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At least 1,783 records · Page 99
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

NWPEsSe: an Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems

Global optimization constitutes an important and fundamental problem in theoretical studies in many chemical fields, such as catalysis, materials or separations problems. In this paper, a novel algorithm has been developed for the global optimization of large systems including neat and ligated clusters in gas phase, and supported clusters in periodic boundary conditions. The method is based on an updated artificial bee colony (ABC) algorithm method, that allows for adaptive-learning during the search process. The new algorithm is tested against four classes of systems of diverse chemical nature: gas phase Au_55, ligated Au_8^(2+), Au_8 supported on graphene oxide and defected rutile, and a large cluster assembly ?[Co?_6 Te_8 (PEt_3 )_6][C_60 ]_n, with sizes ranging between 1 to 3 nm and containing up to 1300 atoms. Reliable global minima (GMs) are obtained for all cases, either confirming published data or reporting new lower energy structures. The algorithm and interface to other codes in the form of an independent program, Northwest Potential Energy Search Engine (NWPEsSe), is freely available and it provides a powerful and efficient approach for global optimization of nanosized cluster systems. The work described in this publication was performed at Pacific Northwest National Laboratory (PNNL), which is operated by Battelle for the United States Department of Energy (DOE) under Contract DE-AC05-76RL0180. J. Z. and V.-A. G. acknowledge support from DOE, Office of Science, Office of Basic Energy Sci-ences, Chemical, Geological and Biological Sciences Division and computing resources from PNNL’s Research Computing Facility and the National Energy Research Scientific Computing Center.

Zhang, Jun↗
DOE OSTI2025

Characterizing the Potential for Sustainable Azelaic Acid Production from High-Oleic Vegetable Oil Using Two-Step Oxidative Cleavage

Azelaic acid is a renewable monomer conventionally produced via the energy-intensive ozonolysis of oleic acid. Recent advancements have enabled the use of high-oleic vegetable oils (rather than tallow-derived oleic acid) and replaced ozonolysis with two-step oxidative cleavage using hydrogen and oxygen. Although this shift would improve process safety, the financial viability and environmental implications remain uncertain. In this study, we characterized the sustainability of azelaic acid production from high-oleic vegetable oil using two-step oxidative cleavage. Process design, simulation, technoeconomic analysis (TEA), and life cycle assessment (LCA) were executed under uncertainty using BioSTEAM. The modeled system produces azelaic acid at a market-competitive minimum selling price (MSP) of 8.32 [4.93−13.34] $\$kg$ −1 (median 5th−95th percentiles), below the minimum estimated market price of 9.93 $\$kg$ −1 . Further, it has the potential to approach carbon neutrality (0.0 [−5.5 to 5.6] kg of CO 2 -eq kg −1 ) under displacement allocation. Improvements to dihydroxylation (86 to 99%) and oxidative cleavage conversions (93 to 99%) would reduce MSP to $\$5.24$ kg −1 and carbon intensity to −1.90 kg of CO 2 -eq kg −1 (displacement). Additionally, increasing the feedstock triolein content (75 to 85%) lowers MSP by $\$0.82$ kg −1 . Overall, this research demonstrates the potential for financially viable production of azelaic acid from vegetable oils and the utility of agile TEA/LCA.

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

Methodology for Determining Impulse and Quasi-Static Pressure Loading for Design of 6-ft Inner Diameter Confinement Vessel

A brief study of the TNT-equivalence of PBX-9501 is presented herein utilizing a new basis via application of one-dimensional spherical (1DS) hydrocode models in a 6-ft ID confinement vessel geometry with no internal furniture. Specifically, TNT-equivalence herein is based upon two separate features: (1) matching the peak reflected specific impulse of PBX-9501 to TNT under detonation process, and (2) matching quasi-static peak gas pressure of PBX-9501 to TNT at steady-state.

42 ENGINEERING↗
NASA NTRS1966

Rod and dish cathode improves penning-type vacuum gage

Improved penning-type ionization gage provides range and sensitivity required to measure gas pressure below .01 torr under high vacuum conditions. The gage uses a highly conductive cathode composed of two disks of high magnetic permeability separated by a rod of low magnetic permeability.

Peppin, G. B.↗
NASA NTRS1973

Mass spectrometric determination of the composition of the Venus clouds

The instrumentation is analyzed for determining the composition of the clouds on Venus. Direct analysis of the gas phase atmosphere, and the detection of ferrous chloride with a mass spectrometer are dicussed along with the mass analyzer, and the pre-separation of cloud particles from the ambient atmosphere.

Herzog, R. F. K.↗
NASA NTRS1972

Ar40-Ar39 systematics in rocks and separated minerals from Apollo 14.

The Ar40-Ar39 dating technique has been applied to separated minerals (plagioclase, pyroxene, quintessence and an 'ilmenite' concentrate), and whole rock samples of Apollo 14 rocks 14310 and 14073. Plagioclase shows the best gas retention characteristics, with no evidence of anomalous behavior and only a small amount of gas loss in the initial release. Ages determined from the plagioclase of 14310 and 14073 are (3.87 plus or minus 0.05) and (3.88 plus or minus 0.05) AE respectively. Low apparent ages at low release temperatures, which are frequently observed in whole rock Ar40-Ar39 experiments on lunar basalts, are shown to be principally due to gas loss in the high-K interstitial glass (quintessence) phase, confirming earlier suggestions. The decrease in apparent ages in the high-temperature release previously observed in several total rock samples of Apollo 14 basalts has been identified with the pyroxene. Plagioclase is also found to be the most suitable mineral for the determination of cosmic ray exposure ages, and exposure ages of 280 and 113 m.y. are found for 14310 and 14073, respectively, indicating that these rocks, which are very similar in many respects, have different exposure histories.

Turner, G.↗
NASA NTRS1971

Space shuttle main engine definition (phase B). Volume 5: Valves and interconnects

The steady state thermodynamic cycle balance of the single preburner staged combustion engine, coupled with dynamic transient analyses, dictated in detail the location and requirements for each valve defined in this volume. Valve configuration selections were influenced by overall engine and vehicle system weight and failure mode determinations. Modulating valve actuators are external to the valve and are line replaceable. Development and satisfactory demonstration of a high pressure dynamic shaft seal has made this configuration practical. Pneumatic motor driven actuators that use engine pumped hydrogen gas as the working fluid are used. The helium control system is proposed as a module containing a cluster of solenoid actuated valves. The separable couplings and flanges are designed to assure minimum leakage with minimum coupling weight. The deflection of the seal surface in the flange is defined by finite element analysis that has been confirmed with test data. The seal design proposed has passed preliminary pressure cycling and thermal cycling tests.

Schultz, D. F.↗
NASA NTRS1977

Absorption of X-rays in the interstellar medium

The X-ray photoabsorption cross sections (per hydrogen atom) of interstellar clouds and the intercloud medium are calculated separately, taking into account abundance evolution, self-blanketing by grains, molecule formation, and ionization structure. A reference cross section describing a neutral monatomic gas of elements in solar abundances is computed for purposes of comparison, the cross section of the intercloud medium is calculated by assuming that 15% of the hydrogen is ionized, and the cross section of the clouds is computed for the cases where all hydrogen is in either molecular or atomic form. A comparison of the reference cross section with the others shows that a cross section is increased relative to the reference if abundances are enhanced or if molecular hydrogen exists and is decreased if atoms exist in grains or if hydrogen is ionized. It is noted that the total cross section will be a linear combination of the cross sections of the clouds and the intercloud medium and can reflect the characteristics of a particular line of sight.

Ride, S. K.↗
NASA NTRS1988

The 1988 overview of free-piston Stirling technology for space power at the NASA Lewis Research Center

The completion of the Space Power Demonstrator Engine (SPDE) testing is discussed, terminating with the generation of 25 kW of engine power from a dynamically-balanced opposed-piston Stirling engine at a temperature ratio of 2.0. Engine efficiency was greater than 22 percent. The SPDE recently was divided into 2 separate single cylinder engines, Space Power Research Engine (SPRE), that serves as test beds for the evaluation of key technology disciplines, which include hydrodynamic gas bearings, high efficiency linear alternators, space qualified heat pipe heat exchangers, oscillating flow code validation, and engine loss understanding. The success of the SPDE at 650 K has resulted in a more ambitious Stirling endeavor, the design, fabrication, test, and evaluation of a designed-for-space 25 kW per cylinder Stirling Space Engine (SSE) to operate at a hot metal temperature of 1050 K using superalloy materials. This design is a low temperature confirmation of the 1300 K design. It is the 1300 K free-piston Stirling power conversion system that is the ultimate goal. The first two phases of this program, the 650 K SPDE and the 1050 K SSE are emphasized.

Slaby, Jack G.↗
NASA NTRS1988

A bimodal model for the galaxy luminosity function

The galaxy luminosity function in the Virgo cluster has been recently found to show a clear separation between bright galaxies and dwarf galaxies. Here, consideration is given to the effect on the luminosity function of galaxy binding energy which allows gas to be retained and star formation to proceed over about 1 Gyr in massive galaxies, but implies wind-driven mass loss and inefficient star formation in dwarf galaxies.

Schaeffer, R.↗
NASA NTRS2006

Minnowbrook V: 2006 Workshop on Unsteady Flows in Turbomachinery

This CD-ROM contain materials presented at the Minnowbrook V 2006 Workshop on Unsteady Flows in Turbomachinery, held at the Syracuse University Minnowbrook Conference Center, New York, on August 20-23, 2006. The workshop organizers were John E. LaGraff (Syracuse University), Martin L.G. Oldfield (Oxford University), and J. Paul Gostelow (University of Leicester). The workshop followed the theme, venue, and informal format of four earlier workshops: Minnowbrook I (1993), Minnowbrook II (1997), Minnowbrook III (2000), and Minnowbrook IV (2003). The workshop was focused on physical understanding of unsteady flows in turbomachinery, with the specific goal of contributing to engineering application of improving design codes for turbomachinery. The workshop participants included academic researchers from the United States and abroad and representatives from the gas-turbine industry and U.S. Government laboratories. The physical mechanisms discussed were related to unsteady wakes, active flow control, turbulence, bypass and natural transition, separation bubbles and turbulent spots, modeling of turbulence and transition, heat transfer and cooling, surface roughness, unsteady CFD, and DNS. This CD-ROM contains copies of the viewgraphs presented, organized according to the workshop sessions. Full-color viewgraphs and animations are included. The workshop summary and the plenary discussion transcripts clearly highlight the need for continued vigorous research in the technologically important area of unsteady flows in turbomachines.

LaGraff, John E.↗
NASA NTRS2006

Minnowbrook V: 2006 Workshop on Unsteady Flows in Turbomachinery

This volume contains materials presented at the Minnowbrook V 2006 Workshop on Unsteady Flows in Turbomachinery, held at the Syracuse University Minnowbrook Conference Center, New York, on August 20-23, 2006. The workshop organizers were John E. LaGraff (Syracuse University), Martin L.G. Oldfield (Oxford University), and J. Paul Gostelow (University of Leicester). The workshop followed the theme, venue, and informal format of four earlier workshops: Minnowbrook I (1993), Minnowbrook II (1997), Minnowbrook III (2000), and Minnowbrook IV (2003). The workshop was focused on physical understanding of unsteady flows in turbomachinery, with the specific goal of contributing to engineering application of improving design codes for turbomachinery. The workshop participants included academic researchers from the United States and abroad and representatives from the gas-turbine industry and U.S. Government laboratories. The physical mechanisms discussed were related to unsteady wakes, active flow control, turbulence, bypass and natural transition, separation bubbles and turbulent spots, modeling of turbulence and transition, heat transfer and cooling, surface roughness, unsteady CFD, and DNS. The workshop summary and the plenary discussion transcripts clearly highlight the need for continued vigorous research in the technologically important area of unsteady flows in turbomachines. This volume contains abstracts and copies of select viewgraphs organized according to the workshop sessions. Full-color viewgraphs and animations are included in the CD-ROM version only (Doc.ID 20070024781).

LaGraff, John E.↗
NASA NTRS2009

Elimination of Lifetime Limiting Mechanism of Hall Thrusters

A Hall thruster includes inner and outer electromagnets, with the outer electromagnet circumferentially surrounding the inner electromagnet along a centerline axis and separated therefrom, inner and outer poles, in physical connection with their respective inner and outer electromagnets, with the inner pole having a mostly circular shape and the outer pole having a mostly annular shape, a discharge chamber separating the inner and outer poles, a combined anode electrode/gaseous propellant distributor, located at an upstream portion of the discharge chamber and supplying propellant gas and an actuator, in contact with a sleeve portion of the discharge chamber. The actuator is configured to extend the sleeve portion or portions of the discharge chamber along the centerline axis with respect to the inner and outer poles.

Jacobson, David T.↗
NASA NTRS2015

Direct Drive Solar-Powered Arcjet Thruster

Electric thrusters typically require a power processing unit (PPU) to convert the spacecraft-provided power to the voltage and current that a thruster needs for operation. NASA Marshall Space Flight Center has initiated fundamental studies on whether an arcjet thruster can be operated directly with the power produced by solar arrays without any additional conversion. Elimination of the PPU significantly reduces system-level complexity of the propulsion system, and lowers developmental cost and risk. The proposed work will aim to refine the proof-of-concept presently being assembled and begin to identify and address technical questions related to power conditioning and noise suppression in the system, and heating of the thruster in long-duration operation. The apparatus proposed for investigation has a target power level of 400 to 1,000 W. The proposed direct-drive arcjet is potentially a highly scalable concept, applicable to spacecraft with up to hundreds of kilowatts and beyond. The design of the arcjet built for this effort was based on previous low power (1 kW class) arcjets.1-3 It has a precision machined 99.95% pure tungsten anode that also serves as the nozzle with a 0.040-in- (1-mm-) diameter, 0.040-in-long constrictor region. An additional anode with a 0.020-in- (0.5-mm-) diameter, 0.020-inlong constrictor region was purchased, but has not yet been used. The cathode is a 0.125-in-diameter tungsten welding electrode doped with lanthum-oxygen; its tip was precision ground to a 308deg angle and terminates in a blunt end. The two electrodes are separated by a boron-nitride insulator that also serves as the propellant manifold; it ends in six small holes which introduce the propellant gas in the diverging section of the nozzle, directly adjacent to the cathode. The electrodes and insulator are housed in a stainless-steel outer body, with a Macor insulator at the mid-plane to provide thermal isolation between the front and back halves of the device. The gas seals were made using Grafoil gaskets. Figure 1(a) shows the assembled thruster; figure 1(b) shows the thruster in the vacuum chamber with electrical and propellant connections.

Polzin, Kurt↗
NASA NTRS2016

HIAD on ULA (HULA) Orbital Reentry Flight Experiment Concept

This paper describes a proposed orbital velocity reentry flight test of a Hypersonic Inflatable Aerodynamic Decelerator (HIAD). The flight test builds upon ground development activities that continue to advance the materials, design, and manufacturing techniques for the inflatable structure and flexible thermal protection system (F-TPS) that comprise the inflatable heat shield. While certain aspects of material and system performance can be assessed using a variety of ground testing capabilities, only orbital velocity energy on a trajectory through the gradient density of the atmosphere can impart the combined aerodynamic and aeroheating design environments in real time. To achieve this at limited cost, the HIAD would be delivered to a spin-stabilized entry trajectory as a secondary payload on the Centaur stage of a United Launch Alliance (ULA) Atlas V launch vehicle. Initial trajectory studies indicate that the combination of launch vehicle capability and achievable reentry vehicle ballistic numbers make this a strategic opportunity for technology development. This 4 to 6 meter diameter scale aeroshell flight, referred to as HIAD on ULA (HULA), would also contribute to ULA asset recovery development. ULA has proposed that a HIAD be utilized as part of the Sensible, Modular, Autonomous Return Technology (SMART) initiative to enable recovery of the Vulcan launch vehicle booster main engines [1], including a Mid-Air Recovery (MAR) to gently return these assets for reuse. Whereas HULA will attain valuable aerothermal and structural response data toward advancing HIAD technology, it may also provide a largest-to-date scaled flight test of the MAR operation, which in turn would allow the examination of a nearly pristine post-entry aeroshell. By utilizing infrared camera imaging, HULA will also attain aft-side thermal response data, enhancing understanding of the aft side aerothermal environment, an area of high uncertainty. The aeroshell inflation will utilize a heritage design compressed gas system to minimize development costs. The data will be captured to both an onboard recorder and a recorder that is jettisoned and recovered separately from the reentry vehicle to mitigate risk. This paper provides an overview, including the architecture and flight concept of operations, for the proposed HULA flight experiment.

Dinonno, J. M.↗
NASA NTRS1985

The effect of a weak shock on interstellar gas toward the Rho Ophiuchi cloud

The effect of a low-velocity shock on depletion in interstellar clouds is studied. High-resolution Copernicus observations of interstellar absorption lines toward four stars in the Rho Ophiuchi cloud complex were used to measure differential depletion in interstellar clouds separated by velocities of 10-15 km/s. Optical observations of CH and CH(+) were used as indicators of shock strength and direction of propagation. Observations indicate the presence of a shock with velocity about 10 km/s expanding away from the sun into the Rho Oph cloud. The existence of this shock is supported by the other observations quoted in the literature. Two distinct regions in the lines of sight have been found. A low-density, less depleted, predominantly atomic region is associated with preshock gas, while postshock gas accounts for a predominantly molecular, more highly depleted region. Apparently a weak shock, has the effect of enhancing grain formation or grain growth as a result of increased density in the postshock gas. It is possible for grain growth by accretion to occur in the shocked gas on time scales short compared with the cloud-crossing time of the shock.

Meyers, K. A.↗
DOE OSTI2026

Hydrogeological assessment of CO2 containment assurance and wellbore integrity at a Gulf Coast storage site

Abstract A large-scale carbon capture and storage (CCS) initiative on the Texas Gulf Coast serves as a premier demonstration of the U.S. Department of Energy’s CarbonSAFE program. Targeting deep saline formations, specifically Oligo-Miocene deltaic sequences, the project aims to establish technical and commercial viability for geologic CO2 storage within a major industrial corridor. This study provides a rigorous hydrogeological assessment to support Class VI permitting by quantifying the high degree of containment security. Utilizing a compositional reservoir simulator, we developed a suite of 27 distinct simulation cases to evaluate vertical plume dynamics near both planned injection wells and proximal legacy infrastructure. To ensure numerical accuracy near wellbores, we implemented a refined mesh strategy, determining that a 5.6 ft × 5.6 ft grid refinement offered the optimal balance between computational efficiency and descriptive precision. The modeling framework utilized a systematic sensitivity-based approach to evaluate the mechanical redundancy of the subsurface system by performing a bounding analysis of wellbore interfaces against hypothetical high-permeability microannuli. By systematically isolating competing physical drivers, including permeability, porosity, gas hysteresis, thermal gradients, salinity, and solubility trapping (quantified via Henry’s law with dynamically adjusted coefficients), this work moves beyond binary assessments to establish a nuanced hierarchy of containment factors. The results confirm that primary trapping mechanisms (e.g., gas hysteresis and solubility), combined with the site's unique geomechanical stratigraphy, significantly restrict vertical mobility and reinforce the robust containment security of the reservoir. Baseline results demonstrate substantial vertical separation between the CO2 plume and the upper confining system, ensuring robust containment. Sensitivity analysis reveals that even under highly conservative bounding scenarios—assuming theoretical 10-Darcy pathways at specific wellbore locations—the 2,900-ft thick multi-layered confining zone remains a reliable barrier. In these hypothetical upper-bound cases, peak upward fluxes of CO2 and saltwater after 15 years of injection remain localized and dissipate rapidly within the lower sections of the confining interval, leaving the integrity of the seal uncompromised. Furthermore, the study identifies that while localized wellbore pathways define theoretical upper bounds of vertical migration, the Area of Review (AoR) is primarily sensitive to regional thermal gradients and hysteresis, which can influence the AoR by over 3,000 acres in pessimistic configurations. Also, primary trapping mechanisms, specifically gas hysteresis and solubility, work in tandem with the Gulf Coast’s unique geomechanical stratigraphy to significantly restrict vertical mobility. Ductile, smectite-rich mudstones facilitate natural borehole convergence and the self-healing of potential conduits, creating a natural geomechanical bridge that effectively mitigates migration potential at both current injection points and legacy-well locations. This comprehensive modeling effort demonstrates that the integration of high-resolution wellbore simulations and regional geomechanical observations confirms the long-term storage security of the studied site, providing a physics-based foundation for industrial-scale CCS deployments. This modeling framework establishes a baseline for future research into coupled geomechanical effects, such as time-dependent borehole convergence, to further refine long-term containment projections. Acknowledgements We thank the Gulf Coast Carbon Center (GCCC) at the Bureau of Economic Geology for foundational research support. We appreciate Alex Bump for technical guidance and David Hoffman for model mesh generation. This work used TACC’s Frontera cluster for simulations and CMG Ltd. software licenses provided to UT-Austin. This material is based upon work supported by the Department of Energy under Award Number DE-FE0032338. Disclaimer This material is based upon work supported by the U.S. Department of Energy’s Fossil Energy and Carbon Management Office under the CarbonSAFE program, award Number DE-FE0032338. The views expressed herein do not necessarily represent the views of the U.S. Department of Energy or the United States Government.

58 GEOSCIENCES↗