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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Selective Oxidative Cracking of n –Butane to Light Olefins over Hexagonal Boron Nitride with Limited Formation of CO x

In recent years, hexagonal boron nitride (hBN) has emerged as an unexpected catalyst for the oxidative dehydrogenation of alkanes. Here, the versatility of hBN was extended to alkane oxidative cracking chemistry by investigating the production of ethylene and propylene from n-butane. Cracking selectivity was primarily controlled by the ratio of n-butane to O 2 within the reactant feed. Under O 2 -lean conditions, increasing temperature led to increased selectivity to ethylene and propylene and decreased selectivity to CO x . In addition to surface-mediated chemistry, homogeneous gas-phase reactions likely contributed to the observed product distribution, and a reaction mechanism was proposed based on these observations. Here, the catalyst showed good stability under oxidative cracking conditions for 100 h time-on-stream while maintaining high selectivity to ethylene and propylene.

03 NATURAL GAS↗
DOE OSTI2019

Plant selection initiates alternative successional trajectories in the soil microbial community after disturbance

Because interactions between plants and microbial organisms can influence species diversity and rates of nutrient cycling, how plants shape microbial communities is fundamental to understanding the structure of ecosystems. Despite this, the spatial and temporal scales over which plants influence microbial communities is poorly understood, particularly whether past abiotic or biotic legacies strongly constrain microbial community development. We examined biogeochemical cycling and microbial community structure in a coastal landscape where historical patterns of vegetation transition after a large fire in 1995 are well known, allowing us to account for past abiotic and biotic conditions. We found that alternative states in microbial community structure and ecosystem processes emerged under different plant species, regardless of past conditions. Greenhouse studies further demonstrated that these differences arise from direct plant selection of microbes, with selection stronger in roots compared with soils, especially for bacteria. Correlation of microbial community structure with seedling growth rates was also stronger for fungi compared to bacteria. Despite these effects, minimal overlap between seedling and field microbial communities indicates that the effects of initial plant selection are not stable, rather plant selection initiated alternative successional trajectories after the fire. Using data from a guild where we have abundant natural history information - ectomycorrhizal fungi - we show that greenhouse communities are dominated by ruderal taxa that are also common in the field after the fire, and that these ruderal fungi strongly alter spatial patterns in plant-soil feedback, enabling invasion and transformation of soils previously occupied by heterospecific plants, thus potentially acting as keystone mutualists.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Zeolitic-Imidazolate Framework Derived Intermetallic Nickel Zinc Carbide Material as a Selective Catalyst for CO 2 to CO Reduction at High Pressure

The conversion of CO 2 into CO is an important step in CO 2 utilization to achieve clean fuels and value-added chemicals. Herein, we explored the pyrolysis of zeolitic imidazolate framework-8 (ZIF-8) loaded with different amounts of Ni 2+ to obtain Ni-Zn carbide (Ni 3 ZnC) embedded in N-doped carbon. Ni is present in the intermetallic compound, while Zn excess remains on the N-doped carbon. The Ni 3 ZnC phase catalyzes the selective hydrogenation of CO 2 into CO via the reverse water gas shift reaction, reaching 100 % CO selectivity at ~30 % CO 2 conversion at 450 °C and atmosphere pressure (CO 2 :H 2 =1:4, GHSV=30000 mL g cat -1 h -1 ). The methanation reaction of CO 2 /CO, which is usually favored over Ni catalysts, is suppressed. The selectivity to CO at the expense of CH 4 is related to the stability of chemisorbed CO in the Ni 3 ZnC surface, which is lower compared to Ni surfaces. The Ni 3 ZnC@NC catalyst is selective towards CO over a wide range of conditions, including high pressure, that is usually required for the conversion of CO to hydrocarbons and alcohols via the Fisher-Tropsch synthesis (FTS) process. Contrarily, a classical Ni/SiO 2 catalyst prepared by impregnation produces CH 4 under high pressure.

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

Nanopinhole-Enabled, Hole-Selective Poly-Si/SioxNy Passivating Contacts on Textured c-Si for Si Solar Cells

The next-generation silicon photovoltaics will be based on passivating electron- and hole-selective contacts with both very low interface recombination and contact resistivities. While the emerging mainstream TOPCon technology has developed excellent electron-selective poly-Si/tunneling SiOx contacts, hole-selective contacts, especially on textured surfaces, have remained a significant challenge. This contribution introduces novel high-performance hole selective poly-Si contacts on pyramid-textured Si, enabled by electrochemically produced hole transport nanopinholes in a 10 nm oxynitride passivating dielectric stack capped by p+ poly-Si. The highly passivating oxynitride layer is produced via atomic intermixing of O and N atoms in the initial SiOx/SiNy layer stack upon thermal annealing. Carrier transport is governed by nanopinhole density and size are tuned by Ag nanoparticle electrodeposition and surface attachment chemistries. This results in passivating hole contact resistivities in the m..omega..-cm2 range, while preserving interface recombination current prefactor around 5 fA/cm2.

14 SOLAR ENERGY↗
DOE OSTI2019

Design, synthesis and biological evaluation of novel indone derivatives as selective ERβ modulators

To reduce the endometrial toxicity and improve the efficacy of current selective estrogen receptor modulators used in breast cancer treatment by enhancing ERβ selectivity, inspired by active resveratrol oligomer, a series of analogs (5a–f, 6a–b, 7a–d, 8a–d) were designed, synthesized and biologically evaluated. Among them, the chiral indone analog (2R,3R)-8a exhibited best antiproliferative activity against both breast cancer cell lines (MDA-MB-231 and MCF-7) and better safety profile on uterus than tamoxifen. Analog (2R,3R)-8a demonstrated good binding affinity and selectivity toward ERβ, which was further proved by both molecular docking and radiometric competitive binding assay. Other studies for (2R,3R)-8a also have been explored including cell cycle and apoptosis evaluation and in vitro metabolic stability studies. These results demonstrated that (2R,3R)-8a could be a promising lead compound for future exploration of selective ERβ anti-breast cancer agents.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Effect of Addition of Other Acids into Butyric Acid on Selective Leaching of Zinc from Basic Oxygen Steelmaking Filter Cake

The selective leaching of zinc over iron from basic oxygen steelmaking (BOS) filter cake was investigated using mixtures of butyric acid with acetic and/or propionic acid, HCl, or H{sub 2}SO{sub 4}. The main focus was to assess the effects of other acids on the zinc and iron leaching in butyric acid. The results show that slight reduction of zinc leaching and increase in iron leaching may take place with addition of acetic and propionic acids, causing a minor decrease in the selectivity of zinc leaching over iron. Intermittent addition of H{sub 2}SO{sub 4} and HCl was required to control the pH to be not less than that of pure butyric acid solution. Overall, an excellent selectivity can be maintained with the butyric acid–other acid mixtures. The results demonstrate the feasibility to use raw butyric acid without purification or waste butyric acid containing other impurity acids for leaching of zinc from the BOS filter cake to be recycled. Using high content of H{sub 2}SO{sub 4} in leaching is not recommended because it has a more detrimental effect on the selectivity of zinc leaching and may cause deposition of CaSO{sub 4} in the leaching residue which may increase the SO{sub 2} or CO{sub 2} emission in later high-temperature recycling processes.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Microstructure, Mechanical Properties and Residual Stress of Selective Laser Melted AlSi10Mg

AlSi10Mg processed by selective laser melting (SLM) is common in various industries because of its complex structure and high performance. The microstructure, residual stress and mechanical properties restrict its application, while they are affected by the scanning path type and preheating temperature. In this work, to investigate the properties of selective laser melted AlSi10Mg alloys and gain better performance results, the microstructure and mechanical tests are performed at several preheating temperatures based on the uniformity and chessboard scanning strategy. It is found that the selective laser melted AlSi10Mg parts fabricated in the chessboard scanning path have better mechanical properties than those fabricated in the uniformity scanning path. Furthermore, a higher preheating temperature can induce less residual stress due to the enhanced Al crystal faces. Finally, analyses of the microstructures, mechanical and residual stress provide a valuable suggestion that the combination of the range of preheating temperature and the scanning path can improve the performance of selective laser melted AlSi10Mg.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Home range and resource selection of Virginia opossums in the rural southeastern United States

The Virginia opossum (Didelphis virginiana) has a rapidly expanding distribution in North America, but many aspects of its ecology remain relatively understudied, particularly in rural areas of its core range. We collected GPS telemetry data from 93 opossums in a rural, non-agricultural landscape in South Carolina, USA (2018–2019) to examine factors influencing space use and resource selection. Estimated male home ranges (99% utilization distributions) were on average 50% larger than those of females (mean home range 115.9 ± 103.7 ha vs 76.7 ± 75.0 ha). The home range size decreased on average by 20% with each 20% increase in deciduous land cover but was not affected by season or other landscape factors. Core area sizes (65% utilization distributions) were not influenced by sex (mean core area size 29.1 ± 23.7 ha and 22.4 ha ± 13.8 for males and females, respectively) or season, but the core area size decreased by 14% with each 400 m increase in distance from a permanent water source. Resource selection by opossums primarily occurred at the landscape level. Both males and females generally selected for wetlands while avoiding pine forests and developed/open areas, likely the result of differences in resource availability and predation risk between habitats. Opossums also tended to select for linear features such as unpaved roads and edge habitat, which may facilitate movement across the landscape. Finally, the home ranges we documented are among the largest recorded for opossums in the USA, likely the result of the relatively low resource abundance throughout our study area due to comparatively minimal anthropogenic influence.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Model selection and parameter estimation in tumor growth models using approximate Bayesian computation-ABC

Cancer is one of the most fatal diseases in the world. Governments and researchers from various areas have continuously concentrated efforts to better understand the disease and propose diagnostic and treatment techniques. The use of mathematical models of tumor growth is of great importance for the development of such techniques. Due to the variety of models nowadays available in the literature, the problems of model selection and parameter estimation come into picture, aiming at suitably predicting the patient’s status of the disease. As the available data on dependent variables of existing models might not justify the use of common likelihood functions, approximate Bayesian computation (ABC) becomes a very attractive tool for model selection and model calibration (parameter estimation) in tumor growth models. In the present study, a Monte Carlo approximate Bayesian computation (ABC) algorithm is applied to select among competing models of tumor growth, with and without chemotherapy treatment. Simulated measurements are used in this work. The results obtained show that the algorithm correctly selects the model and estimates the parameters used to generate the simulated measurements.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Selective Kondo strong coupling in magnetic impurity flat-band lattices

The periodic Anderson impurity model on the Lieb lattice is studied by the slave-boson mean-field approximation in the strong interaction limit. The electron structure of conduction electrons on the Lieb lattice features both the band flatness and soft gap at low energy. With these features conduction electrons can form both the soft-gap and the molecular Kondo singlets with the magnetic impurities, and this leads to a competition between the soft-gap and the molecular Kondo effects in the lattice. We find a selective Kondo strong coupling, where at selected sites the magnetic impurities are strongly coupled to conduction electrons, and at the remaining sites they are decoupled from the lattice. The selective Kondo strong coupling occurs between the full local moment and the full strong coupling regimes, and it yields an effective lattice depletion. At low temperature the selection of the Kondo strong coupling is dominant at those lattice sites, where the local density of states of conduction electrons exhibits the flat-band feature, independently of the impurity parameters. Rich phase diagrams for different model parameters are obtained.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Orbital selectivity versus Pomeranchuk instability in the iron–chalcogenide superconductors: A two-loop renormalization group study

We perform a two-loop renormalization group (RG) analysis of a 2D effective multiband model, which is relevant for describing the low-energy properties of some iron–chalcogenide superconducting materials. Crucial ingredients in this analysis are the calculation of higher-order contributions in the RG scheme that go beyond the widely-used parquet approximation and the consequent inclusion of nontrivial self-energy effects of the model that yield an anisotropic renormalization of the quasiparticle weight in the system. The motivation of our work is the experimental discovery by Sprau et al. (2017) that orbitally-selective renormalization of the quasiparticle weight in the Hund’s metal phase at moderate temperatures underpins the highly unusual gap in the superconducting phase of the FeSe compound at lower temperatures. One prediction we arrive here is that the underlying origin of nematicity in these systems may indeed come from orbital-selectivity, instead of a Pomeranchuk instability in the d{sub ±} channel. This orbital selectivity is driven by the presence of stripe-type antiferromagnetic fluctuations in the model. Therefore, we argue that the present RG results may provide a scenario from a weak-to-moderate coupling perspective, in which the role of orbital selectivity to describe the physical properties of some iron–chalcogenide superconductors is emphasized.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

The role of catalyst acidity and microstructure on light olefin selectivity in polyethylene deconstruction in short contact time pulse Joule-heated reactors

The growing volume of plastics waste, compounded with a low recycling rate, has led to an alarming amount of plastics ending up in landfills or being incinerated. While pyrolysis offers a route for plastic waste deconstruction, its product distribution is often broad and poorly controlled due to unselective radical chemistry at high temperatures. We recently demonstrated that rapid pulse Joule-heated catalytic cracking over HZSM-5, combined with small fractions of steam, can achieve high selectivity (>80 %) toward C 2 -C 4 olefins, while significantly reducing coking compared to continuous Joule heating. Here, we investigate how acid catalyst properties, such as silica/alumina ratio, zeolite topology, and catalyst porosity, influence light olefin selectivity during polyethylene deconstruction via rapid pulse Joule heating. We demonstrate that silica-to-alumina ratios of ∼30 yield high light olefin selectivity, and small-pore zeolites favor light olefins at the expense of increased coke formation. To mitigate coking, we synthesize HZSM-5 nanosheets and hierarchical zeolites (MFI, FAU, and CHA). Furthermore, these catalysts achieve an ethylene selectivity of approximately 35 %, a twofold increase over prior catalytic pyrolysis. Additionally, co-feeding steam and incorporating hierarchical porosity reduce coke formation and enhance catalyst stability.

Catalytic cracking↗
DOE OSTI2026

Virtual refrigerant charge sensor for variable-speed heat pumps based on feature selection

The refrigerant charge level in heat pump systems significantly impacts their energy efficiency. Virtual refrigerant charge (VRC) sensing technology has been comprehensively investigated and well-established due to its lower cost compared to physical sensors. However, the previous VRC research often relied on expert judgment and physical reasoning for their variable selection, which can potentially select redundant (or highly correlated) or insignificant features, and it is also primarily focused on single-speed systems. To address these challenges, this study proposes a VRC algorithm for variable-speed heat pumps that selects features through a rigorous feature selection method in combination with physical insights. We also propose a piecewise linear model structure segmented by subcooling temperature to accurately predict charge levels, particularly when subcooling temperatures are substantially low. The proposed algorithm was evaluated using experimental data of a residential R410A heat pump, and the performance was compared with two baseline VRC algorithms. The results are: (1) The proposed algorithm outperforms for the case with subcooling temperature less than 1 °C. (2) The proposed algorithm achieves a tested mean absolute percentage error (MAPE) of 4.23%, and improves the overall accuracy for cooling conditions by approximately 60%, compared with the two baseline algorithms. (3) The proposed algorithm uses two fewer features and improves the accuracy for undercharge cooling conditions by 68.0%, compared with baseline algorithm 2. These improvements enhance prediction accuracy and prevent overfitting, providing a more reliable refrigerant charge level prediction and helping improve the heat pump energy efficiency.

Liang, Chenjiyu↗
DOE OSTI2022

A facile approach for site-selective and large-area growth of MoS 2 through heterogeneous nucleation

Heterogeneous nucleation could be an effective approach to producing an array of transition metal dichalco-genides (TMDs) at controlled locations on a substrate. In this study, we prepared Pt mesa structures on the substrate to induce heterogeneous nucleation of MoS 2 during chemical vapor deposition (CVD) and investigated the adsorption of nuclei using Monte Carlo (MC) simulations. The MC simulations suggest that the site-selectivity of MoS 2 dramatically drops when the CVD growth time goes beyond the critical time at which nuclei fully cover the Pt mesas, and such critical time can be delayed when the size of Pt mesas increases. Our experimental observations on a clean array of MoS 2 successfully synthesized on 10 um-width square Pt mesas but not on 4 um -width square Pt mesas support the MC simulation. We further designed a simple method employing dummy substrates to increase the yield of the site-selective MoS 2 array. Computational fluid dynamics (CFD) simulation reveals that such dummy substrates restrict the precursor concentration and provide a confined channel for the precursors to react slowly, which benefits producing large-area and site-selective MoS 2 . Furthermore, compared with conventional CVD, the total coverage of site-selective MoS 2 has enlarged by seven times using dummy substrates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Evodiamine selectively targets cancer stem-like cells through the p53-p21-Rb pathway

In spite of the recent improvements, the resistance to chemotherapy/radiotherapy followed by relapse is the main hurdle for the successful treatment of breast cancer, a leading cause of death in women. A small population of breast cancer cells that have stem-like characteristics (cancer stem-like cells; CSLC) may contribute to this resistance and relapse. Here, we report on a component of a traditional Chinese medicine, evodiamine, which selectively targets CSLC of breast cancer cell lines MCF7 and MDAMB 231 at a concentration that does show a little or no cytotoxic effect on bulk cancer cells. While evodiamine caused the accumulation of bulk cancer cells at the G2/M phase, it did not hold CSLC in a specific cell cycle phase but instead, selectively killed CSLC. This was not due to the culture of CSLC in suspension or without FBS. A proteomic analysis and western blotting revealed that evodiamine changed the expression of cell cycle regulating molecules more efficiently in CSLC cells than in bulk cancer cells. Surprisingly, evodiamine selectively activated p53 and p21 and decreased inactive Rb, the master molecules in G1/S checkpoint. These data collectively suggest a novel mechanism involving CSLC-specific targeting by evodiamine and its possible use to the therapy of breast cancer. - Highlights: • Evodiamine selectively kills breast cancer stem like cells at G1 phase. • Evodiamine utilizes different mechanism of cell cycle modulation in CSLC and in bulk cancer cells. • Evodiamine activate the p53, p21 and Rb pathway.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Crystal structures and mutagenesis of PPP-family ser/thr protein phosphatases elucidate the selectivity of cantharidin and novel norcantharidin-based inhibitors of PP5C

Cantharidin is a natural toxin and an active constituent in a traditional Chinese medicine used to treat tumors. Cantharidin acts as a semi-selective inhibitor of PPP-family ser/thr protein phosphatases. Despite sharing a common catalytic mechanism and marked structural similarity with PP1C, PP2AC and PP5C, human PP4C was found to be insensitive to the inhibitory activity of cantharidin. To explore the molecular basis for this selectivity, in this work we synthesized and tested novel C5/C6-derivatives designed from quantum-based modeling of the interactions revealed in the co-crystal structures of PP5C in complex with cantharidin. Structure–activity relationship studies and analysis of high-resolution (1.25 Å) PP5C-inhibitor co-crystal structures reveal close contacts between the inhibitor bridgehead oxygen and both a catalytic metal ion and a non-catalytic phenylalanine residue, the latter of which is substituted by tryptophan in PP4C. Quantum chemistry calculations predicted that steric clashes with the bulkier tryptophan side chain in PP4C would force all cantharidin-based inhibitors into an unfavorable binding mode, disrupting the strong coordination of active site metal ions observed in the PP5C co-crystal structures, thereby rendering PP4C insensitive to the inhibitors. This prediction was confirmed by inhibition studies employing native human PP4C. Mutation of PP5C (F446W) and PP1C (F257W), to mimic the PP4C active site, resulted in markedly suppressed sensitivity to cantharidin. These observations provide insight into the structural basis for the natural selectivity of cantharidin and provide an avenue for PP4C deselection. The novel crystal structures also provide insight into interactions that provide increased selectivity of the C5/C6 modifications for PP5C versus other PPP-family phosphatases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Determination of L-AP4-bound human mGlu8 receptor amino terminal domain structure and the molecular basis for L-AP4’s group III mGlu receptor functional potency and selectivity

Here, L-2-Amino-4-phosphonobutyric acid (L-AP4) is a known potent and selective agonist for the Group III mGlu receptors. However, it does not show any selectivity among the individual group III mGlu subtypes. In order to understand the molecular basis for this group selectivity, we solved the first human mGlu8 amino terminal domain (ATD) crystal structures in complex with L-glu and L-AP4. In comparison with other published L-glu-bound mGlu ATD structures, we have observed L-glu binds in a significantly different manner in mGlu1. Furthermore, these new structures provided evidence that both the electronic and steric nature of the distal phosphate of L-AP4 contribute to its exquisite Group III functional agonist potency and selectivity.

Schkeryantz, Jeffery M.↗
DOE OSTI2022

Polybenzimidazole-derived carbon molecular sieve hollow fiber membranes with tailored oxygen selective transport

Polymer membrane carbonization is a promising strategy to obtain carbon molecular sieve (CMS) membrane materials with tailorable cavity size distributions for high gas selectivities beyond that attained from traditional polymer membrane materials. Despite their already demonstrated exceptional separation performance characteristics for several gas separation applications (e.g. CO 2 /CH 4 and H 2 /CO 2 ), further development of CMS membranes having high O 2 /N 2 perm-selectivity for energy-efficient high-purity O 2 production has proven challenging. Herein, we explore CMS hollow fiber membranes (HFMs) derived from highly rigid and tightly-packed polybenzimidazole (PBI) materials. Nearly defect-free PBI-derived CMS HFMs were fabricated and evaluated for O 2 /N 2 separation performance for the first time. The micro-structural and O 2 selective gas separation characteristics of PBI-CMS HFMs pyrolyzed at different pyrolysis conditions were intensively studied. With rigorous carbonization protocol optimization, we obtained highly O 2 permselective PBI-CMS HFMs having O 2 /N 2 selectivities approaching 14, enabling high purity O 2 production. The PBI-CMS HFM O 2 /N 2 separation performance dependence on operating conditions (e.g. temperature and feed pressure) are reported.

36 MATERIALS SCIENCE↗