Estimating local capillary trap volume capacities using a geologic criterion
Not Available
Ren, Bo (ORCID:0000000271127231)↗
SEARCH · Search NASA
Results for “Local trap”
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Local capillary trapping in carbon sequestration: Parametric study and implications for leakage assessment
Not Available
Ren, Bo (ORCID:0000000271127231)↗
Influence of injection strategies on local capillary trapping during geological carbon sequestration in saline aquifers
Not Available
Ren, Bo (ORCID:0000000271127231)↗
Reversible Interfacial Charge Transfer and Delayed Emission in InP/ZnSe/ZnS Quantum Dots with Hexadecanethiol
The results in this paper show that holes are rapidly and reversibly transferred from red-emitting InP/ZnSe/ZnS quantum dots (QDs) to adsorbed hexadecanethiol (HDT) forming an equilibrium between the thiols and the QD valence band. Photoexcitation results in populations of holes in the valence band and in slightly higher-energy shell-localized traps. Trap to valence band hole tunneling results in a photoluminescence risetime having time constants varying from 300 ps to 2 ns. The presence of adsorbed HDT eliminates the slower risetime component, indicating that hole transfer from the shell-localized traps that are closest to the particle surface efficiently competes with tunneling to the QD core. This shows that the interfacial charge transfer equilibrium is established in less than 2 ns. The population of the shell-localized traps corresponds to a reservoir of hole states that eventually tunnel to the core-localized valence band, resulting in delayed emission. The amount of delayed emission increases rapidly with ZnSe shell thickness and is slightly blue-shifted from the prompt photoluminescence. We propose an energetic model in which the HDT/valence band equilibrium is affected by the extent of valence band quantum confinement and an electric field produced by core–shell interfacial dipoles. Furthermore, this model explains the core size, shell thickness, and photoluminescence (PL) wavelength dependence of this equilibrium.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Multiscale study of helium diffusion in Ni-Cr alloys: Short-range trapping versus long-range channeling
Ni-Cr alloys are widely employed as structural materials in fast nuclear reactors but are vulnerable to high-temperature helium (He) embrittlement (HTHE) under fast neutron irradiation. A comprehensive understanding of He diffusion in Ni-Cr alloys, which governs the kinetics of HTHE, is therefore essential for developing resilient materials and preventing failure. In this work, we reveal the underlying mechanisms of He diffusion in pure Ni and Ni-Cr alloys by integrating density functional theory (DFT) with atomic kinetic Monte Carlo (AKMC) simulations. Our findings uncover a non-monotonic dependence of He diffusivity on Cr concentration, contradicting the monotonic trends predicted by DFT-parameterized theories. At low Cr concentrations, He diffusion is dominated by short-range trapping, characterized by multiple trapping sites and a distinct mechanism within the first nearest neighbor of Cr, differing from that in pure Ni. At high Cr concentrations, these local traps become interconnected, forming long-range fast diffusion channels that enhance He mobility. The competition between localized trapping and extended channeling results in a diffusivity that first decreases, then increases with rising Cr content. These atomic-scale insights offer critical guidance for the design of radiation-tolerant Ni-based alloys. Moreover, the combined DFT-AKMC methodology and the concept of random walker diffusion through interconnected energy basins present a broadly applicable framework for studying transport phenomena in disordered systems.
36 - MATERIALS SCIENCE↗
Investigation of hot-spots due to trapped flux in niobium superconducting radiofrequency cavities
One of the significant sources of residual losses in superconducting radio-frequency cavities is magnetic flux trapped during the cool-down due to the incomplete Messier effect. If the trapped vortices are non-uniformly distributed on the cavity surface, the temperature mapping revealed the “hotspots” at the location of high density of pinned vortices. Here, we performed a rf test on 1.3 GHz single cell cavity with the combination of the temperature mapping system. The temperature mapping reveled the development of the hot spots with the increase in rf field inside the cavity. When magnetic field is trapped locally on the surface of cavity, the hot-spots strength increase rapidly, showing the direct correlation of vortex induced hot spot and corresponding rf loss.
Accelerator Physics↗
QUENCH DETECTION IN A SUPERCONDUCTING RADIO FREQUENCY CAVITY WITH COMBINED TEMPERATURE AND MAGNETIC FIELD MAPPING
Local dissipation of RF power in superconducting radio frequency cavities create so called "hot-spots", primary precursors of cavity quench driven by either thermal or magnetic instability. These hot-spots are detected by a temperature mapping system, and a large increase in temperature on the outer surface is detected during cavity quench events. Here, we have used combined magnetic and temperature mapping systems using anisotropic magneto-resistance (AMR) sensors and carbon resisters to locate the hot spots and areas with high trapped flux on a 3.0 GHz single-cell Nb cavity during the RF tests at 2.0 K. The quench location and hot spots were detected near the equator when the residual magnetic field in the Dewar is kept < 1 mG. The hot spots and quench locations moved when the magnetic field is trapped locally, as detected by T-mapping system. No significant dynamics of trapped flux is detected by AMR sensors, however change in magnetic flux during cavity quench is detected by a flux gate magnetometer, close to the quench location. The result provide the direct evidence of hot spots and quench events due to localized trapped vortices.
Ciovati, Gianluigi↗
ECRH of trapped electrons in laboratory magnetoplasmas
Heating of plasma electrons by high power millimeter wave fields at cyclotron harmonic resonance is studied. A mirror field is modeled for the local trapping of electrons. It is shown that superthermal electrons can be generated as the consequence of the ECRH of trapped electrons.
Kuo, S. P.↗
Multi-variance replica exchange SGMCMC for inverse and forward problems via Bayesian PINN
Physics-informed neural network (PINN) has been successfully applied in solving a variety of nonlinear non-convex forward and inverse problems. However, the training is challenging because of the non-convex loss functions and the multiple optima in the Bayesian inverse problem. In this work, we propose a multi-variance replica exchange stochastic gradient Langevin dynamics method to tackle the challenge of the multiple local optima in the optimization and the challenge of the multiple modal posterior distribution in the inverse problem. Replica exchange methods are capable of escaping from the local traps and accelerating the convergence; two chains with different temperatures are designed where the low temperature chain aims for the local convergence, and the target of the high temperature chain is to travel globally and explore the whole loss function entropy landscape. However, it may not be efficient to solve mathematical inversion problems by using the vanilla replica method directly since the method doubles the computational cost in evaluating the forward solvers (likelihood functions) in the two chains. To address this issue, we propose to make different assumptions on the energy function estimation and this facilities one to use solvers of different fidelities in the likelihood function evaluation. More precisely, one can use a solver with low fidelity in the high temperature chain while using a solver with high fidelity in the low temperature chain. Our proposed method significantly lowers the computational cost in the high temperature chain, meanwhile preserving the accuracy and converging very fast. Here we give an unbiased estimate of the swapping rate and give an estimation of the discretization error of the scheme. To verify our idea, we design and solve four inverse problems which have multiple modes. The proposed method is also employed to train the Bayesian PINN to solve the forward and inverse problems; faster and more accurate convergence has been observed when compared to the stochastic gradient Langevin dynamics (SGLD) method and vanilla replica exchange methods.
97 MATHEMATICS AND COMPUTING↗
How Substitutional Point Defects in Two-Dimensional WS 2 Induce Charge Localization, Spin–Orbit Splitting, and Strain
Control of impurity concentrations in semiconducting materials is essential to device technology. Because of their intrinsic confinement, the properties of two-dimensional semiconductors such as transition metal dichalcogenides (TMDs) are more sensitive to defects than traditional bulk materials. The technological adoption of TMDs is dependent on the mitigation of deleterious defects and guided incorporation of functional foreign atoms. The first step toward impurity control is the identification of defects and assessment of their electronic properties. Here, we present a comprehensive study of point defects in monolayer tungsten disulfide (WS 2 ) grown by chemical vapor deposition using scanning tunneling microscopy/spectroscopy, CO-tip noncontact atomic force microscopy, Kelvin probe force spectroscopy, density functional theory, and tight-binding calculations. We observe four different substitutional defects: chromium (Cr W ) and molybdenum (Mo W ) at a tungsten site, oxygen at sulfur sites in both top and bottom layers (O S top/bottom), and two negatively charged defects (CD type I and CD type II). Their electronic fingerprints unambiguously corroborate the defect assignment and reveal the presence or absence of in-gap defect states. Cr W forms three deep unoccupied defect states, two of which arise from spin-orbit splitting. The formation of such localized trap states for Cr W differs from the Mo W case and can be explained by their different d shell energetics and local strain, which we directly measured. Utilizing a tight-binding model the electronic spectra of the isolectronic substitutions O S and Cr W are mimicked in the limit of a zero hopping term and infinite on-site energy at a S and W site, respectively. The abundant CDs are negatively charged, which leads to a significant band bending around the defect and a local increase of the contact potential difference. In addition, CD-rich domains larger than 100 nm are observed, causing a work function increase of 1.1 V. While most defects are electronically isolated, we also observed hybrid states formed between CrW dimers. Finally, the important role of charge localization, spin-orbit coupling, and strain for the formation of deep defect states observed at substitutional defects in WS 2 as reported here will guide future efforts of targeted defect engineering and doping of TMDs.
2D materials↗
Radial storage efficiency for CO 2 injection: Quantifying effectiveness of local flow control methods
Basin-scale geologic carbon sequestration will require hundreds of injection wells, each of which has costs related to property rights and regulatory requirements that correlate with the areal size of the carbon dioxide plume. These surface-footprint-related issues motivate maximizing storage efficiency radially away from each well. Radial storage efficiency (RSE) is defined here as the ratio of the volumetrically weighted carbon dioxide free-phase saturation within a given radius away from the injection well to the available pore space within that same radius. Maximizing RSE effectively minimizes the radial extent of the CO 2 plume. Optimizing RSE around individual wells requires local flow control injection strategies that can increase the uniformity of the filling of pore space around the well over the entire length of the perforated injection interval despite differences in local formation transmissivity. The goal of uniform filling of the storage reservoir starting from the well outward is to maximize carbon dioxide sweep and trapping locally outward from the well in all of the layers of the storage region before buoyancy forces predominate and drive carbon dioxide upward where it will spread laterally under lower-permeability layers. Example simulations of carbon dioxide injection into a layered storage system with and without local flow control are presented to show the advantage of uniformly filling all layers and how RSE can be used to quantify storage efficiency for the two different injection approaches. Published 2021. This article is a U.S. Government work and is in the public domain in the USA.
03 NATURAL GAS↗
Facilitating Heliophysics Research by the Virtual Wave Observatory (VWO) Context Data Search Capability
Wave phenomena, ranging from freely propagating electromagnetic radiation (e.g., solar radio bursts, AKR) to plasma wave modes trapped in various plasma regimes (e.g., whistlers, Langmuir and ULF waves) and atmospheric gravity waves, are ubiquitous in the heliosphere. Because waves can propagate, wave data obtained at a given observing location may pertain to wave oscillations generated locally or from afar. While wave data analysis requires knowledge of wave characteristics specific to different wave modes, the search for appropriate data for heliophysics wave studies also requires knowledge of wave phenomena. In addition to deciding whether the interested wave activity is electrostatic (i.e., locally trapped) or electromagnetic (with propagation over distances), considerations must be given to the dependence of the wave activity on observer's location or viewing geometry, propagating frequency range and whether the wave data were acquired by passive or active observations. Occurances of natural wave emissions i the magnetosphere (e.g, auroral kilometric radiation) are often dependent also on the state (e.e., context) of the magnetosphere that varies with the changing solar wind, IMF and geomagnetic conditions. Fung and Shao [2008] showed recently that magnetospheric state can be specified by a set of suitably time-shifted solar wind, IMF and the multi-scale geomagnetic response parameters. These parameters form a magnetospheric state vector that provides the basis for searching magnetospheric wave data by their context conditions. Using the IMAGE Radio Plasma Imager (RPI) data and the NASA Magnetospheric State Query System (MSOS) [Fung, 2004], this presentation demonstrates the VWO context data search capability under development and solicits feedback from the Heliophysics research community for improvements.
Fung, Shing F.↗
Propagation of whistler waves driven by fine structured ion beams in the magnetotail
In a previous paper, which examined the propagation of low-frequency whistler waves generated by ion beams in the Earth's plasma sheet boundary layer (PSBL), it was found that whistler waves driven in the PSBL are focused toward the central plasma sheet due to the global magnetotail inhomogeneities; this finding may help explain the observations of magnetic noise bursts in the tail (Burinskaya et al., 1993). In this paper the same phenomenon is examined, but this time a much more realistic model is used for the ion beam in the PSBL. While the PSBL has been modeled as a solid, homogeneous ion beams with a width of one Earth radius, observations and theoretical considerations have shown that PSBL ion beams actually have a decreasing velocity profile toward the plasma sheet and that the density of the beams within the PSBL can vary locally. We consider again the propagation and generation of electromagnetic waves but in the presence of fine structured ion beams in the PSBL. Our results show that whistler waves, generated quasi-parallel to the background magnetic field, can be trapped locally within small spatial regions where the ion beam density is enhanced compared to the density of the adjacent PSBL region. Wave spectra and nonlinear saturation mechanisms are discussed.
Burinskaya, T.↗
Characterization of Losses in Superconducting Radio-Frequency Cavities by Combined Temperature and Magnetic Field Mapping
Superconducting radio-frequency (SRF) cavities are one of the fundamental building blocks of modern particle accelerators. To achieve the highest quality factors (10 10 -10 11 ), SRF cavities are operated at liquid helium temperatures. Magnetic flux trapped on the surface of SRF cavities during cool-down below the critical temperature is one of the leading sources of residual RF losses. Instruments capable of detecting the distribution of trapped flux on the cavity surface are in high demand in order to better understand its relation to the cavity material, surface treatments and environmental conditions. We have designed, developed, and commissioned two novel diagnostic tools to measure the distribution of trapped flux at the surface of SRF cavities. One is a magnetic field scanning system (MFSS) which uses cryogenic Hall probes and anisotropic magnetoresistance sensors that fit the contour of a 1.3 GHz cavity. The second setup is a stationary, combined magnetic and temperature mapping system which uses AMR sensors and carbon resistor temperature sensors, covering the surface of a 3 GHz SRF cavity. The MFSS system revealed a non-uniform distribution of trapped flux on the cavities' surface, dependent on the magnitude of the applied magnetic field during field-cooling below the critical temperature. The MFSS shows that magnetic field scanning as a function of the RF field indicates redistribution of trapped flux at some locations. About ~ 33% of hot-spots observed by temperature mapping during high power RF tests overlapped with the high B-field spots. Almost all high B-field spots observed after field-cool were found to be overlapped on grain boundaries. A clear correlation between the hot- spot formed after quench and local trapped flux was found, providing insight on the RF dissipation of trap vortices. The combined B&T map system showed that the T-map system is capable of detecting hot-spots and quench location on the surface of the 3 GHz SRF cavity. Different distribution of trapped flux was measured after different cool-down and residual B-field, but, no variation in magnetic field distribution was observed during quench, possibly due to magnetic sensors being far from the quench location.
Parajuli, Ishwari↗
Passivation of Nickel Vacancy Defects in Nickel Oxide Solar Cells by Targeted Atomic Deposition of Boron
Localized trap states, which are deleterious to the performance of many solar-energy materials, often originate from the under-coordinated bonding associated with defects. Recently, the concept of targeted atomic deposition (TAD) was introduced as a process that permits the passivation of trap states using a vapor-phase precursor that selectively reacts with only the surface defect sites. In this work, we demonstrate the passivation of nickel oxide (NiO) with the TAD process using diborane gas for selective, low-temperature deposition of boron (B) under continuous flow in a chemical vapor deposition (CVD) system. NiO is a ubiquitous cathode material used in dye-sensitized solar cells (DSSCs), organic photovoltaic devices, and organo-lead halide perovskite solar cells. The deposition of B at 100 °C is shown to follow first-order kinetics, exhibiting saturation at a B to Ni atomic ratio of ~10%. Electrochemical measurements, combined with first-principles calculations, indicate that B passivates Ni vacancy defects by partially saturating the bonding of the oxygen atoms adjacent to the vacancy. p-Type DSSCs were fabricated using TAD-treated NiO and show a modest improvement in photovoltaic performance metrics. The results highlight the potential ubiquity of TAD passivation with a range of atomic precursors and vapor-phase processes.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Wavelength conversion through plasmon-coupled surface states
Surface states generally degrade semiconductor device performance by raising the charge injection barrier height, introducing localized trap states, inducing surface leakage current, and altering the electric potential. We show that the giant built-in electric field created by the surface states can be harnessed to enable passive wavelength conversion without utilizing any nonlinear optical phenomena. Photo-excited surface plasmons are coupled to the surface states to generate an electron gas, which is routed to a nanoantenna array through the giant electric field created by the surface states. The induced current on the nanoantennas, which contains mixing product of different optical frequency components, generates radiation at the beat frequencies of the incident photons. We utilize the functionalities of plasmon-coupled surface states to demonstrate passive wavelength conversion of nanojoule optical pulses at a 1550 nm center wavelength to terahertz regime with efficiencies that exceed nonlinear optical methods by 4-orders of magnitude.
42 ENGINEERING↗
Adaptive, problem-tailored variational quantum eigensolver mitigates rough parameter landscapes and barren plateaus
Abstract Variational quantum eigensolvers (VQEs) represent a powerful class of hybrid quantum-classical algorithms for computing molecular energies. Various numerical issues exist for these methods, however, including barren plateaus and large numbers of local minima. In this work, we consider the Adaptive, Problem-Tailored Variational Quantum Eiegensolver (ADAPT-VQE) ansätze, and examine how they are impacted by these local minima. We find that while ADAPT-VQE does not remove local minima, the gradient-informed, one-operator-at-a-time circuit construction accomplishes two things: First, it provides an initialization strategy that can yield solutions with over an order of magnitude smaller error compared to random initialization, and which is applicable in situations where chemical intuition cannot help with initialization, i.e., when Hartree-Fock is a poor approximation to the ground state. Second, even if an ADAPT-VQE iteration converges to a local trap at one step, it can still “burrow” toward the exact solution by adding more operators, which preferentially deepens the occupied trap. This same mechanism helps highlight a surprising feature of ADAPT-VQE: It should not suffer optimization problems due to barren plateaus and random initialization. Even if such barren plateaus appear in the parameter landscape, our analysis suggests that ADAPT-VQE avoids such regions by design.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗