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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Experimental Determination of the Relationship Between Organic Aerosol Viscosity and Ice Nucleation at Upper Free Tropospheric Conditions

Abstract This work presents measurements of the ice nucleating ability of secondary organic material recorded between −40 and −70°C and relative humidity with respect to ice (RH ice ) between 150% and 220%. For a subset of systems, temperature and humidity dependence of particle viscosity as well as dry glass transition temperature were characterized using the dual tandem differential mobility analyzer method. Eleven unique monoterpene, sesquiterpene and aromatic precursors were used to generate secondary organic material (SOM) using either an oxidation flow reactor (OFR) or an environmental chamber (EC). For the SOM for which viscosity was measured, the particle glass transition temperatures varied between 6 and 23°C ( n = 8). Measurements were performed to verify that increased relative humidity did not plasticize the particles below −10°C at residence times similar to those in the ice nucleation instrument. No heterogeneous ice nucleation was observed at the ∼0.5% onset threshold for any of the materials generated. The ice nucleation occurs by the freezing of SOM solution droplets consistent with homogeneous freezing indicating that they form an aqueous solution, or the SOM particles required water saturation to freeze, indicating that they were hydrophobic. Experiments exploring the influence of functional groups and mass loading did not reveal any obvious influence of particle chemistry or generation conditions on the results. Close structural matches between known organic ice nucleating particles as precursor or formed products did not yield materials that promoted freezing. These experiments suggest that heterogeneous ice formation of glassy secondary organic materials is likely uncommon under upper free tropospheric conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Emergent Constrained Projections of Mean and Extreme Warming in China

Reliable regional temperature projections including heat extremes are essential for climate change adaptation and mitigation. Taking China as an example, simple averages from Coupled Model Intercomparison Project Phase 6 (CMIP6) models project high warming due to sampling many high climate sensitivities in the ensemble. Here, we develop an emergent constraint (EC) framework to obtain constrained mean and daily maximum temperature (TXx) warming over China by using observed global warming and local residual warming. The constrained annual mean and TXx warming over China (2.33°C [1.61–3.05°C] and 2.31°C [1.21–2.99°C]) are 0.65°C [0.04–1.76°C] and 0.63°C [–0.50–2.39°C], respectively, lower than raw projections (2.98°C [1.85–4.22°C] and 2.94°C [2.04–4.39°C]) for 2080–2099 under the intermediate-emission scenario. Approximately half model uncertainty is reduced after constraint. The land area (population) experiencing temperature extremes in our metric is 78% (85%) of the raw projections. Our results imply a lower impact of extreme heat than implied by current raw CMIP6 projections.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Can Large‐Scale Satellite Products Track the Effects of Atmospheric Dryness and Soil Water Deficit on Ecosystem Productivity Under Droughts?

Drought stress, characterized by increased vapor pressure deficit (VPD) and soil water content (SWC) deficit, significantly impacts ecosystem productivity (GPP). Accurately assessing these factors in satellite remote sensing (RS) GPP products is crucial for understanding the large-scale ecological consequences of drought. However, the accuracy of RS GPP in capturing the effects of VPD and SWC deficit, compared to EC flux data, remains under-investigated. Here we evaluated 10 RS GPP products and their mean (RSmean) concerning VPD and SWC deficit across diverse ecosystems along a dryness gradient. Our results revealed that RSmean and individual products generally capture the GPP response direction (VPD: mainly negative, SWC deficit: mixed positive/negative) but consistently misestimate the absolute GPP changes. This discrepancy is ecosystem-specific and consistent across all RS products, underscoring the need to enhance RS products to better account for ecosystem-specific VPD effects and non-linear SWC deficit responses, thereby improving RS GPP accuracy under drought.

Wang, Xiaorong [Univ. of Hong Kong, Pokfulam (Hong↗
DOE OSTI2024

Numerical Investigation of Observational Flux Partitioning Methods for Water Vapor and Carbon Dioxide

Abstract While yearly budgets of CO 2 flux (F c ) and evapotranspiration (ET) above vegetation can be readily obtained from eddy‐covariance measurements, the separate quantification of their soil (respiration and evaporation) and canopy (photosynthesis and transpiration) components remains an elusive yet critical research objective. In this work, we investigate four methods to partition observed total fluxes into soil and plant sources: two new and two existing approaches that are based solely on analysis of conventional high frequency eddy‐covariance (EC) data. The physical validity of the assumptions of all four methods, as well as their performance under different scenarios, are tested with the aid of large‐eddy simulations, which are used to replicate eddy‐covariance field experiments. Our results indicate that canopies with large, exposed soil patches increase the mixing and correlation of scalars; this negatively impacts the performance of the partitioning methods, all of which require some degree of uncorrelatedness between CO 2 and water vapor. In addition, best performances for all partitioning methods were found when all four flux components are non‐negligible, and measurements are collected close to the canopy top. Methods relying on the water‐use efficiency (W) perform better whenWis known a priori, but are shown to be very sensitive to uncertainties in this input variable especially when canopy fluxes dominate. We conclude by showing how the correlation coefficient between CO 2 and water vapor can be used to infer the reliability of differentWparameterizations.

Environmental Sciences & Ecology↗
DOE OSTI2017

Targeting S-adenosylmethionine biosynthesis with a novel allosteric inhibitor of Mat2A

S-Adenosyl-L-methionine (SAM) is an enzyme cofactor used in methyl transfer reactions and polyamine biosynthesis. The biosynthesis of SAM from ATP and L-methionine is performed by the methionine adenosyltransferase enzyme family (Mat; EC 2.5.1.6). Human methionine adenosyltransferase 2A (Mat2A), the extrahepatic isoform, is often deregulated in cancer. We identified a Mat2A inhibitor, PF-9366, that binds an allosteric site on Mat2A that overlaps with the binding site for the Mat2A regulator, Mat2B. Studies exploiting PF-9366 suggested a general mode of Mat2A allosteric regulation. Allosteric binding of PF-9366 or Mat2B altered the Mat2A active site, resulting in increased substrate affinity and decreased enzyme turnover. These data support a model whereby Mat2B functions as an inhibitor of Mat2A activity when methionine or SAM levels are high, yet functions as an activator of Mat2A when methionine or SAM levels are low. The ramification of Mat2A activity modulation in cancer cells is also described.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Structural visualization of RNA polymerase III transcription machineries

Abstract RNA polymerase III (Pol III) transcription initiation requires the action of the transcription factor IIIB (TFIIIB) and is highly regulated. Here, we determine the structures of Pol III pre-initiation complexes (PICs) using single particle cryo-electron microscopy (cryo-EM). We observe stable Pol III–TFIIIB complexes using nucleic acid scaffolds mimicking various functional states, in which TFIIIB tightly encircles the upstream promoter DNA. There is an intricate interaction between TFIIIB and Pol III, which stabilizes the winged-helix domains of the C34 subunit of Pol III over the active site cleft. The architecture of Pol III PIC more resembles that of the Pol II PIC than the Pol I PIC. In addition, we also obtain a 3D reconstruction of Pol III in complex with TFIIIB using the elongation complex (EC) scaffold, shedding light on the mechanism of facilitated recycling of Pol III prior to transcription re-initiation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Potent and selective covalent inhibition of the papain-like protease from SARS-CoV-2

Abstract Direct-acting antivirals are needed to combat coronavirus disease 2019 (COVID-19), which is caused by severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2). The papain-like protease (PLpro) domain of Nsp3 from SARS-CoV-2 is essential for viral replication. In addition, PLpro dysregulates the host immune response by cleaving ubiquitin and interferon-stimulated gene 15 protein from host proteins. As a result, PLpro is a promising target for inhibition by small-molecule therapeutics. Here we design a series of covalent inhibitors by introducing a peptidomimetic linker and reactive electrophile onto analogs of the noncovalent PLpro inhibitor GRL0617. The most potent compound inhibits PLpro with k inact /K I = 9,600 M −1 s −1 , achieves sub-μM EC 50 values against three SARS-CoV-2 variants in mammalian cell lines, and does not inhibit a panel of human deubiquitinases (DUBs) at >30 μM concentrations of inhibitor. An X-ray co-crystal structure of the compound bound to PLpro validates our design strategy and establishes the molecular basis for covalent inhibition and selectivity against structurally similar human DUBs. These findings present an opportunity for further development of covalent PLpro inhibitors.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Biosensor and machine learning-aided engineering of an amaryllidaceae enzyme

A major challenge to achieving industry-scale biomanufacturing of therapeutic alkaloids is the slow process of biocatalyst engineering. Amaryllidaceae alkaloids, such as the Alzheimer’s medication galantamine, are complex plant secondary metabolites with recognized therapeutic value. Due to their difficult synthesis they are regularly sourced by extraction and purification from the low-yielding daffodil Narcissus pseudonarcissus. Here, we propose an efficient biosensor-machine learning technology stack for biocatalyst development, which we apply to engineer an Amaryllidaceae enzyme in Escherichia coli. Directed evolution is used to develop a highly sensitive (EC 50 = 20 μM) and specific biosensor for the key Amaryllidaceae alkaloid branchpoint 4’-O-methylnorbelladine. A structure-based residual neural network (MutComputeX) is subsequently developed and used to generate activity-enriched variants of a plant methyltransferase, which are rapidly screened with the biosensor. Functional enzyme variants are identified that yield a 60% improvement in product titer, 2-fold higher catalytic activity, and 3-fold lower off-product regioisomer formation. A solved crystal structure elucidates the mechanism behind key beneficial mutations.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

GRL-09510, a Unique P2- Crown -Tetrahydrofuranylurethane -Containing HIV-1 Protease Inhibitor, Maintains Its Favorable Antiviral Activity against Highly-Drug-Resistant HIV-1 Variants in vitro

We report that GRL-09510, a novel HIV-1 protease inhibitor (PI) containing a newly-generated P2-crown-tetrahydrofuranylurethane (Crwn-THF), a P2'-methoxybenzene, and a sulfonamide isostere, is highly active against laboratory and primary clinical HIV-1 isolates (EC 50 : 0.0014–0.0028 μM) with minimal cytotoxicity (CC 50 : 39.0 μM). Similarly, GRL-09510 efficiently blocked the replication of HIV-1 NL4-3 variants, which were capable of propagating at high-concentrations of atazanavir, lopinavir, and amprenavir (APV). GRL-09510 was also potent against multi-drug-resistant clinical HIV-1 variants and HIV-2 ROD . Under the selection condition, where HIV-1 NL4-3 rapidly acquired significant resistance to APV, an integrase inhibitor raltegravir, and a GRL-09510 congener (GRL-09610), no variants highly resistant against GRL-09510 emerged over long-term in vitro passage of the virus. Crystallographic analysis demonstrated that the Crwn-THF moiety of GRL-09510 forms strong hydrogen-bond-interactions with HIV-1 protease (PR) active-site amino acids and is bulkier with a larger contact surface, making greater van der Waals contacts with PR than the bis-THF moiety of darunavir. The present data demonstrate that GRL-09510 has favorable features for treating patients infected with wild-type and/or multi-drug-resistant HIV-1 variants, that the newly generated P2-Crwn-THF moiety confers highly desirable anti-HIV-1 potency. The use of the novel Crwn-THF moiety sheds lights in the design of novel PIs.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Spatial distribution of prokaryotic communities in hypersaline soils

Increasing salinization in wetland systems is a major threat to ecosystem services carried out by microbial communities. Therefore, it is paramount to understand how salinity drives both microbial community structures and their diversity. Here we selected a range of highly saline soils (EC 1:5 from 5.96 to 61.02 dS/m) from the Odiel Saltmarshes (SW Spain) and evaluated how the prokaryotic community structures and diversity were correlated to soil salinity and other soil physicochemical features. We found that these soils harbored unique communities mainly comprised of halophiles from the phyla Euryarchaeota, Proteobacteria and Bacteroidetes . Among the most abundant genera we found groups known for thriving in other hypersaline environments (Halorubrum, Natronomonas and Salinibacter) as well as others from which limited environmental information is available (Salinimicrobium, Fodinibius). In the studied soils, several site-specific properties, but not salinity, were correlated to the microbial community structure and individual abundances of individual genera. Therefore, the dominant halophiles residing in these soils are already well-adapted to a wide range of salinities.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Investigating the effect of screen-printed structured graphite electrodes with low tortuosity for high-capacity and fast-charging lithium-ion batteries

A flexible screen-printed graphite electrode was fabricated as an anode for developing fast-charging lithium-ion batteries with low tortuosity. A homogenous anode ink was prepared by mixing graphite as the active material, carbon black (C45) as the conductive additive, and polyvinylidene fluoride (PVDF) as the binder in N-Methyl-2-pyrrolidone (NMP) solvent. The ink was deposited on a flexible copper foil via a stainless-steel screen consisting of an array of pores, that act as secondary pore networks (SPNs), using the screen-printing process. Lithium-ion battery half-cells were assembled using the printed graphite anode, lithium metal foil as the counter electrode, and 1.2 M lithium hexafluorophosphate (LiPF 6 ) in ethyl carbonate: ethyl methyl carbonate (EC: EMC = 3:7) as the electrolyte. The effect of SPNs on the cell performance was investigated by performing formation, rate and cycling tests on the assembled cells, at different C-rates. It was observed that the cells consisting of SPNs with a pore size of 100 μm and edge-to-edge distance of 100 μm between the pores exhibited significantly higher specific capacities of 168 and 129 mAh/g when compared to reference cells without SPNs, which had capacities of 120 and 85 mAh/g, at high C-rates of 4 C and 6 C, respectively. The cells with SPNs also demonstrated excellent cycling performance with ~ 95% capacity retention after 100 cycles at 2 C.

Fast charging lithium-ion battery↗
DOE OSTI2025

Operando probing dynamic migration of copper carbonyl during electrocatalytic CO2 reduction

Single crystals and shape-controlled nanocrystals are well known to exhibit facet-dependent catalytic properties. However, few studies have investigated how those nanocrystals evolve and (de)activate during reactions, calling for the development of nanoscale time-resolved operando methods. In this context, we have designed Cu nanocubes as a model system to elucidate the underlying driving force of dynamic nanocatalyst reconstruction during the CO2 reduction reaction (CO2RR). Operando electrochemical liquid-cell scanning transmission electron microscopy (EC-STEM) and synchrotron-based X-ray spectroscopy reveal the size- and potential-dependent complete transformation from (100)-oriented Cu@Cu2O nanocubes to polycrystalline metallic Cu nanograins under CO2RR conditions. In addition, machine learning-assisted operando four-dimensional STEM reveals that large Cu nanograins derived from nanocubes form mainly crystalline domains, while their smaller counterparts are more amorphous due to faster evolution kinetics. In situ Raman spectroscopy and density functional theory calculations suggest that CO drives the ejection of single Cu atoms, resulting in few-nanometre Cu clusters and the surface migration of highly mobile copper carbonyl (Cu–CO) species. Combined, these multimodal operando methods and theoretical approaches pave the way for understanding the complex structural evolution of energy-related nanocatalysts under electrochemical conditions.

Yang, Yao↗
DOE OSTI2019

Identification of an adhesive interface for the non-clustered δ1 protocadherin-1 involved in respiratory diseases

Cadherins form a large family of calcium-dependent adhesive proteins involved in morphogenesis, cell differentiation, and neuronal connectivity. Non-clustered δ1 protocadherins form a cadherin subgroup of proteins with seven extracellular cadherin (EC) repeats and cytoplasmic domains distinct from those of classical cadherins. Non-clustered δ1 protocadherins mediate homophilic adhesion and have been implicated in various diseases including asthma, autism, and cancer. Here we present X-ray crystal structures of human Protocadherin-1 (PCDH1), a δ1-protocadherin member essential for New World Hantavirus infection that is typically expressed in the brain, airway epithelium, skin keratinocytes, and lungs. The structures suggest a binding mode that involves antiparallel overlap of repeats EC1 to EC4. Mutagenesis combined with binding assays and biochemical experiments validated this mode of adhesion. Overall, these results reveal the molecular mechanism underlying adhesiveness of PCDH1 and δ1-protocadherins, also shedding light on PCDH1’s role in maintaining airway epithelial integrity, the loss of which causes respiratory diseases.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Transition of temporal scaling behavior in percolation assisted shear-branching structure during plastic deformation

This study explores the temporal scaling behavior induced shear-branching structure in response to variant temperatures and strain rates during plastic deformation of Zr-based bulk metallic glass (BMG). The data analysis based on the compression tests suggests that there are two states of shear-branching structures: the fractal structure with a long-range order at an intermediate temperature of 223 K and a larger strain rate of 2.5 × 10 –2 s –1 ; the disordered structure dominated at other temperature and strain rate. It can be deduced from the percolation theory that the compressive ductility, ec, can reach the maximum value at the intermediate temperature. Furthermore, a dynamical model involving temperature is given for depicting the shear-sliding process, reflecting the plastic deformation has fractal structure at the temperature of 223 K and strain rate of 2.5 × 10 –2 s –1 .

36 MATERIALS SCIENCE↗
DOE OSTI2013

Metabolic spatial variability in electrode-respiring Geobacter sulfurreducens biofilms

Certain bacteria are capable of transferring electrons derived from respiratory metabolism to solid extracellular electron-accepting materials1-4. This ability allows the organisms to use conductive substrata as their sole electron sink, generating electricity that is available for practical applications5-7. Geobacter is a biofilm-forming genus capable of this extracellular electron transfer8-11. Evidence in the literature suggests that Geobacter cells produce a conductive matrix to gain access to electron-accepting surfaces12,13. It has been hypothesized that cells that are more than tens of microns from the electron-accepting surface cannot respire because of electrical resistance in the matrix and thus remain metabolically inactive14-16. To test this hypothesis, we sought to determine whether the entire biofilm remains metabolically active and able to respire on an electron-accepting surface as the biofilm thickness increases. We developed and used a novel electrochemical-nuclear magnetic resonance (EC-NMR) microimaging system capable of sustaining an electrochemically active biofilm on a polarized electrode inside a superconducting magnet, allowing for simultaneous NMR and electrochemical investigation of a biofilm for the first time. Here, we show that Geobacter biofilms can grow to several hundred microns thick while respiring on an electrode and that the top of the biofilm remains metabolically active. This is only possible if the cells near the top are able to transfer electrons through the initial biofilm matrix to the electrode. We used X-ray absorption spectroscopy to verify electron transfer to uranium ions by metabolically active cells near the top of the biofilm. Our results reveal that extracellular electron transfer is not prevented by electrical resistance, even when the biofilm is hundreds of microns thick. Furthermore, the electron donor may be the limiting factor for respiration and the base of the biofilm may be less active despite being in close proximity to the electrode. Long-range electron transfer across metabolically inactive regions within Geobacter biofilms adds a novel facet to our comprehension of electrochemically active biology.

ANODE↗
DOE OSTI2015

A Stable Fluorinated and Alkylated Lithium Malonatoborate Salt for Lithium Ion Battery Application

A new fluorinated and alkylated lithium malonatoborate salt, lithium bis(2-methyl-2-fluoromalonato)borate (LiBMFMB), has been synthesized for lithium ion battery application. A 0.8 M LiBMFMB solution is obtained in a mixture of ethylene carbonate (EC) and ethyl methyl carbonate (EMC) (1:2 by wt.). The new LiBMFMB based electrolyte exhibits good cycling stability and rate capability in LiNi0.5Mn1.5O4 and graphite based half-cells.

25 ENERGY STORAGE↗
DOE OSTI2016

Exceptional energy and new insight with a sodium–selenium battery based on a carbon nanosheet cathode and a pseudographite anode

We created a unique sodium ion battery (NIB, SIB) cathode based on selenium in cellulose-derived carbon nanosheets (CCNs), termed Se-CCN. The elastically compliant two-dimensional CCN host incorporates a high mass loading of amorphous Se (53 wt%), which is primarily impregnated into 1 cm 3 g -1 nanopores. The results in facile sodiation kinetics due to short solid-state diffusion distances and a large charge transfer area of the nanosheets were established. The architecture also leads to an intrinsic resistance to polyselenide shuttle and to disintegration/coarsening. As a Na half-cell, the Se-CCN cathode delivers a reversible capacity of 613 mA h g -1 with 88% retention over 500 cycles. The exceptional stability is achieved by using a standard electrolyte (1 M NaClO4 EC-DMC) without secondary additives or high salt concentrations. The rate capability is also superb, achieving 300 mA h g -1 at 10C. Compared to recent state-of-the-art literature, the Se-CCN is the most cyclically stable and offers the highest rate performance. As a Se–Na battery, the system achieves 992 W h kg -1 at 68 W kg -1 and 384 W h kg -1 at 10144 W kg -1 (by active mass in a cathode). We are the first to fabricate and test a Se-based full NIB, which is based on Se-CCN coupled to a Na intercalating pseudographitic carbon (PGC) anode. It is demonstrated that the PGC anode increases its structural order in addition to dilating as a result of Na intercalation at voltages below 0.2 V vs. Na/Na+. The {110} Na reflections are distinctly absent from the XRD patterns of PGC sodiated down to 0.001 V, indicating that the Na metal pore filling is not significant for pseudographitic carbons. Lastly, the battery delivers highly promising Ragone chart characteristics, for example yielding 203 and 50 W h kg -1 at 70 and 14 000 W kg -1 (via total material mass in the anode and cathode).

25 ENERGY STORAGE↗
DOE OSTI2016

New promising lithium malonatoborate salts for high voltage lithium ion batteries

Here, three new lithium salts, lithium difluoro-2-methyl-2-fluoromalonaoborate (LiDFMFMB), lithium difluoro-2-ethyl-2-fluoromalonaoborate (LiDFEFMB), and lithium difluoro-2-propyl-2-fluoro malonaoborate (LiDFPFMB), have been synthesized and evaluated for application in lithium ion batteries. These new salts are soluble in a mixture of ethylene carbonate (EC) and ethyl methyl carbonate (EMC) (1:2 by wt.) and 1.0 M salt solutions can be easily prepared. The ionic conductivities of these new salts are close to those of LiBF 4 and LiPF 6 . Cyclic voltammograms reveal that these new salt based electrolytes can passivate both natural graphite and high voltage spinel LiNi 0.5 Mn 1.5 O 4 (LNMO) to form effective solid electrolyte interphases (SEIs). In addition, these new salts based electrolytes exhibit good cycling stability with high coulombic efficiencies in both LiNi 0.5 Mn 1.5 O 4 and graphite based half-cells and full cells.

25 ENERGY STORAGE↗