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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored directly by analyzing electron charge densities that are experimentally obtained at high pressure. However, restricting the analysis to the featureless electron density does not reveal the chemical bonding nature and the existence of intermolecular interactions. This shortcoming can be resolved by the use of the DORI (density overlap region indicator) descriptor, which is capable of simultaneously detecting both covalent patterns and noncovalent interactions from electron density and its derivatives. Using the biscarbonyl[14]annulene crystal under pressure as an example, we demonstrate how DORI can be exploited on experimental electron densities to reveal and monitor changes in electronic structure patterns resulting from molecular compression. A novel approach based on a flood-fill-type algorithm is proposed for analyzing the topology of the DORI isosurface. This approach avoids the arbitrary selection of DORI isovalues and provides an intuitive way to assess how compression packing affects covalent bonding in organic solids.

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

Dori Tools v2.1.0

Dori Tools is a set of useful programs that support running a mid-range HPC cluster for BioInformatics workloads.

Rath, Georg [Lawrence Berkeley National Laboratory↗
DOE OSTI2022

Improving Traditional Registrational Trial End Points: Development and Application of a Desirability of Outcome Ranking End Point for Complicated Urinary Tract Infection Clinical Trials

Abstract Background Traditional end points used in registrational randomized, controlled trials (RCTs) often do not allow for complete interpretation of the full range of potential clinical outcomes. Desirability of outcome ranking (DOOR) is an approach to the design and analysis of clinical trials that incorporates benefits and risks of novel treatment strategies and provides a global assessment of patient experience. Methods Through a multidisciplinary committee of experts in infectious diseases, clinical trial design, drug regulation, and patient experience, we developed a DOOR end point for infectious disease syndromes and demonstrated how this could be applied to 3 registrational drug trials (ZEUS, APEKS-cUTI, and DORI-05) for complicated urinary tract infections (cUTIs). ZEUS compared fosfomycin to piperacillin/tazobactam, APEKS-cUTI compared cefiderocol to imipenem, and DORI-05 compared doripenem to levofloxacin. Using DOOR, we estimated the probability of a more desirable outcome with each investigational antibacterial drug. Results In each RCT, the DOOR distribution was similar and the probability that a patient in the investigational arm would have a more desirable outcome than a patient in the control arm had a 95% confidence interval containing 50%, indicating no significant difference between treatment arms. DOOR facilitated improved understanding of potential trade-offs between clinical efficacy and safety. Partial credit and subgroup analyses also highlight unique attributes of DOOR. Conclusions DOOR can effectively be used in registrational cUTI trials. The DOOR end point presented here can be adapted for other infectious disease syndromes and prospectively incorporated into future clinical trials.

Immunology↗
DOE OSTI2024

Loss-cone stabilization in rotating mirrors: thresholds and thermodynamics

In the limit of sufficiently fast rotation, rotating mirror traps are known to be stable against the loss-cone modes associated with conventional (non-rotating) mirrors. This paper calculates how quickly a mirror configuration must rotate in order for several of these modes to be stabilized (in particular, the high-frequency convective loss cone, drift cyclotron loss cone and Dory–Guest–Harris modes). Commonalities in the stabilization conditions for these modes then motivate a modified formulation of the Gardner free energy and diffusively accessible free energy to be used for systems in which the important modes have wavevectors that are orthogonal or nearly orthogonal to the magnetic field, as well as a modification to include the effects of a loss region in phase space.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Techno-Economic Renewable Energy Potential on Tribal Lands

Renewable energy technologies provide opportunities for diversification, energy independence, environmental sustainability, and new revenue streams for Native American Indian tribes and Alaska Native villages. Many of these lands are in areas with that have abundant renewable energy, such as wind, solar, and biomass. This study estimates the technical and economic potential for renewable energy development on tribal lands. It aims to support tribes in decision-making as they evaluate technologies, potential scales of development, and economic viability. The resources analyzed here include wind, solar photovoltaics (PV) and concentrating solar power (CSP), woody biomass, biogas, geothermal, and hydropower. The study provides updated information to a previous renewable energy technical potential analysis on tribal lands, Geospatial Analysis of Renewable Energy Technical Potential on Tribal Lands (Doris et al. 2013). It includes current information, refined data, additional locations (in Alaska, for distributed generation only), and an expanded scope expansion that includes an economic evaluation of the renewable energy potential.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Addressing Regulatory Challenges to Tribal Solar Deployment: Key Findings

Tribal land in the United States represents approximately 2% of the country's total landmass and holds more than 5% of solar photovoltaic potential (Doris, Lopez, and Beckley 2013). This resource is largely untapped. Many Tribes note that regulatory challenges often are roadblocks to taking advantage of solar potential. This report serves as a summary of a larger project, Addressing Regulatory Challenges to Tribal Solar Deployment. The project seeks to unlock some of this potential by bringing Tribal, regulatory, utility, and other stakeholders together to articulate key barriers to Tribal solar adoption and develop replicable solutions. By increasing institutional capacity and developing frameworks, trainings, and a technical document repository for regulatory bodies, utilities, and Tribes, this project can help expand an emerging market.

14 SOLAR ENERGY↗
DOE OSTI2023

Addressing Regulatory Challenges to Tribal Solar Deployment (Abbreviated Final Technical Report)

Tribal land in the United States represents approximately 2% of the country’s total landmass and holds more than 5% of the solar photovoltaic potential (Doris, Lopez, and Beckley 2013). Though many Tribes have explored options to install solar photovoltaic (PV) generation capacity on their land, regulatory hurdles have often prevented them from doing so. The National Renewable Energy Laboratory (NREL) and the Midwest Tribal Energy Resources Association (MTERA) partnered on this 3-year project, Addressing Regulatory Challenges to Tribal Solar Deployment. The project sought to unlock Tribal solar potential by bringing together Tribal, regulatory, utility, and other stakeholders to articulate key barriers to Tribal solar PV adoption and develop replicable solutions.

14 SOLAR ENERGY↗
DOE OSTI2024

Potential Adoption and Benefits of Co-Optimized Multimode Engines and Fuels for U.S. Light-Duty Vehicles

Exploring a diverse portfolio of technologies for decarbonization is crucial to understanding the potential impacts of different technological solutions and their associated environmental implications. Using high-octane, high-sensitivity biofuel blends in co-optimized multimode engines can increase engine efficiency and reduce vehicle emissions. Here, the multimode engine research focuses on the benefits of light-duty vehicle engines, which can operate in multiple modes depending on the vehicle's load. Low-temperature combustion can improve efficiency and reduce emissions (such as those from oxides of nitrogen and particulate matter) during low-load operation, while spark ignition performance is maintained in high-load operation. These advanced engines can be optimized to run on blends of biobased fuels. This analysis models scenarios for potential market adoption of co-optimized multimode vehicles fueled by three different bioblendstocks: ethanol, isopropanol, and isobutanol. An integrated modeling approach is used to forecast the energy and environmental impacts of the deployment of co-optimized multimode vehicles and fuels in the light-duty sector over the 2020-to-2050 time horizon. The multidisciplinary approach combines vehicle sales modeling, system dynamics modeling of the biorefining industry, and life cycle assessment to estimate the emissions and energy benefits. The models consider market forces such as consumer preferences for vehicle attributes, biofuel supply and demand dynamics subject to biorefinery capacity build-out and bioresource constraints, and forecasted changes to the U.S. bulk energy system over time. Market adoption of co-optimized vehicles is evaluated across a wide parameter space for incremental vehicle cost and engine efficiency improvement. This analysis reveals that the deployment of co-optimized multimode fuels and vehicles results in up to a 5% reduction in annual sector-wide life cycle greenhouse gas (GHG) emissions by 2050, relative to a business-as-usual scenario, but is also indicates environmental trade-offs, such as higher life cycle water-use. Emission benefits could potentially increase beyond 2050, as the new technologies penetrate the market and gain a foothold. Results also show that, under certain circumstances, vehicles with engines co-optimized for use with high-octane, high-sensitivity biofuel blends can be cost-competitive with conventional gasoline, while reducing GHG emissions. Our modeling results indicate that co-optimized multimode fuels and engines can be strategically leveraged in tandem with electrification to decarbonize the light-duty sector. Co-optimized vehicles could play a role in the early years of the time horizon, while electric vehicles (EVs) could become more competitive in the later years, highlighting the complementary benefits of these technologies for GHG reductions.

Oke, Doris↗
DOE OSTI2024

Stress-regulated Arabidopsis GAT2 is a low affinity γ-aminobutyric acid transporter

Abstract The four-carbon non-proteinogenic amino acid γ-aminobutyric acid (GABA) accumulates to high levels in plants in response to various abiotic and biotic stress stimuli, and plays a role in C:N balance, signaling, and as a transport regulator. Expression in Xenopus oocytes and voltage-clamping allowed the characterization of Arabidopsis GAT2 (At5g41800) as a low affinity GABA transporter with a K0.5GABA ~8 mM. l-Alanine and butylamine represented additional substrates. GABA-induced currents were strongly dependent on the membrane potential, reaching the highest affinity and highest transport rates at strongly negative membrane potentials. Mutation of Ser17, previously reported to be phosphorylated in planta, did not result in altered affinity. In a short-term stress experiment, AtGAT2 mRNA levels were up-regulated at low water potential and under osmotic stress (polyethylene glycol and mannitol). Furthermore, AtGAT2 promoter activity was detected in vascular tissues, maturating pollen, and the phloem unloading region of young seeds. Even though this suggested a role for AtGAT2 in long-distance transport and loading of sink organs, under the conditions tested neither AtGAT2-overexpressing plants, atgat2 or atgat1 T-DNA insertion lines, nor atgat1 atgat2 doubleknockout mutants differed from wild-type plants in growth on GABA, amino acid levels, or resistance to salt and osmotic stress.

Plant Sciences↗
DOE OSTI2020

Towards scalable dataframe systems

Dataframes are a popular abstraction to represent, prepare, and analyze data. Despite the remarkable success of dataframe libraries in R and Python, dataframes face performance issues even on moderately large datasets. Moreover, there is significant ambiguity regarding dataframe semantics. In this paper we lay out a vision and roadmap for scalable dataframe systems. To demonstrate the potential in this area, we report on our experience building Modin, a scaled-up implementation of the most widely-used and complex dataframe API today, Python's pandas. With pandas as a reference, we propose a simple data model and algebra for dataframes to ground discussion in the field. Given this foundation, we lay out an agenda of open research opportunities where the distinct features of dataframes will require extending the state of the art in many dimensions of data management. We discuss the implications of signature dataframe features including flexible schemas, ordering, row/column equivalence, and data/metadata fluidity, as well as the piecemeal, trial-and-error-based approach to interacting with dataframes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Assessment of antimicrobial activity of melittin encapsulated in bicontinuous microemulsions prepared using renewable oils

Abstract The objective of this study is to demonstrate that melittin, a well‐studied antimicrobial peptide (AMP), can be solubilized in an active form in bicontinuous microemulsions (BMEs) that employ biocompatible oils. The systems investigated consisted of Winsor‐III and ‐IV BME phases composed of Water/Aerosol‐OT (AOT)/Polysorbate 85/isopropyl myristate and a Winsor‐IV BME employing Polysorbate 80 and limonene. We found that melittin resided in an α‐helix‐rich configuration and was in an apolar environment for the AOT/Polysorbate 85 Winsor‐III system, suggesting that melittin interacted with the surfactant monolayer and was in an active conformation. An apolar environment was also detected for melittin in the two Winsor‐IV systems, but to a lesser extent than the Winsor‐III system. Small‐angle X‐ray scattering analysis indicated that melittin at a concentration of 1.0 g/L aq in the aqueous subphase of the Winsor‐IV systems led to the greatest impact on the BME structure (e.g., decrease of quasi‐periodic repeat distance and correlation length and induction of interfacial fluidity). The antimicrobial activity of the Polysorbate 80 Winsor‐IV system was evaluated against several bacteria prominent in chronic wounds and surgical site infections (SSIs). Melittin‐free BMEs inhibited the growth of all tested bacteria due to its oil, limonene, while the inclusion of 1.0 g/L aq of melittin in the BMEs enhanced the activity against several bacteria. A further increase of melittin concentration in the BMEs had no further enhancement. These results demonstrate the potential utility of BMEs as a delivery platform for AMPs and other hydrophilic and lipophilic drugs to inhibit antibiotic‐resistant microorganisms in chronic wounds and SSIs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Gramicidin and chlorhexidine encapsulated in bicontinuous microemulsions: Antimicrobial activity performance and their impact on self‐assembly

The utility of bicontinuous microemulsions (BMEs) as carriers of the antimicrobial peptide (AMP) gramicidin D and antiseptic chlorhexidine was investigated for possible topical delivery to chronic wounds. The two water-insoluble solutes dissolved in pre-formed one-phase BMEs of Water/Polysorbate 80/Limonene/Ethanol/Glycerol and Water/Aerosol-OT (AOT)/Polysorbate 85/Isopropyl Myristate and an AOT/Polysorbate 85 Winsor-III system, achieving gramicidin and chlorhexidine concentrations of 1.0 wt% and 0.5% individually and 0.5% and 0.3% in mixtures at 22°C, respectively. Small-angle neutron scattering measurements demonstrated that both solutes decreased surfactant interfacial activity and increased interfacial fluidity for the Polysorbate 80 system. For the AOT/Polysorbate 85 systems, ellipsoidal aggregates consisting of gramicidin and likely adsorbed surfactant and oil formed, while chlorhexidine enhanced the surface activity of surfactants. According to bioassays performed on artificial skin, the incorporation of melittin, gramicidin, and chlorhexidine in general enhanced the bioactivity of Polysorbate 80 BMEs for 24 h treatment against relevant antibiotic-resistant bacteria found on skin relative to controls. Yet, BME treatments were less effective than aqueous melittin control, in contrast to well diffusion bioassays performed previously. The results reflect the strong impact of AMPs and antiseptics on BME structure and dynamics and the complexity of formulating BMEs for optimal antimicrobial activity.

antimicrobial peptides↗
DOE OSTI2019

Nanodiamond Integration with Photonic Devices

In this study, the progress in integration of nanodiamond with photonic devices is analyzed in the light of quantum optical applications. Nanodiamonds host a variety of optically active defects, called color centers, which provide rich ground for photonic engineering. Theoretical introduction describing light and matter interaction between optical modes and a quantum emitter is presented, including the role of the Debye–Waller factor typical of color center emission. The synthesis of diamond nanoparticles is discussed in an overview of methods leading to experimentally realized hybrid platforms of nanodiamond with gallium phosphide, silicon dioxide, and silicon carbide. The trade-offs in the substrate index of refraction values are reviewed in the context of the achieved strength of light and matter interaction. Thereby, the recent results on the growth of color center-rich nanodiamond on prefabricated silicon carbide microdisk resonators are presented. Lastly, these hybrid devices achieve up to fivefold enhancement of the diamond color-center light emission and can be employed in integrated quantum photonics.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Altersbestimmung an thermalen Tiefenwässern im Oberjura des Molassebeckens mittels Krypton-Isotopen

81 Kr (half-life 229,000 years) is an ideal tracer for old groundwater. The Upper Jurassic rock in the deep Molasse Basin is an outstanding geothermal groundwater reservoir (with temperatures up to 140 °C). However, due to the complex groundwater evolution (ion and isotope exchange, gas flux, etc.), comprehensive hydrogeological studies completed to date, including 14 C–DIC and He isotopes, could not resolve the recharge dynamics and residence times. Nine geothermal wells were therefore sampled for 81 Kr/ 85 Kr employing the laser-based atom trap tracer analysis technique (ATTA). In the western and central basin, the results reveal predominant groundwater recharge during the last glacial period with one sample influenced by infiltration during the earlier glacial period. Recharge signatures and 81 Kr-model-ages fit very well to subglacial recharge with cross-formational flow through the sedimentary cover (600 to >3000 m deep). In the eastern basin, the results point to the Cromerian complex, indicating a slower flow system with less influence from recharge during glacial periods.

54 ENVIRONMENTAL SCIENCES↗