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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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Non-adiabatic quantum interference and complex formation in ultracold collisions of Rb with KRb

Ultracold elastic collisions of 87 Rb with 40 K 87 Rb in its ground vibrational and rotational state are investigated using a first principles based theoretical methodology. Full-dimensional ab initio computed potential energy surfaces are reported that include the two lowest-lying electronic states, their conical intersection, non-adiabatic couplings and an accurate long-range behavior. A numerically exact time-independent quantum dynamics method in hyperspherical coordinates is used to compute the elastic scattering cross sections, rate coefficients and collision lifetime spectrum. The quantum scattering calculations include all degrees of freedom and treat both electronic states and their non-adiabatic couplings using a two-state diabatic representation. The theoretically computed elastic rate coefficient is in good agreement with the recently reported experimental value. Significant non-adiabatic quantum interference effects are shown to originate from the unique properties of ultracold collisions and the geometric phase associated with the conical intersection. A high-resolution collision energy grid is used to investigate the origin of the experimentally reported long-lived 3-body collision complexes.

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

A Theory of Ultrafast Charge Transfer Relaxation with Non-Innocent Solvent Molecules

In this work we revisit the photodynamics of tetracyanoethylene-hexamethylbenzene (TCNE- HMB), the molecular complex studied by Hochstrasser et al. [J. Chem. Phys. 100, 4797–4810, 1994] that has long challenged the applicability of Marcus’s theory of elec- tron transfer for predicting photochemical reactions. Using a novel black-box electronic structure algorithm (time-dependent density functional theory with one double, TD- DFT-1D) to efficiently run molecular dynamics that can treat charge recombination, we run ab initio surface hopping molecular dynamics and confirm that, for a polar solvent, charge recombination rates can be incredibly fast (indeed faster than the sol- vent relaxation time); for non-polar solvents, the rate is much slower. We demonstrate that, although Marcus theory cannot be directly applied, these nonequilibrium (and sometimes incredibly fast) photoexcited dynamics can be effectively explained within a two-state model without any evidence of a transition through a conical intersection. Most importantly, for this paradigmatic model system, we are able to identify two nuclear coordinates of interest (rather than the single coordinate predicted by Marcus or a full set of internal quantum modes studied by Bixon and Jortner): the solvent relaxation in the first shell (that strongly modulates the energies of the charge trans- fer state and differentiates time scales for relaxation) and a nuclear displacement in the TCNE-HMB complex arising from a handful of vibrations that induces non-Born Oppenheimer motion and eventually facilitates an abrupt electronic transition to the ground state. Altogether, these findings suggest a tractable generalization of Marcus theory for future simulations of photochemistry with non-innocent solvent environ- ments in the spirit of a Hamiltonian suggested by Stuchebrukhov (J. Chem. Phys. 107, 3821, 1997).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Assessment and Commissioning of Electrical Substation Grid Testbed with a Real-Time Simulator and Protective Relays/Power Meters in the Loop

Electrical utility substations are wired with intelligent electronic devices (IEDs), such as protective relays, power meters, and communication switches. Substation engineers commission these IEDs to assess the appropriate measurements for monitoring, control, power system protection, and communication applications. Like real electrical utility substations, complex electrical substation grid testbeds (ESGTs) need to be assessed for measuring current and voltage signals in monitoring, power system protection, control (synchro check), and communication applications that are limited by small measurement percentage errors. In the process of setting an ESGT with real-time simulators and IEDs in the loop, protective relays, power meters, and communication devices must be commissioned before running experiments. In this study, an ESGT with IEDs and distributed ledger technology was developed. The ESGT with a real-time simulator and IEDs in the loop was satisfactorily assessed and commissioned. The commissioning and problem-solving tasks of the testbed are described to define a method with flowcharts to assess possible trouble-shooting in ESGTs. This method was based on comparing the simulations versus IED measurements for the phase current and voltage magnitudes, three-phase phasor diagrams, breaker states, protective relay times with selectivity coordination at electrical faults, communication data points, and time-stamp sources.

Piesciorovsky, Emilio↗
DOE OSTI2021

Pincers with diverse donors and their interconversion: application to Ni(II)

Abstract A pincer ligand composed of a pyridine with ortho positions substituted by a bulky phosphine arm and a pyrazole arm (PNNH) is installed on nickel(II) to yield the diamagnetic planar complex [(PNNH)NiCl]Cl. The chloride anion can be replaced by BPh 4 − by a metathesis. The acidic pyrazole proton can be removed with LiN(SiMe 3 ) 2 to yield the square planar neutral molecule (PNN − )NiCl. The coordinated chloride can be metathetically replaced by azide to yield diamagnetic (PNN − )Ni(N 3 ). To evaluate changing the phosphine donor for a phosphine sulfide, the corresponding pincer ligand SPNNH was synthesized and installed on NiBr 2 . The reduced steric bulk from the more distant phosphorous keeps both halides coordinated in the paramagnetic molecular species (SPNNH)NiBr 2 . Several attempts to dehydrobrominate this species result in synthesis and characterization of two unexpected products. One effort revealed that the electrophilic character of P(V) leaves the phosphorus atom in (SPNNH)NiBr 2 vulnerable to nucleophilic attack, resulting in a P/C cleavage product which was characterized.

Cabelof, Alyssa C.↗
DOE OSTI2019

Inclusion complexes formed in lanthanide—amino acid—β-cyclodextrin systems

Interactions in lanthanide—amino acid—β-cyclodextrin systems (amino acid = tryptophan, phenylalanine; lanthanide = Eu{sup 3}+, Pr{sup 3}+) were studied in aqueous solution. An analysis of the chemical shifts observed in the {sup 1}H NMR spectra, as well as the ROESY data suggest the possibility for amino acid—lanthanide ion complexes encapsulated in the β-cyclodextrin cavity to form in solution. According to ROESY data, the indole ring of tryptophan and the phenyl group of phenylalanine enter the β-CD cavity from the wide rim side. Coordination with the metal ion occurs through the amino acid carboxyl group.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

H/D exchange mass spectrometry and statistical coupling analysis reveal a role for allostery in a ferredoxin-dependent bifurcating transhydrogenase catalytic cycle

Recent investigations into ferredoxin-dependent transhydrogenases, a class of enzymes responsible for electron transport, have highlighted the biological importance of flavin-based electron bifurcation (FBEB). FBEB generates biomolecules with very low reduction potential by coupling the oxidation of an electron donor with intermediate potential to the reduction of high and low potential molecules. Bifurcating systems can generate biomolecules with very low reduction potentials, such as reduced ferredoxin (Fd), from species such as NADPH. Metabolic systems that use bifurcation are more efficient and confer a competitive advantage for the organisms that harbor them. Structural models are now available for two NADH-dependent ferredoxin-NADP + oxidoreductase (Nfn) complexes. These models, together with spectroscopic studies, have provided considerable insight into the catalytic process of FBEB. However, much about the mechanism and regulation of these multi-subunit proteins remains unclear. Using hydrogen/deuterium exchange mass spectrometry (HDX-MS) and statistical coupling analysis (SCA), we identified in this work specific pathways of communication within the model FBEB system, Nfn from Pyrococus furiosus , under conditions at each step of the catalytic cycle. HDX-MS revealed evidence for allosteric coupling across protein subunits upon nucleotide and ferredoxin binding. SCA uncovered a network of co-evolving residues that can provide connectivity across the complex. Together, the HDX-MS and SCA data show that protein allostery occurs across the ensemble of iron-sulfur cofactors and ligand binding sites using specific pathways that connect domains allowing them to function as dynamically coordinated units.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Molecular-level solvation and selectivity behavior of Na + , K + , and Li + within glycerol-derived solvents

Ether-based acyclic solvents have a tendency to confine positively charged atoms, forming structures called podands. Due to the stability of these structures, podands have been identified as promising candidates for several different electrochemical applications. In this work, we use molecular dynamics simulations to investigate the solvation and selectivity of Na + , K + , and Li + by different glycerol-derived solvents. The structural properties suggest that the solvent-cation association is stable over a very wide temperature range. Further, a strong correlation is observed between the more electronegative oxygen sites and preferential interaction with the cations, which suggests that the electrostatic oxygen-ion interactions dominate the coordination between these species. Significantly more intense interactions are observed between the solvents and Li + , versus Na + or K + . These molecular-level thermodynamic insights provide fundamental support for further exploring the performance of glycerol-derived podand complexes in Li + capture applications and/or electrolyte formulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Quantification of Ni–N–O Bond Angles and NO Activation by X-ray Emission Spectroscopy

Here, a series of β-diketiminate Ni–NO complexes with a range of NO binding modes and oxidation states were studied by X-ray emission spectroscopy (XES). The results demonstrate that XES can directly probe and distinguish end-on vs side-on NO coordination modes as well as one-electron NO reduction. Density functional theory (DFT) calculations show that the transition from the NO 2s2s σ* orbital has higher intensity for end-on NO coordination than for side-on NO coordination, whereas the 2s2s σ orbital has lower intensity. XES calculations in which the Ni–N–O bond angle was fixed over the range from 80° to 176° suggest that differences in NO coordination angles of ~10° could be experimentally distinguished. Calculations of Cu nitrite reductase (NiR) demonstrate the utility of XES for characterizing NO intermediates in metalloenzymes. This work shows the capability of XES to distinguish NO coordination modes and oxidation states at Ni and highlights applications in quantifying small molecule activation in enzymes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Granal thylakoid structure and function: explaining an enduring mystery of higher plants

Summary In higher plants, photosystems II and I are found in grana stacks and unstacked stroma lamellae, respectively. To connect them, electron carriers negotiate tortuous multi‐media paths and are subject to macromolecular blocking. Why does evolution select an apparently unnecessary, inefficient bipartition? Here we systematically explain this perplexing phenomenon. We propose that grana stacks, acting like bellows in accordions, increase the degree of ultrastructural control on photosynthesis through thylakoid swelling/shrinking induced by osmotic water fluxes. This control coordinates with variations in stomatal conductance and the turgor of guard cells, which act like an accordion's air button. Thylakoid ultrastructural dynamics regulate macromolecular blocking/collision probability, direct diffusional pathlengths, division of function of Cytochrome b 6 f complex between linear and cyclic electron transport, luminal pH via osmotic water fluxes, and the separation of pH dynamics between granal and lamellar lumens in response to environmental variations. With the two functionally asymmetrical photosystems located distantly from each other, the ultrastructural control, nonphotochemical quenching, and carbon‐reaction feedbacks maximally cooperate to balance electron transport with gas exchange, provide homeostasis in fluctuating light environments, and protect photosystems in drought. Grana stacks represent a dry/high irradiance adaptation of photosynthetic machinery to improve fitness in challenging land environments. Our theory unifies many well‐known but seemingly unconnected phenomena of thylakoid structure and function in higher plants.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Rapid insertion of bismuth radioactive isotopes into texaphyrin in aqueous media

Radioisotopes 213 Bi and 207 Bi were successfully inserted into a water-soluble and tumor-targeting texaphyrin ligand. The reaction with 207 Bi(OAc) 3 proceeds in about 15 min in aqueous media without the use of any organic base. The Bi(III) texaphyrin complex formed (3) is stable in aqueous media even in the presence of an excess of competitive chelators (EDTA or citric acid), as well as in human blood plasma. Finally, these results validate texaphyrins as potential candidates for coordinating bismuth radionuclides and set the stage for their use in targeted alpha therapy (TAT).

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2018

Requirements for a global data infrastructure in support of CMIP6

The World Climate Research Programme (WCRP)'s Working Group on Climate Modelling (WGCM) Infrastructure Panel (WIP) was formed in 2014 in response to the explosive growth in size and complexity of Coupled Model Intercomparison Projects (CMIPs) between CMIP3 (2005–2006) and CMIP5 (2011–2012). This article presents the WIP recommendations for the global data infrastructure needed to support CMIP design, future growth, and evolution. Developed in close coordination with those who build and run the existing infrastructure (the Earth System Grid Federation; ESGF), the recommendations are based on several principles beginning with the need to separate requirements, implementation, and operations. Other important principles include the consideration of the diversity of community needs around data – a data ecosystem – the importance of provenance, the need for automation, and the obligation to measure costs and benefits. This paper concentrates on requirements, recognizing the diversity of communities involved (modelers, analysts, software developers, and downstream users). Such requirements include the need for scientific reproducibility and accountability alongside the need to record and track data usage. One key element is to generate a dataset-centric rather than system-centric focus, with an aim to making the infrastructure less prone to systemic failure. With these overarching principles and requirements, the WIP has produced a set of position papers, which are summarized in the latter pages of this document. They provide specifications for managing and delivering model output, including strategies for replication and versioning, licensing, data quality assurance, citation, long-term archiving, and dataset tracking. They also describe a new and more formal approach for specifying what data, and associated metadata, should be saved, which enables future data volumes to be estimated, particularly for well-defined projects such as CMIP6. The paper concludes with a future facing consideration of the global data infrastructure evolution that follows from the blurring of boundaries between climate and weather, and the changing nature of published scientific results in the digital age.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1972

A comparison of CMG steering laws for High Energy Astronomy Observatories (HEAOs)

A comparison of six selected control moment gyro steering laws for use on the HEAO spacecraft is reported. Basic equations are developed to project the momentum and torque of four skewed, single gimbal CMGs into vehicle coordinates. In response to the spacecraft attitude error signal, six algorithms are derived for controlling the CMG gimbal movements. HEAO performance data are obtained using each steering law and compared on the basis of such factors as accuracy, complexity, singularities, gyro hang-up and failure adaption. Moreover, each law is simulated with and without a magnetic momentum management system. The performance of any steering law is enhanced by the magnetic system. Without magnetics, the gimbal angles get large and there are significant differences in steering law performances due to cross coupling and nonlinearities. The performance of the pseudo inverse law is recommended for HEAO.

Davis, B. G.↗
NASA NTRS1991

A Markov model reduction technique for fault tolerant processor reliability analysis

A fault tolerant processor (FTP) plays a key role in many high performance, safety-critical control system applications. Realistic modeling of an FTP is crucial to gaining a high degree of confidence in the reliability and safety analysis of such a system. While fidelity is clearly a major consideration, a practical model must also be kept to a moderate size to allow its incorporation into the overall system model. This paper presents a systematic reduction technique that starts from a complex, detailed model of a triple, redundant FTP and produces a low order approximation of very high accuracy. The existence of two distinct time scales represents the key to the success of the technique. No eigenvalue solution or coordinate transformation are needed. The reduced model captures all the important features of the detailed model, is amenable to an analytical solution and provides insight into the reconfiguration behavior of an FTP.

Schor, Andrei L.↗
NASA NTRS1996

Test report: Low cost access and efficient use of TDRSS

In order to develop new ways to increase the number of users taking advantage of NASA's Space Network for space-to-ground communications links, researchers at New Mexico State University (NMSU) developed a technique for using non-gimballed antennas for accessing a Tracking and Data Relay Satellite (TDRS) within the Space Network (SN). This concept would allow spin-stabilized satellites to access one of the TDRS spacecraft in the SN constellation as the user satellite sweeps past the TDRS position as the satellite approaches either its ascending or descending node if this node is relatively close to the TDRS subsatellite point. ne research team from NMSU developing this concept proposed to NASA the use of the Extreme Ultra Violet Explorer (EUVE) to test this concept on orbit. EUVE differs from the desired satellite configuration in that EUVE has a relatively high-gain parabolic antenna and, most importantly, EUVE has an inertially-stabilized attitude control system while the concept to be tested was for a spin-stabilized satellite. We believed that these limitations would not affect the basic proof-of-concept test we were trying to achieve. With the approval and coordination of NASA, a total of six satellite passes through the West TDRS were requested and the necessary equipment configured for data collection at the Second TDRS Ground Terminal (STGT), also known as Danzante, at the White Sands Complex.

Horan, S.↗
NASA NTRS1999

Propellant Densification for Launch Vehicles: Simulation and Testing 1999

One of the many key technologies required to make single-stage to orbit an actuality, the technology of sub-cooling cryogenic propellants below their normal saturation temperatures and thereby making them more dense, is unquestionably on its way towards full and practical realization. The technology of Propellant Densification has been the subject of an extensive research and development program overseen by Lockheed Martin Michoud Space Systems and NASA Glenn Research Center over the past several years. This paper presents a status report of this research and development. Specifically examined within this paper is the status of the current and continuing efforts on the mathematical simulation of the in-tank propellant densification process currently baselined for the Lockheed Martin VentureStar Reusable Launch Vehicle (RLV). Keys to this modeling effort are an understanding and quantification of the effects of thermal stratification and the ability to capture the complex and unique multiple section tank geometries being proposed for future launch vehicles. A simulation that properly captures these phenomena has been developed by Lockheed Martin. Also discussed is the significant test program that has been undertaken in coordination with NASA Glenn Research Center. In this testing, the liquid hydrogen recirculation and densification process was simulated and the thermal stratification of the densified propellant was recorded throughout the tank. This testing marks the first time that such a process has been carried out within a multiple-lobe, flight-similar tank. The results from this testing have gone a long way towards grounding the mathematical models and towards demonstrating the readiness of the technology for near-term use. A further and even more ambitious test program examining the production and utilization of densified propellants is being planned for late-autumn 1999. An overview of these plans is presented.

Knowles, Timothy E.↗
NASA NTRS2012

Development of Waypoint Planning Tool in Response to NASA Field Campaign Challenges

Airborne real time observations are a major component of NASA 's Earth Science research and satellite ground validation studies. Multiple aircraft are involved in most NASA field campaigns. The coordination of the aircraft with satellite overpasses, other airplanes and the constantly evolving, dynamic weather conditions often determines the success of the campaign. Planning a research aircraft mission within the context of meeting the science objectives is a complex task because it requires real time situational awareness of the weather conditions that affect the aircraft track. A flight planning tools is needed to provide situational awareness information to the mission scientists, and help them plan and modify the flight tracks. Scientists at the University of Alabama ]Huntsville and the NASA Marshall Space Flight Center developed the Waypoint Planning Tool, an interactive software tool that enables scientists to develop their own flight plans (also known as waypoints) with point -and-click mouse capabilities on a digital map filled with real time raster and vector data. The development of this Waypoint Planning Tool demonstrates the significance of mission support in responding to the challenges presented during NASA field campaigns. Analysis during and after each campaign helped identify both issues and new requirements, and initiated the next wave of development. Currently the Waypoint Planning Tool has gone through three rounds of development and analysis processes. The development of this waypoint tool is directly affected by the technology advances on GIS/Mapping technologies. From the standalone Google Earth application and simple KML functionalities, to Google Earth Plugin on web platform, and to the rising open source GIS tools with New Java Script frameworks, the Waypoint Planning Tool has entered its third phase of technology advancement. Adapting new technologies for the Waypoint Planning Tool ensures its success in helping scientist reach their mission objectives.

He, Matt↗
DOE OSTI2018

Innovation in Contracting Strategy for a Master Services Agreement for Remediation of Low Level Radioactive Waste - 18381

The Port Hope Area Initiative (PHAI) is a federal environmental clean-up program. Its mandate is the remediation and local, long-term, safe management of approximately 1.7 million cubic metres of historic low-level radioactive waste in the adjacent communities of Port Hope and Port Granby in Southern Ontario, Canada. The PHAI is being undertaken by Canadian Nuclear Laboratories (CNL), on behalf of Atomic Energy of Canada Limited, a federal Crown corporation. It is currently one of the largest environmental remediation projects in Canada. The safety of workers, the public and the environment while delivering the PHAI on time and within budget is CNL's number one priority. The PHAI is being carried out as two projects - the Port Hope Project and the Port Granby Project. The Port Hope Project is the larger of the two and includes the cleanup of approximately 1.2 million cubic metres of historic waste from several locations, including the Port Hope Harbour, a closed municipal landfill and approximately 800 residential properties. This complex project requires contracting the services of qualified, skilled and experienced environmental remediation contractors to meet the diverse needs of the myriad tasks that comprise the remediation and restoration of all properties. This paper will highlight how the CNL contracting services team developed an innovative approach to a contracting strategy designed to deliver the safe execution of work and keep the project on time and within budget. The approach addresses the complexities of a scope of work that consists of multiple work packages to be executed both concurrently and in tandem, and that require highly specialized trades/skills, as well as high-level project management expertise to ensure seamless coordination among the various contractors. The author will discuss CNL's strategy to engage the market with a Request for Expression of Interest to identify potential qualified suppliers and gauge their level of interest, issue a Request for Prequalification (RFPQ) to determine eligible contractors and, ultimately, issue a Request for Proposal for a Master Services Agreement (MSA) that would competitively evaluate each contractor's direct experience, technical expertise, quality management programs, safety systems compliance and track record. Using CNL's experience as a case study, the paper will highlight how an innovative approach can positively affect project timelines by describing how CNL addressed the challenge associated with the limited time available to implement procurement processes and deliver a series of executed agreements while ensuring that work would begin on time and key project milestones would be met. The author will summarize how CNL's strategy put the project back on schedule, without compromising the process guideline/requirements, and ensured that a qualified and experienced set of contractors, committed to a strong safety culture, will be available to perform the work required when the cleanup in the Port Hope community begins in 2018. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗