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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Properties and parameters of the electron beam injected into the mirror magnetic trap of a plasma accelerator

The parameters of the injector of an axial plasma beam injected into a plasma accelerator operating on the basis of gyroresonance acceleration of electrons in the reverse magnetic field are determined. The trapping of the beam electrons into the regime of gyroresonance acceleration is numerically simulated by the particle- in-cell method. The optimal time of axial injection of the beam into a magnetic mirror trap is determined. The beam parameters satisfying the condition of efficient particle trapping into the gyromagnetic autoresonance regime are found.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Experimental Setup for Neutron Lifetime Measurements with a Large Gravitational Trap at Low Temperatures

Currently the most accurate measurements of neutron lifetime are being performed at the Petersburg Nuclear Physics Institute with ultracold neutrons (UCNs) stored in a gravitational trap. A modified setup with a large gravitational trap and cooling to 10–15 K is presented. The results of measurements of temperature dependence of UCN losses in collisions with walls, which were coated with a perfluorinated grease (Fomblin UT 18), at 300–77 K, are detailed. The probable heat inflow to the trap is estimated, and the feasibility of cooling to indicated temperatures in experiments with the modified setup is demonstrated.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Trapping state of hydrogen isotopes in carbon and graphite investigated by thermal desorption spectrometry

Thermal desorption spectrometry (TDS) has been investigated to obtain fundamental information of tritium behavior in graphite and carbon materials especially at high temperatures. 29 brands of graphite, HOPG, glassy carbon and CFC materials charged with deuterium gas are tested up to the temperature of 1735 K with a heating rate of 0.1 K/s. TDS spectra have five peaks at 600-700 K, around 900 K, 1200 K, 1300-1450 K and 1600-1650 K. The amounts of released deuterium have been compared with crystallographic parameters derived from XRD analysis. The results can be summarized as follows. First, TDS spectra of deuterium were quite varied among the samples tested, such as existence of peaks, peak temperatures and release amounts of deuterium. Secondly, TDS spectra may consist of five peaks, which are peak 1 (600-700 K), peak 2 (around 900 K), peak 3 (around 1200 K), peak 4 (1300-1450 K) and peak 5 (1600-1650 K). Thirdly, the correlations between the estimated surface area of edge surface and the total amount of released deuterium could be observed for peaks 4 and 5. Fourthly, high energy trapping site (peak 5) may exist even at edge surface or a near surface region, not only for intercalary. And fifth, in order to obtain the lower tritium retention for graphite and CFC materials, the material should be composed of a filler grain with a smaller crystallite size or having the smaller net edge surface in its structure. It is shown that heat treatment does not reduce originally existing trapping sites but trapping sites generated by neutron irradiation for instance can be reduced in some degree.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Confocal Raman Microscopy for Investigating Synthesis and Characterization of Individual Optically Trapped Vinyl-Polymerized Surfactant Particles

Small polymeric particles are increasingly employed as adsorbent materials, as molecular carriers, as delivery vehicles, and in preconcentration applications. The rational development of these materials requires in situ methods of analysis to characterize their synthesis, structure, and applications. Optical-trapping confocal Raman microscopy is a spectroscopic method capable of acquiring information at several stages of the development of such dispersed particulate materials. In the present study, an example material is developed and tested using confocal Raman microscopy for characterization at each stage of the process. Specifically, the method is used to investigate the synthesis, structure, and applications of individual polymeric surfactant particles produced by the vinyl polymerization of sodium 11-acrylamidoundecanoate (SAAU). The kinetics of polymerization can be monitored over time by measuring the loss of the acrylamide C=C functional groups using confocal Raman microscopy of particles optically trapped by the excitation laser, where, within the limits of detecting the vinyl functional group, the complete polymerization of the SAAU monomer was achieved. The polymerized SAAU particles are spherical, and they exhibit uniform access to water throughout their structure, as tested by the penetration of heavy water (D2O) and collection of spatially resolved Raman spectra from the interior of the particle. These porous particles contain hydrophobic domains that can be used to accumulate molecules for adsorption or carrier applications. This property was tested by using confocal Raman microscopy to measure the accumulation equilibria and kinetics of a model compound, dioxybenzone. The partitioning of this compound into the polymer surfactant could be determined on a quantitative basis using relative scattering cross sections of the SAAU monomer and the adsorbate. Furthermore, the study points out the utility of optical-trapping confocal Raman microscopy for investigating the synthesis, structure, and potential carrier applications of polymeric particle materials.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Production and trapping of ultracold polar molecules

We report a set of experiments aimed at the production and trapping of ultracold polar molecules. We begin with samples of laser-cooled and trapped Rb and Cs atoms, and bind them together to form polar RbCs molecules. The binding is accomplished via photoassociation, which uses a laser to catalyze the sticking process. We report results from investigation of a new pathway for photoassociation that can produce molecules in their absolute ground state of vibrational and rotational motion. We also report preliminary observations of collisions between these ground-state molecules and co-trapped atoms.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Evaluation of Pad 18 Spent Mercury Gold Trap Stainless Steel Container Failure

Failure of the Pad 18 spent mercury gold trap stainless steel waste container is principally attributed to corrosion induced by degradation of plasticized polyvinyl chloride (pPVC) waste packaging material. Dehydrochlorination of pPVC polymer by thermal and/or radiolytic degradation is well-known to evolve HCl gas, which is highly corrosive to stainless steel and other metals in the presence of moisture. Degradation of the pPVC packaging material was likely caused by radiolysis in the presence of tritium gas within the waste container, though other degradation mechanisms (aging, thermo-oxidation, plasticizer migration) over 30 years storage may have contributed. Corrosion was also likely enhanced by the crevice in the container weld design, and may have been enhanced by the presence of tritiated water. Similar non-failed spent mercury gold trap waste containers did not show radiographic evidence of plastic packaging or trapped free liquid within the container. Therefore, those containers are not expected to exhibit similar failures. Halogenated polymers such as pPVC subject to degradation can evolve halide gases such as HCl, which is corrosive in the presence of moisture and can generate pressure in sealed systems.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Design and Optimization of Structured Multi-Functional Trapping Catalysts for Conversion of Hydrocarbons and NOx from Diesel and Advanced Combustion Engines

Oxides of nitrogen in the form of nitric oxide (NO) and nitrogen dioxide (NO 2 ) commonly referred to as NOx, is one of the two chemical precursors that lead to ground-level ozone, a ubiquitous air pollutant in urban areas. A major source of NOx is generated by equipment and vehicles powered by diesel engines, which have a combustion exhaust that contains NOx in the presence of excess O 2 . Vehicular emission control catalysts are ineffective in eliminating CO, hydrocarbons, and NO x during engine cold-start when exhaust temperatures are below 200°C. The objective of the project was to develop and demonstrate a multi-functional, catalyzed trap that enables vehicles with advanced combustion strategies to meet Tier 3 emissions standards while achieving the 150 °C challenge for sustained co-oxidation of HCs and CO and ≥90% NO trapping and release during warmup. Specifically, the multi-functional Lean HC+NOx (LHCNT) was developed for application in the exhaust aftertreatment of conventional diesel engines and engines having low temperature combustion (LTC) regimes. Activities included the design and synthesis of adsorbents and catalysts, screening and evaluation. Passive NOx absorbers (PNA), hydrocarbon (HC) traps, and oxidation catalysts (OC) were evaluated for use in series or as integrated devices. Predictive tools were developed utilizing the characterization and analysis of these materials, and an emission system was designed and optimized utilizing the catalyst systems. Microkinetic models were developed for the PNA for the simple NO-only feed and complex feed containing CO, H 2 , and model hydrocarbons (ethylene and dodecane). A first-principles, mechanistic-based model of the PNA was developed which utilized molecular-scale estimates (density functional theory) of energy barriers, mechanistic-based kinetics and realistic treatments of the flow and transport processes. Two new oxidation catalysts were developed (PdCu alloy, mixed copper-ceria-cobalt oxide), both of which significantly lessened the detrimental inhibition by CO on hydrocarbon and NO oxidation. A method for lessening the detrimental impact of CO on PNA activity was developed that involves use of an oxidation catalyst upstream of the PNA. The SwRI Ectolab TM burner system was applied to evaluate the baseline PNA material and confirmed performance comparable to the benchflow PNA studies using simulated exhaust. Spatially-resolved mass spectrometry (SpaciMS) was used to measure the transient spatial profiles of reacting species spanning the length of a three-function LHCNT containing PNA, HCT, and OC. The findings from this study provide diesel vehicle and catalyst companies valuable information to develop more cost effective emission control catalysts which helps to expand the use of more fuel efficient diesel power. The fundamental modeling and experimental tools and findings from this project can be applied to catalyst technologies used in the energy and chemical industries. The project led to 14 publications in the peer-reviewed literature with 2 additional currently under review. Finally, the project also led to training of several doctoral students who were placed in research jobs in industry and academia. Specifically, Mugdha Ambast (UH) has joined Cummins, Kevin Gu (UVa) has joined GM, and Abhay Gupta (UH) is to join Caterpillar.

42 ENGINEERING↗
DOE OSTI2021

Analysis of Ion-Exchanged ZSM-5, BEA, and SSZ-13 Zeolite Trapping Materials under Realistic Exhaust Conditions

An industry-defined evaluation protocol was used to evaluate the hydrocarbon trapping (HCT) and passive NOx adsorption (PNA) potential for BEA, ZSM-5, and SSZ-13 zeolites with ion-exchanged Pd or Ag. All materials underwent 700 °C degreening prior to exposure to an industry-derived protocol gas stream, which included NOx, ethylene, toluene, and decane as measured trapping species as well as common exhaust gasses CO, H2O, O2, CO2, and H2. Evaluation showed that BEA and ZSM-5 zeolites were effective at trapping hydrocarbons (HCs), as saturation was not achieved after 30 min of exposure. SSZ-13 also stored HCs but was only able to adsorb 20–25% compared to BEA and ZSM-5. The presence of Ag or Pd did not impact the overall HC uptake, particularly in the first three minutes. Pd/zeolites had significantly lower THC release temperature, and it aided in the conversion of the released HCs; Ag only had a moderate effect in both areas. With respect to NOx adsorption, the level of uptake was much lower than HCs on all samples, and Ag or Pd was necessary with Pd being notably more effective. Additionally, only Pd/ZSM-5 and Pd/SSZ-13 continue to store a portion of the NOx above 200 °C, which is critical for downstream selective catalytic NOx reduction (SCR). Hydrothermal aging (800 °C for 50 h) of a subset of the samples were performed: BEA, Pd/BEA, ZSM-5, Pd/ZSM-5, and Pd/SSZ-13. There was a minimal effect on the HC storage, ~10% reduction in capacity with no effect on release temperature; however, only Pd/SSZ-13 showed significant NOx storage after aging.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Dynamic Control of Sodium Cold Trap Purification Temperature Using LSTM System Identification

This study investigates the dynamic regulation of the sodium cold trap purification temperature at Argonne National Laboratory’s liquid sodium test facility, employing long short-term memory (LSTM) system identification techniques. The investigation introduces an innovative hybrid approach by integrating model predictive control (MPC) based on first principles dynamic models with a multi-step time–frequency LSTM model in predicting the temperature profiles of a sodium cold trap purification system. The long short-term memory–model predictive controller (LSTM-MPC) model employs a sliding window scheme to gather training samples for multi-step prediction, leveraging historical data to construct predictive models that capture the non-linearities of the complex system dynamics without explicitly modeling the underlying physical processes. The performance of the LSTM-MPC and MPC were evaluated through simulation experiments, where both models were assessed on their capacity to maintain the cold trap temperature within predefined set-points while minimizing deviations and overshoots. Results obtained show how the data-driven LSTM-MPC model demonstrates stability and adaptability. In contrast, the traditional MPC model exhibits irregularities, particularly evident as overshoots around set-point limits, which can potentially compromise its effectiveness over long prediction time intervals. The findings obtained offer valuable insights into integrating data-driven techniques for enhancing real-time monitoring systems.

LSTM-MPC↗
DOE OSTI2017

PHOTOPHORETIC LEVITATION AND TRAPPING OF DUST IN THE INNER REGIONS OF PROTOPLANETARY DISKS

In protoplanetary disks, the differential gravity-driven settling of dust grains with respect to gas and with respect to grains of varying sizes determines the observability of grains, and sets the conditions for grain growth and eventually planet formation. In this work, we explore the effect of photophoresis on the settling of large dust grains in the inner regions of actively accreting protoplanetary disks. Photophoretic forces on dust grains result from the collision of gas molecules with differentially heated grains. We undertake one-dimensional dust settling calculations to determine the equilibrium vertical distribution of dust grains in each column of the disk. In the process we introduce a new treatment of the photophoresis force which is consistent at all optical depths with the representation of the radiative intensity field in a two-stream radiative transfer approximation. The levitation of large dust grains creates a photophoretic dust trap several scale heights above the mid-plane in the inner regions of the disk where the dissipation of accretion energy is significant. We find that differential settling of dust grains is radically altered in these regions of the disk, with large dust grains trapped in a layer below the stellar irradiation surface, where the dust to gas mass ratio can be enhanced by a factor of a hundred for the relevant particles. The photophoretic trapping effect has a strong dependence on particle size and porosity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Assessment of CO 2 trapping mechanisms in partially depleted oil-bearing sands

The goal of this work is to evaluate various CO 2 sequestration mechanisms occurring in the Morrow B Sandstone in the Farnsworth Unit. A history-matched numerical simulation model was created using extensive geological, petrophysical, and operational data collected from the field. The numerical model is competent to investigate the impact of residual, structural-stratigraphic, solubility, and mineral trapping mechanisms on the fluid transportation dynamics and petrophysical property variations. The model forecasts the field response of 20 years of WAG injections. Afterward, all wells were shut-in, and the reservoir was allowed to evolve for 1000 years to investigate the fate of injected CO 2 . In this paper, we assess the impacts of various trapping mechanisms on oil recovery and CO 2 storage efficacy. By analyzing the results reported from the numerical simulation model, the in-situ fluid composition and mineralogy changes are also investigated. More importantly, we seek to confirm the petrophysical property variations due to the CO 2 injection with observations from laboratory measurements. The experiences gained from this study provide valuable insights regarding physiochemical storage induced by the CO 2 injection activities and serve as a benchmark case for future CO 2 enhanced oil recovery (EOR) projects involving reactive solute transport.

42 ENGINEERING↗
DOE OSTI2022

Changes in electric field noise due to thermal transformation of a surface ion trap

Here, we aim to illuminate how the microscopic properties of a metal surface map to its electric field noise characteristics. In our system, prolonged heat treatments of a metal film can induce a rise in the magnitude of the electric field noise generated by the surface of that film. We refer to this heat-induced rise in noise magnitude as a thermal transformation. The underlying physics of this thermal transformation process is explored through a series of heating, milling, and electron treatments performed on a single surface ion trap. Between these treatments, 40 Ca + ions trapped 70 μm above the surface of the metal are used as detectors to monitor the electric field noise at frequencies close to 1 MHz. An Auger spectrometer is used to track changes in the composition of the contaminated metal surface. With these tools we investigate contaminant deposition, chemical reactions, and atomic restructuring as possible drivers of thermal transformations.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Influence of Gaussian disorder and exponential traps on charge carriers transport and recombination in single layer polymer light-emitting diodes based on PFO as emitting layer

In this paper, we study the transport and recombination mechanisms of charge carriers in a single layer PLED device based on PFO as emitting layer with considering Gaussian disorder, exponential distribution of traps, Poole–Frankel type field dependent hopping mobility and field independent effective transport hopping energy models. For this purpose, we use the one-dimensional and time-independent drift–diffusion model for simulation of electrical and optical characteristics of the PFO based PLED devices such as current density–luminance–voltage (J–L–V), recombination rate and singlet exciton density profile in steady-state and room temperature conditions. Also, we study the influence of the characteristic temperature and density of electron traps on the performance of devices at different voltages. Another topic is analyzing the current density–voltage characteristics of uni-polar devices (hole only or electron only) by using the well known expressions for trap-limited current and space charge-limited current and comparing them with simulation results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Polar-core spin vortex of quasi-2D ferromagnetic spin-1 condensate in a flat-bottomed optical trap with a weak magnetic field

Motivated by the recent experiments realized in a flat-bottomed optical trap (Navon et al., 2015; Chomaz et al., 2015), we study the ground state of polar-core spin vortex of quasi-2D ferromagnetic spin-1 condensate in a finite-size homogeneous trap with a weak magnetic field. The exact spatial distribution of local spin is obtained with a variational method. Unlike the fully-magnetized planar spin texture with a zero-spin core, which was schematically demonstrated in previous studies for the ideal polar-core spin vortex in a homogeneous trap with infinitely large boundary, some plateaus and two-cores structure emerge in the distribution curves of spin magnitude in the polar-core spin vortex we obtained for the larger effective spin-dependent interaction. More importantly, the spin values of the plateaus are not 1 as expected in the fully-magnetized spin texture, except for the sufficiently large spin-dependent interaction and the weak-magnetic-field limit. We attribute the decrease of spin value to the effect of finite size of the system. The spin values of the plateaus can be controlled by the quadratic Zeeman energy q of the weak magnetic field, which decreases with the increase of q.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Survival probabilities in the Sisyphus random walk model with absorbing traps

We analyze the dynamics of the Sisyphus random walk model, a discrete Markov chain in which the walkers may randomly return to their initial position x{sub 0}. In particular, we present a remarkably compact derivation of the time-dependent survival probability function S(t;x{sub 0}) which characterizes the random walkers in the presence of an absorbing trap at the origin. The survival probabilities are expressed in a compact mathematical form in terms of the x{sub 0}-generalized Fibonacci-like numbers G{sub t}{sup (x{sub 0})}. Interestingly, it is proved that, as opposed to the standard random walk model in which the survival probabilities depend linearly on the initial distance x{sub 0} of the walkers from the trap and decay asymptotically as an inverse power of the time, in the Sisyphus random walk model the asymptotic survival probabilities decay exponentially in time and are characterized by a non-trivial (non-linear) dependence on the initial gap x{sub 0} from the absorbing trap. We use the analytically derived results in order to analyze the underlying dynamics of the ‘survival-game’, a highly risky investment strategy in which non-absorbed agents receive a reward P(t) which gradually increases in time.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

“Self-trapping” in solar cell hybrid inorganic-organic perovskite absorbers

In the simplest picture, a “self-trapped” polaron forms when an excess electron or hole deforms a crystal lattice, creating a potential well with bound states. Properties of self-trapped polarons in methylammonium lead iodide perovskite (MAPbI 3 ), which is widely used as solar cell absorber, are of great interest, and are a subject of ongoing investigations and debates concerning the existence of large polarons with the co-presence of metastable self-trapping. Herein, we employ a self-interaction-free density functional theory method to investigate the stability of small polarons in tetragonal MAPbI 3 phase. The electron small polaron is found to be unstable, while the hole small polaron is found to be metastable at realistic operation temperatures of solar cells. Further, the hole polaron is found to have a hole band close to the conduction band, which in conjunction with its metastability suggests that small polarons will have an appreciable effect on charge-carrier recombinations in MAPbI 3 . Further, in this study, we posit that the existence of the metastable polarons in addition to the large polarons may explain the experimentally observed non-monotonic temperature dependence of bimolecular charge-carrier recombination rate in tetragonal MAPbI 3 phase.

14 SOLAR ENERGY↗
DOE OSTI2015

Hole traps in sodium silicate: First-principles calculations of the mobility edge

Here, the structure and properties of (Na 2 O) 0.30 (SiO 2 ) 0.70 sodium silicate glass are studied by combined ab-initio and classical molecular dynamics simulations to identify the sources of electronic traps in the band gap. Structures from classical molecular dynamics melt-quench simulations are taken as initial configurations for first-principles density functional theory structural relaxation, from which electronic properties are determined. An ensemble of thirty glass structures, each containing 660 atoms, is prepared in order to perform statistical analyses. The inverse participation ratio is used as a metric to characterize localized states in the band gap and determine the mobility edge. Structures with varying amounts of local disorder (traps) are compared. The most localized and highest energy trap states are due to Si atoms with 2–3 non-bridging oxygen atoms. Control of the electronic properties of amorphous insulators and semiconductors is essential for the advancement of many technologies, such as photovoltaics and scintillators, for which the present analysis is indispensable.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hydrogen trapping energetics at BCC iron-helium interfaces

Density functional theory (DFT) calculations have been performed to assess the trapping and segregation strength of hydrogen (H) to helium (He) interfaces in BCC (Fe) as a function of He density and surface orientation. The He density ranges from 0 to 2 He/V which corresponds to equilibrium bubbles that are expected to form in the structural components in a fusion reactor environment. The DFT calculations consist of a slab of BCC metal and an initial lattice of FCC He. Here, the report on the binding energy of H to these interfaces as well as the migration barriers into and away from the surface, which together provide information on the de-trapping energy for H at He bubbles. It was found that the binding energy of H to He-Fe interfaces decreases with increasing He density. Migration barriers are also modified due to the He density, which are sensitive to the surface orientation as well as the diffusion pathway. These results provide valuable first-principles energetics that are necessary for higher-order, mesoscale models, and provide insight into the extent to which He bubbles may trap tritium in fusion structural materials.

42 ENGINEERING↗