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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Wnt pathway activator TWS119 enhances the proliferation and cytolytic activity of human γδT cells against colon cancer

Highlights: • The wnt pathway activator TWS119 could improve the expansion, differentiation and survival of human γδT cells in vitro. • TWS119 enhances the cytolytic activity of γδT cells against human colon cancer cells, mainly through the perforin-granzyme pathway. • WS119 could be a potent stimulator for γδT cell expansion in tumour immune cell therapy. γδT cells are a distinct T-cell subset that display unique characteristics regarding T-cell receptor gene usage, tissue tropism and antigen recognition. Adoptive γδT cell transfer therapy has recently been gaining importance as an efficient approach in cancer immunotherapy. However, exploiting γδT cell response for tumour immunotherapy is a challenge due to cell numbers, activities and differentiation states that minimize the clinical therapeutic effects. Previous studies have indicated that the wnt/β-catenin signalling pathway plays a crucial role in the differentiation, survival and enhancement of the immune response of T lymphocytes. In this study, we sought to evaluate whether the activation of the wnt/β-catenin pathway through inhibition of glycogen synthase kinase-3β (GSK-3β) using 4,6-disubstituted pyrrolopyrimidine (TWS119) could be an efficient strategy to improve the proliferation, differentiation and cytolytic activity of γδT cells against colon cancer cells. Remarkably, we found that TWS119 significantly enhanced the proliferation and survival of γδT cells via activation of the mammalian target of rapamycin (mTOR) pathway, upregulation of the expression of the anti-apoptotic protein Bcl-2 and inhibition of cleaved caspase-3 in addition to the Wnt pathway. Our results also showed that enhancement of the cytolytic activity of γδT cells against human colon cancer cells by TWS119 was chiefly associated with upregulation of the expression of perforin and granzyme B in vitro and in vivo. Additionally, TWS119 can induce the expression of CD62L or CCR5 to generate a population of CD62L{sup +}γδT or CCR5{sup +}γδT cells in a dose-dependent manner. These findings suggested that TWS119 could be a useful complementary agent for improving γδT cell-based immunotherapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Understanding the Surface Structure and Catalytic Activity of SnO x /Au(111) Inverse Catalysts for CO 2 and H 2 Activation

Carbon dioxide hydrogenation is a promising approach for the reduction of greenhouse gas pollution via the production of fuels and high-value chemicals utilizing C1 chemistry. In this process, the activation of nonpolar molecules, CO 2 and H 2 , at mild conditions is challenging. In this study, we report a well-defined inverse SnO x /Au(111) catalyst that shows the ability to activate both CO 2 and H 2 at room temperature. Scanning tunneling microscopy (STM) and ambient pressure X-ray photoemission spectroscopy (AP-XPS) are combined to understand the surface structure, growth mode, chemical state, and activity of SnO x /Au(111) surfaces. Nanostructures of SnO x at the sub-monolayer level were prepared by depositing Sn on Au(111) followed by O 2 oxidation. For the as-prepared SnO x /Au(111), two-dimensionally formed SnO x thin films on a Au(111) substrate were observed with STM of two different moieties, discernible based on their height: clusters (~0.4 Å) and nanoparticles (NPs, 1–2.5 Å), which are assigned to Sn–Au alloys and SnO x , respectively, in corroboration with XPS analysis. Furthermore, SnO x /Au(111) was annealed under UHV to test its thermal stability. Upon annealing at 400–600 K, a disappearance of SnO x NPs and reappearance of highly dispersed Sn clusters were clearly noticeable from the STM and XPS results, identifying the thermal decomposition of SnO x and subsequent formation of Sn–Au alloys on the surface due to the recombination of Sn clusters with Au. We investigated the reactivity of the SnO x /Au(111) surfaces toward CH 4 , CO 2 , and H 2 . The SnO x /Au(111) surfaces have excellent CO 2 and H 2 activation abilities even at room temperature with negligible reactivity for methane activation. Our AP-XPS results show that H 2 can be activated on the SnO x NPs by the reduction to Sn. For CO 2 , the activation and further dissociation are identified by a reoxidation of Sn with newly formed Sn–O bonds and the formation of surface carbon. Therefore, we propose that SnO x is a potential catalyst or additive to achieve CO 2 hydrogenation under mild conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

LixNiO/Ni Heterostructure with Strong Basic Lattice Oxygen Enables Electrocatalytic Hydrogen Evolution with Pt-like Activity

The low-cost hydrogen production from water electrolysis is crucial for practical deployment of sustainable hydrogen economy, but is often constrained by the lack of active and robust electrocatalysts from Earth-abundant materials. We describe here an unconventional heterostructure composed of strongly coupled Ni-deficient LixNiO nanoclusters and polycrystalline Ni nanocrystals, and its exceptional activities toward hydrogen evolution reaction (HER) in aqueous electrolytes. The presence of unique lattice oxygen species with strong Brønsted basicity is a significant feature, which spontaneously split water molecules and effectively accelerate the sluggish Volmer H-OH dissociation step in neutral and alkaline HER. In combination with the unpreceded level of intimate LixNiO and Ni interfacial junctions that produces abundant “hotspots” for promoted hydride coupling, the catalyst exhibited kinetic activities almost identical as Pt/C and decent long term stability in universal pH.

Lu, Ke↗
DOE OSTI2017

Self-optimizing, highly surface-active layered metal dichalcogenide catalysts for hydrogen evolution [Surface-active metal dichalcogenide electrocatalysts with self-improving performance for hydrogen evolution]

Low-cost, layered transition-metal dichalcogenides (MX 2 ) based on molybdenum and tungsten have attracted substantial interest as alternative catalysts for the hydrogen evolution reaction (HER). These materials have high intrinsic per-site HER activity; however, a significant challenge is the limited density of active sites, which are concentrated at the layer edges. Here we unravel electronic factors underlying catalytic activity on MX 2 surfaces, and leverage the understanding to report group-5 MX 2 (H-TaS 2 and H-NbS 2 ) electrocatalysts whose performance instead mainly derives from highly active basal-plane sites, as suggested by our first-principles calculations and performance comparisons with edge-active counterparts. Beyond high catalytic activity, they are found to exhibit an unusual ability to optimize their morphology for enhanced charge transfer and accessibility of active sites as the HER proceeds, offering a practical advantage for scalable processing. In conclusion, the catalysts reach 10 mA cm –2 current density at an overpotential of ~50–60 mV with a loading of 10–55 μg cm –2 , surpassing other reported MX 2 candidates without any performance-enhancing additives.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2015

Monte Carlo simulations of photoneutron activation in a medical LINAC

The first step of the present study was to simulate the γ-radioactivity produced by photoneutrons in the treatment head of a decommissioned medical LINAC. These results, obtained with MCNPX and CINDER'90, are then compared with γ-ray spectrometric measurements of parts of the treatment head. Our ultimate objective is to simulate the associated production by photonuclear reactions of pure β-emitters, which are more difficult to access experimentally than the γ-ray emitters. (authors)

43 PARTICLE ACCELERATORS↗
DOE OSTI2019

Photometry of Active Centaurs: Colors of Dormant Active Centaur Nuclei

We present multiband photometric observations of nine Centaurs. Five of the targets are known active Centaurs (167P/CINEOS, 174P/Echeclus, P/2008 CL94, P/2011 S1, and C/2012 Q1), and the other four are inactive Centaurs belonging to the redder of the two known color subpopulations (83982 Crantor, 121725 Aphidas, 250112 2002 KY14, and 281371 2008 FC76). We measure the optical colors of eight targets and carry out a search for cometary activity. In addition to the four inactive Centaurs, three of the five active Centaurs showed no signs of activity at the time of observation, yielding the first published color measurements of the bare nuclei of 167P and P/2008 CL94 without possible coma contamination. Activity was detected on P/2011 S1 and C/2012 Q1, yielding relatively high estimated mass loss rates of 140 ± 20 and 250 ± 40 kg s{sup −1}, respectively. The colors of the dormant nuclei are consistent with the previously published colors, indicating that any effect of non-geometric scattering from Centaur dust or blanketing debris on the measured colors is minimal. The results of our observations are discussed in the context of the cause of Centaur activity and the color distributions of active and inactive Centaurs. We suggest that the relative paucity of red Centaurs with low-perihelion orbits may not be directly due to the blanketing of the surface by unweathered particulates, but could instead be a result of the higher levels of thermal processing on low-perihelion Centaurs in general.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2003

Long-Range Solar Activity Predictions: A Reprieve from Cycle #24's Activity

We discuss the field of long-range solar activity predictions and provide an outlook into future solar activity. Orbital predictions for satellites in Low Earth Orbit (LEO) depend strongly on exospheric densities. Solar activity forecasting is important in this regard, as the solar ultra-violet (UV) and extreme ultraviolet (EUV) radiations inflate the upper atmospheric layers of the Earth, forming the exosphere in which satellites orbit. Rather than concentrate on statistical, or numerical methods, we utilize a class of techniques (precursor methods) which is founded in physical theory. The geomagnetic precursor method was originally developed by the Russian geophysicist, Ohl, using geomagnetic observations to predict future solar activity. It was later extended to solar observations, and placed within the context of physical theory, namely the workings of the Sun s Babcock dynamo. We later expanded the prediction methods with a SOlar Dynamo Amplitude (SODA) index. The SODA index is a measure of the buried solar magnetic flux, using toroidal and poloidal field components. It allows one to predict future solar activity during any phase of the solar cycle, whereas previously, one was restricted to making predictions only at solar minimum. We are encouraged that solar cycle #23's behavior fell closely along our predicted curve, peaking near 192, comparable to the Schatten, Myers and Sofia (1996) forecast of 182+/-30. Cycle #23 extends from 1996 through approximately 2006 or 2007, with cycle #24 starting thereafter. We discuss the current forecast of solar cycle #24, (2006-2016), with a predicted smoothed F10.7 radio flux of 142+/-28 (1-sigma errors). This, we believe, represents a reprieve, in terms of reduced fuel costs, etc., for new satellites to be launched or old satellites (requiring reboosting) which have been placed in LEO. By monitoring the Sun s most deeply rooted magnetic fields; long-range solar activity can be predicted. Although a degree of uncertainty in the long-range predictions remains, requiring future monitoring, we do not expect the next cycle's + 2-sigma value will rise significantly above solar cycle #23's activity level.

Richon, K.↗
DOE OSTI2017

Spatial representation of organic carbon and active-layer thickness of high latitude soils in CMIP5 earth system models

Soil properties such as soil organic carbon (SOC) stocks and active-layer thickness are used in earth system models (F.SMs) to predict anthropogenic and climatic impacts on soil carbon dynamics, future changes in atmospheric greenhouse gas concentrations, and associated climate changes in the permafrost regions. Accurate representation of spatial and vertical distribution of these soil properties in ESMs is a prerequisite for redudng existing uncertainty in predicting carbon-climate feedbacks. We compared the spatial representation of SOC stocks and active-layer thicknesses predicted by the coupled Modellntercomparison Project Phase 5 { CMIP5) ESMs with those predicted from geospatial predictions, based on observation data for the state of Alaska, USA. For the geospatial modeling. we used soil profile observations {585 for SOC stocks and 153 for active-layer thickness) and environmental variables (climate, topography, land cover, and surficial geology types) and generated fine-resolution (50-m spatial resolution) predictions of SOC stocks (to 1-m depth) and active-layer thickness across Alaska. We found large inter-quartile range (2.5-5.5 m) in predicted active-layer thickness of CMIP5 modeled results and small inter-quartile range (11.5-22 kg m-2) in predicted SOC stocks. The spatial coefficient of variability of active-layer thickness and SOC stocks were lower in CMIP5 predictions compared to our geospatial estimates when gridded at similar spatial resolutions (24.7 compared to 30% and 29 compared to 38%, respectively). However, prediction errors. when calculated for independent validation sites, were several times larger in ESM predictions compared to geospatial predictions. Primaly factors leading to observed differences were ( 1) lack of spatial heterogeneity in ESM predictions, (2) differences in assumptions concerning environmental controls, and (3) the absence of pedogenic processes in ESM model structures. Our results suggest that efforts to incorporate these factors in F.SMs should reduce current uncertainties associated with ESM predictions of carbon-climate feedbacks.

Active-layer thickness↗
DOE OSTI2023

Computational Screening of Supported Metal Oxide Nanoclusters for Methane Activation: Insights into Homolytic versus Heterolytic C–H Bond Dissociation

Since its discovery in zeolites, the [CuOCu] 2+ motif has played an important role in our understanding of selective methane activation over supported metal oxide nanoclusters. Although there are two known C-H bond dissoci-ation mechanisms, namely homolytic and heterolytic cleavage, most computational studies on optimizing metal oxide nanoclusters for improved methane activation reactivity have focused only on the homolytic mechanism. In this work, both mechanisms were examined for a set of 21 mixed metal oxide complexes of the form of [M 1 OM 2 ] 2+ (M 1 , M 2 = Mn, Fe, Co, Ni, Cu, Zn). Except for pure copper, heterolytic cleavage was found to be the dominant C-H bond activation pathway for all systems. Furthermore, mixed systems including [CuOMn] 2+ , [CuONi] 2+ , and [CuOZn] 2+ are predicted to possess similar methane activation activity as pure [CuOCu] 2+ . Furthermore, these results suggest that both homolytic and heterolytic mechanisms should be considered in computing methane activation energies on supported metal oxide nanoclusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Direct Visualization of Catalytically Active Sites at the FeO-Pt(111) Interface

Within the area of surface science, one of the “holy grails” is to directly visualize a chemical reaction at the atomic scale. Whereas this goal has been reached by high-resolution scanning tunneling microscopy (STM) in a number of cases for reactions occurring at flat surfaces, such a direct view is often inhibited for reaction occurring at steps and interfaces. Here we have studied the CO oxidation reaction at the interface between ultrathin FeO islands and a Pt(111) support by in situ STM and density functional theory (DFT) calculations. Time-lapsed STM imaging on this inverse model catalyst in O2 and CO environments revealed catalytic activity occurring at the FeO-Pt(111) interface and directly showed that the Fe-edges host the catalytically most active sites for the CO oxidation reaction. This is an important result since previous evidence for the catalytic activity of the FeO-Pt(111) interface is essentially based on averaging techniques in conjunction with DFT calculations. The presented STM results are in accord with DFTþU calculations, in which we compare possible CO oxidation pathways on oxidized Fe-edges and O-edges. We found that the CO oxidation reaction is more favorable on the oxidized Fe-edges, both thermodynamically and kinetically.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2015

Activation Energies for Oxide- and Interface-Trap Charge Generation Due to Negative-Bias Temperature Stress of Si-Capped SiGe-pMOSFETs

We investigate negative-bias temperature instabilities in SiGe pMOSFETs with SiO 2 /HfO 2 gate dielectrics. The measured activation energies for interface-trap charge buildup during negative-bias temperature stress are lower for SiGe channel pMOSFETs with SiO 2 /HfO 2 gate dielectrics and Si capping layers than for conventional Si channel pMOSFETs with SiO 2 gate dielectrics. Electron energy loss spectroscopy and scanning transmission electron microscopy images demonstrate that Ge atoms can diffuse from the SiGe layer into the Si capping layer, which is adjacent to the SiO 2 /HfO 2 gate dielectric. Density functional calculations show that these Ge atoms reduce the strength of nearby Si-H bonds and that Ge-H bond energies are still lower, thereby reducing the activation energy for interface-trap generation for the SiGe devices. Activation energies for oxide-trap charge buildup during negative-bias temperature stress are similarly small for SiGe pMOSFETs with SiO 2 /HfO 2 gate dielectrics and Si pMOSFETs with SiO 2 gate dielectrics, suggesting that, in both cases, the oxide-trap charge buildup likely is rate-limited by hole tunneling into the near-interfacial SiO 2 .

activation energy↗
DOE OSTI2017

Synthesis and Electrocatalytic Activity of [FeFe]‐Hydrogenase Model Complexes with Non‐Innocent Chelating Nitrogen‐Donor Ligands

To probe the influence of redox non‐innocent ligands on a well‐known class of [FeFe]‐hydrogenase models, three new asymmetrically disubstituted diiron complexes of the general formula (µ‐SRS)[Fe(CO) 3 ][Fe(CO)(N‐N)] {SRS = propane‐1,3‐dithiolate (pdt) or benzene‐1,2‐dithiolate (bdt), and N‐N = 2,2′‐bipyridine (bipy) or 2,2′‐bipyrimidine (bpym)} have been synthesized from their parent hexacarbonyls and characterized. The new complexes, (µ‐pdt)Fe 2 (CO) 4 (κ 2 ‐bpym) ( 2 ), (µ‐bdt)Fe 2 (CO) 4 (κ 2 ‐bipy) ( 3 ), and (µ‐bdt)Fe 2 (CO) 4 (κ 2 ‐bpym) ( 4 ), were fully characterized by spectroscopic and electrochemical techniques, and the results are compared to those of a related complex, (µ‐pdt)Fe 2 (CO) 4 (κ 2 ‐bipy) ( 1 ). The crystal structures of 2 – 4 show that, in each complex, the two iron units are in an eclipsed orientation, and the N‐N ligand lies in the basal plane. IR spectra and electrochemical analyses indicate that electron density at the iron centers decreases in the order 1 > 2 > 3 > 4 . Furthermore, compound 2 undergoes a ligand‐centered reduction at the same potential that the hexacarbonyl precursor undergoes its first reduction. However, unlike the 2,2′‐bipy derivatives 1 and 3 , the 2,2′‐bpym complexes 2 and 4 are not effective catalysts for electrochemical proton reduction from acetic acid.

Roy, Souvik↗