competition between the hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) phases during the solidification of pure Tb. We found that the liquid supercooled below the hcp melting temperature has both bcc and hcp/fcc nuclei, but only the bcc nuclei grow such that the liquid always solidifies into the bcc phase, even at temperatures where the hcp phase is more stable. The hcp phase can only form in the last liquid droplet or at the bcc grain boundaries. Depending on the bcc grain orientations, the hcp phase jammed between the bcc grains either completely disappears or slowly grows via a solid-state massive transformation mechanism. Once the hcp phase becomes large enough, the stresses associated with its appearance can trigger a martensitic transformation. Yet, not the entire bcc phase is consumed by the martensitic transformation and the remaining bcc phase is transformed into the hcp phase via the solid-state massive transformation mechanism. If the supercooling is too large, the nucleation becomes almost barrier free and the liquid solidifies into a structure consisting of ultra-fine hcp and bcc grains after which the bcc phase quickly disappears.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Persistent trade-offs balance competition and colonization across centuries

When a microbe colonizes a host, it must both establish infection and outcompete other organisms. Short-term experiments show that gains in competitive ability can reduce colonization, creating trade-offs, but whether microbes resolve these conflicts over long evolutionary timescales is unknown. We show that a trade-off between competitive killing and host colonization has been stably maintained for centuries in natural Pseudomonas populations infecting Arabidopsis thaliana. Tailocins—phage-derived weapons—provide strong competitive advantages, yet their production reduces colonization success, explaining why the most broadly lethal variants remain rare. Genomic surveys and historical genomes spanning two centuries reveal that the polymorphisms underlying this trade-off have persisted across 10⁵-10⁶ generations. Understanding such long-lived constraints can inform antimicrobial strategies that exploit evolutionary trade-offs.

Backman, Talia↗
DOE OSTI2014

Alignathon: a competitive assessment of whole-genome alignment methods

Multiple sequence alignments (MSAs) are a prerequisite for a wide variety of evolutionary analyses. Published assessments and benchmark data sets for protein and, to a lesser extent, global nucleotide MSAs are available, but less effort has been made to establish benchmarks in the more general problem of whole-genome alignment (WGA). Using the same model as the successful Assemblathon competitions, we organized a competitive evaluation in which teams submitted their alignments and then assessments were performed collectively after all the submissions were received. Three data sets were used: Two were simulated and based on primate and mammalian phylogenies, and one was comprised of 20 real fly genomes. In total, 35 submissions were assessed, submitted by 10 teams using 12 different alignment pipelines. We found agreement between independent simulation based and statistical assessments, indicating that there are substantial accuracy differences between contemporary alignment tools. We saw considerable differences in the alignment quality of differently annotated regions and found that few tools aligned the duplications analyzed. We found that many tools worked well at shorter evolutionary distances, but fewer performed competitively at longer distances. We provide all data sets, submissions, and assessment programs for further study and provide, as a resource for future benchmarking, a convenient repository of code and data for reproducing the simulation assessments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Bidirectional Ultrafast Control of Charge Density Waves via Phase Competition

The intricate competition between coexisting charge density waves (CDWs) can lead to rich phenomena, offering unique opportunities for phase manipulation through electromagnetic stimuli. Here, leveraging time-resolved x-ray diffraction, we demonstrate ultrafast control of a CDW in EuTe 4 upon optical excitation. At low excitation intensities, the amplitude of one of the coexisting CDW orders increases at the expense of the competing CDW, whereas at high intensities, it exhibits a nonmonotonic temporal evolution characterized by both enhancement and reduction. This transient bidirectional controllability, tunable by adjusting photoexcitation intensity, arises from the interplay between optical quenching and phase-competition-induced enhancement. Our findings, supported by phenomenological time-dependent Ginzburg-Landau theory simulations, not only clarify the relationship between the two CDWs in EuTe 4 , but also highlight the versatility of optical control over order parameters enabled by phase competition.

charge density waves↗
DOE OSTI2024

Broadband 920-nm mirror thin film damage competition

The 2023 Laser Damage conference thin-film damage competition was devoted to a survey on the state-of-the-art broadband near-IR multilayer dielectric (MLD) mirrors designed for ultra-short pulsed laser applications. The requirements for the coatings were a minimum reflection of 99.5% at 45-deg incidence angle for S-polarization from 830 nm to 1010 nm and group delay dispersion (GDD) < ± 50fs 2 . The participants were allowed to select the coating materials, coating design, and coating deposition method. Samples were damage tested at a single testing facility to enable direct comparison among the participants using a 25 ± 5 fs optical parametric chirped-pulse amplification (OPCPA) laser system operating at 5 Hz. The testing results from this set of 37 samples showed that dense coatings by ion-beam sputtering (IBS), magnetron sputtering (MS), and electron-beam ion assisted deposition (e-beam IAD) exhibited highest damage initiation onset (laser-induced damage threshold or LIDT) while e-beam coatings were low performers. In addition, multilayer coatings using tantala and/or hafnia as high index materials were top performers. Furthermore, this competition included for the first time the measurement of the damage growth onset (laser-induced damage growth threshold or LDGT). This latter performance metric plays an important role in establishing the safe operational conditions for larger aperture ultrashort pulsed lasers. Information pertaining to the morphology of the damage sites and their evolution under subsequent exposure to different laser fluences leading to damage growth is presented. Finally, not all coating samples in the survey met the GDD requirements stated above and associated measurements are discussed in the context of the present and past thin-film damage competitions focused on similar broadband near-IR MLD coatings.

23 broadband high reflectors↗
DOE OSTI2025

Competition and cooperation: The plasticity of bacterial interactions across environments

Bacteria live in diverse communities, forming complex networks of interacting species. A central question in bacterial ecology is whether species engage in cooperative or competitive interactions. But this question often neglects the role of the environment. Here, we use genome-scale metabolic networks from two different open-access collections (AGORA and CarveMe) to assess pairwise interactions of different microbes in varying environmental conditions (provision of different environmental compounds). By computationally simulating thousands of environments for 10,000 pairs of bacteria from each collection, we found that most pairs were able to both compete and cooperate depending on the availability of environmental resources. This modeling approach allowed us to determine commonalities between environments that could facilitate the potential for cooperation or competition between a pair of species. Namely, cooperative interactions, especially obligate, were most common in less diverse environments. Further, as compounds were removed from the environment, we found interactions tended to degrade towards obligacy. However, we also found that on average at least one compound could be removed from an environment to switch the interaction from competition to facultative cooperation or vice versa. Together our approach indicates a high degree of plasticity in microbial interactions in response to the availability of environmental resources.

Biochemistry & Molecular Biology↗
DOE OSTI2017

Preliminary Assessment of Spatial Competition in the Market for E85: Presentation Supplement

The Preliminary Assessment of Spatial Competition in the Market for E85 presentation and supplementary report from the U.S. Department of Energy’s National Renewable Energy Laboratory examine how the spacing of E85 fueling stations impacts E85 retail pricing. The analysis finds an inverse correlation between station density and E85 prices, with local competition putting downward pressure on E85 prices. A gas station with E85 whose nearest competitor is within a 0.5 mile radius is associated with a lower E85 price per gallon than an otherwise identical station with E85 whose nearest competitor is farther away. The analysis also finds a higher level of correlation between E85 and both E10 and wholesale gasoline prices than with ethanol costs. This indicates that E85 may, in fact, be priced with respect to its substitute fuel, and not based on the cost of its inputs. These findings help identify key trends and barriers in E85 markets and highlight data gaps that, if addressed, could help enable competitive E85 markets. The analysis was released in February 2017 and uses national and Minnesota-specific price data.

09 BIOMASS FUELS↗
DOE OSTI2017

Marginal Cost Pricing in a World without Perfect Competition: Implications for Electricity Markets with High Shares of Low Marginal Cost Resources

A common approach to regulating electricity is through auction-based competitive wholesale markets. The goal of this approach is to provide a reliable supply of power at the lowest reasonable cost to the consumer. This necessitates market structures and operating rules that ensure revenue sufficiency for all generators needed for resource adequacy purposes. Wholesale electricity markets employ marginal-cost pricing to provide cost-effective dispatch such that resources are compensated for their operational costs. However, marginal-cost pricing alone cannot guarantee cost recovery outside of perfect competition, and electricity markets have at least six attributes that preclude them from functioning as perfectly competitive markets. These attributes include market power, externalities, public good attributes, lack of storage, wholesale price caps, and ineffective demand curve. Until (and unless) these failures are ameliorated, some form of corrective action(s) will be necessary to improve market efficiency so that prices can correctly reflect the needed level of system reliability. Many of these options necessarily involve some form of administrative or out-of-market actions, such as scarcity pricing, capacity payments, bilateral or other out-of-market contracts, or some hybrid combination. A key focus with these options is to create a connection between the electricity market and long-term reliability/loss-of-load expectation targets, which are inherently disconnected in the native markets because of the aforementioned market failures. The addition of variable generation resources can exacerbate revenue sufficiency and resource adequacy concerns caused by these underlying market failures. Because variable generation resources have near-zero marginal costs, they effectively suppress energy prices and reduce the capacity factors of conventional generators through the merit-order effect in the simplest case of a convex market; non-convexities can also suppress prices.

24 POWER TRANSMISSION AND DISTRIBUTION↗