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DOE OSTI2022

A deep learning-enhanced framework for multiphysics joint inversion

Joint inversion has drawn considerable attention due to the availability of multiple geophysical data sets, ever-increasing computational resources, the development of advanced algorithms, and its ability to reduce inversion uncertainty. A key issue of joint inversion is to develop effective strategies to link different geophysical data in a unified mathematical framework, in which the information obtained from different models can complement each other. We have developed a deep learning-enhanced joint inversion framework to simultaneously reconstruct different physical models by fusing different types of geophysical data. Traditionally, structure similarity constraints are pursued by joint inversion algorithms using manually crafted formulations (e.g., cross gradient). The constraint is constructed by a deep neural network (DNN) during the learning process. The framework is designed to combine the DNN and a traditional independent inversion workflow and improve the joint inversion result iteratively. The network can be easily extended to incorporate multiphysics without structural changes. Numerical experiments on the joint inversion of 2D DC resistivity data and seismic traveltime are used to validate our method. In addition, this learning-based framework demonstrates excellent generalization abilities when tested on data sets using different geologic structures. It also can handle different sensing configurations and nonconforming discretization.

Geochemistry & Geophysics↗

DOE OSTI2021

Nucleon-pair coupling scheme in Elliott's SU(3) model

Elliott's SU(3) model is at the basis of the shell-model description of rotational motion in atomic nuclei. Here we demonstrate that SU(3) symmetry can be realized in a truncated shell-model space if constructed in terms of a sufficient number of collective S, D, G,...pairs (i.e., with angular momentum zero, two, four,...) and if the structure of the pairs is optimally determined either by a conjugate-gradient minimization method or from a Hartree-Fock intrinsic state. We illustrate the procedure for six protons and six neutrons in the pf (sdg) shell and exactly reproduce the level energies and electric quadrupole properties of the ground-state rotational band with SDG (SDGI) pairs. The SD-pair approximation without significant renormalization, on the other hand, cannot describe the full SU(3) collectivity. A mapping from Elliott's fermionic SU(3) model to systems with s, d, g,... bosons provides insight into the existence of a decoupled collective subspace in terms of S, D, G,... pairs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1982

The effect of small temperature gradients on flow in a continuous flow electrophoresis chamber

Continuous flow electrophoresis employs an electric field to separate biological cells suspended in a flowing liquid buffer solution. Good separations based on differences in electrophoretic mobility are obtained only when a unidirectional flow is maintained. The desired flow has a parabolic structure in the narrow dimension of the chamber and is uniform acros the width, except near the edges where the no-slip condition prevails. However, because of buoyancy, very small laterall or axial temperature gradients deform the flow significantly. The results of experiments conducted with a specially instrumented chamber show the origin and structure of the buoyancy-driven perturbations. It is found that very small temperature gradients can disturb the flow significantly, as was predicted by earlier theoretical work.

Rhodes, P. H.↗

DOE OSTI2020

Full Concentration Gradient-Tailored Li-Rich Layered Oxides for High-Energy Lithium-Ion Batteries

Lithium-rich layered oxides (LLOs) are prospective cathode materials for next-generation lithium-ion batteries (LIBs), but severe voltage decay and energy attenuation with cycling still hinder their practical applications. In this study, a series of full concentration gradient-tailored agglomerated-sphere LLOs are designed with linearly decreasing Mn and linearly increasing Ni and Co from the particle center to the surface. The gradient-tailored LLOs exhibit noticeably reduced voltage decay, enhanced rate performance, improved cycle stability, and thermal stability. Without any material modifications or electrolyte optimizations, the gradient-tailored LLO with medium-slope shows the best electrochemical performance, with a very low average voltage decay of 0.8 mV per cycle as well as a capacity retention of 88.4% within 200 cycles at 200 mA g –1 . These excellent findings are due to spinel structure suppression, electrochemical stress optimization, and Jahn-Teller effect inhibition. Further investigation shows that the gradient-tailored LLO reduces the thermal release percentage by as much as about 41% when the battery is charged to 4.4 V. This study provides an effective method to suppress the voltage decay of LLOs for further practical utilization in LIBs and also puts forward a bulk-structure design strategy to prepare better electrode materials for different rechargeable batteries.

36 MATERIALS SCIENCE↗

NASA NTRS1994

Multidisciplinary design optimization using genetic algorithms

Multidisciplinary design optimization (MDO) is an important step in the conceptual design and evaluation of launch vehicles since it can have a significant impact on performance and life cycle cost. The objective is to search the system design space to determine values of design variables that optimize the performance characteristic subject to system constraints. Gradient-based optimization routines have been used extensively for aerospace design optimization. However, one limitation of gradient based optimizers is their need for gradient information. Therefore, design problems which include discrete variables can not be studied. Such problems are common in launch vehicle design. For example, the number of engines and material choices must be integer values or assume only a few discrete values. In this study, genetic algorithms are investigated as an approach to MDO problems involving discrete variables and discontinuous domains. Optimization by genetic algorithms (GA) uses a search procedure which is fundamentally different from those gradient based methods. Genetic algorithms seek to find good solutions in an efficient and timely manner rather than finding the best solution. GA are designed to mimic evolutionary selection. A population of candidate designs is evaluated at each iteration, and each individual's probability of reproduction (existence in the next generation) depends on its fitness value (related to the value of the objective function). Progress toward the optimum is achieved by the crossover and mutation operations. GA is attractive since it uses only objective function values in the search process, so gradient calculations are avoided. Hence, GA are able to deal with discrete variables. Studies report success in the use of GA for aircraft design optimization studies, trajectory analysis, space structure design and control systems design. In these studies reliable convergence was achieved, but the number of function evaluations was large compared with efficient gradient methods. Applicaiton of GA is underway for a cost optimization study for a launch-vehicle fuel-tank and structural design of a wing. The strengths and limitations of GA for launch vehicle design optimization is studied.

Unal, Resit↗

DOE OSTI2021

Optical response and band structure of LiCoO 2 including electron-hole interaction effects

The optical response functions and band structures of LiCoO 2 are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QSGW (with G for Green's function and W for screened Coulomb interaction) without and with ladder diagrams ($QSG\hat{W}$) and the Bethe Salpeter Equation (BSE) approach. The QSGW method is found to strongly overestimate the band gap and electron-hole or excitonic effects are found to be important. They lower the quasiparticle gap by only about 11~\% but the lowest energy peaks in absorption are found to be excitonic in nature. The contributions from different band to band transitions and the relation of excitons to band-to-band transitions are analyzed. Finally, the excitons are found to be strongly localized. Finally, a comparison to experimental data is presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2002

A geostatistical analysis of small-scale spatial variability in bacterial abundance and community structure in salt marsh creek bank sediments

Small-scale variations in bacterial abundance and community structure were examined in salt marsh sediments from Virginia's eastern shore. Samples were collected at 5 cm intervals (horizontally) along a 50 cm elevation gradient, over a 215 cm horizontal transect. For each sample, bacterial abundance was determined using acridine orange direct counts and community structure was analyzed using randomly amplified polymorphic DNA fingerprinting of whole-community DNA extracts. A geostatistical analysis was used to determine the degree of spatial autocorrelation among the samples, for each variable and each direction (horizontal and vertical). The proportion of variance in bacterial abundance that could be accounted for by the spatial model was quite high (vertical: 60%, horizontal: 73%); significant autocorrelation was found among samples separated by 25 cm in the vertical direction and up to 115 cm horizontally. In contrast, most of the variability in community structure was not accounted for by simply considering the spatial separation of samples (vertical: 11%, horizontal: 22%), and must reflect variability from other parameters (e.g., variation at other spatial scales, experimental error, or environmental heterogeneity). Microbial community patch size based upon overall similarity in community structure varied between 17 cm (vertical) and 35 cm (horizontal). Overall, variability due to horizontal position (distance from the creek bank) was much smaller than that due to vertical position (elevation) for both community properties assayed. This suggests that processes more correlated with elevation (e.g., drainage and redox potential) vary at a smaller scale (therefore producing smaller patch sizes) than processes controlled by distance from the creek bank. c2002 Federation of European Microbiological Societies. Published by Elsevier Science B.V. All rights reserved.

Non-NASA Center↗

DOE OSTI2022

Microbial and Environmental Processes Shape the Link between Organic Matter Functional Traits and Composition

Dissolved organic matter (DOM) is a large and complex mixture of molecules that fuels biogeochemical reaction in virtually all ecosystems on Earth. However, the relative importance of deterministic and stochastic processes in structuring DOM composition remains poorly characterized. Here we develop a framework for partitioning molecular composition based on key molecular traits, including lability vs. recalcitrance and activity vs. inactivity. Within this framework, we examine the ecological processes governing the assembly of DOM fractions by deploying aquatic microcosms on mountainsides that span gradients of temperature and nutrient loading in subtropical and subarctic ecosystems. Across study regions, deterministic and stochastic processes primarily structure active and inactive fractions, respectively. However, recalcitrant molecules are more deterministically assembled than labile molecules in the inactive fraction. Deterministic processes leading to variable selection generally exhibit more variation across the energy supply gradient for inactive fractions, and their importance increases with energy supply for recalcitrant molecules in both active and inactive fractions. Together, our results indicate that active and inactive fractions of DOM assemblages are structured by contrasting ecological processes, and their recalcitrant components are sensitive to global change. In conclusion, our framework opens new avenues to understand the assembly and turnover of DOM in a changing world, which can be used to predict carbon cycling at local to global scales.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Structural and dynamic properties of solvated hydroxide and hydronium ions in water from ab initio modeling

Predicting the asymmetric structure and dynamics of solvated hydroxide and hydronium in water from ab initio molecular dynamics (AIMD) has been a challenging task. The difficulty mainly comes from a lack of accurate and efficient exchange–correlation functional in elucidating the amphiphilic nature and the ubiquitous proton transfer behaviors of the two ions. By adopting the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation functional in AIMD simulations, we systematically examine the amphiphilic properties, the solvation structures, the electronic structures, and the dynamic properties of the two water ions. In particular, we compare these results to those predicted by the PBE0-TS functional, which is an accurate yet computationally more expensive exchange–correlation functional. We demonstrate that the general-purpose SCAN functional provides a reliable choice for describing the two water ions. Specifically, in the SCAN picture of water ions, the appearance of the fourth and fifth hydrogen bonds near hydroxide stabilizes the pot-like shape solvation structure and suppresses the structural diffusion, while the hydronium stably donates three hydrogen bonds to its neighbors. We apply a detailed analysis of the proton transfer mechanism of the two ions and find the two ions exhibit substantially different proton transfer patterns. In conclusion, our AIMD simulations indicate that hydroxide diffuses more slowly than hydronium in water, which is consistent with the experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Detection of stratosphere troposphere exchange in cut-off low systems

The Aberystwyth MST radar has been used as part of the TOASTE program to study the structure of the tropopause in cut-off-low system with an aim to identifying regions where stratosphere-troposphere exchange are taking place. Theory predicts that the vertical gradient in reflected power is proportional to the static stability of the reflecting region, and should therefore resolve tropopause structure. Comparisons of MST power profiles with radiosonde data are presented and show good agreement, revealing regions of indefinite tropopauses, where stratosphere-troposphere exchange is thought to take place. The continuous nature of MST data allows an estimation of the size of these regions.

Price, Jeremy D.↗

NASA NTRS1993

Structure identification in fuzzy inference using reinforcement learning

In our previous work on the GARIC architecture, we have shown that the system can start with surface structure of the knowledge base (i.e., the linguistic expression of the rules) and learn the deep structure (i.e., the fuzzy membership functions of the labels used in the rules) by using reinforcement learning. Assuming the surface structure, GARIC refines the fuzzy membership functions used in the consequents of the rules using a gradient descent procedure. This hybrid fuzzy logic and reinforcement learning approach can learn to balance a cart-pole system and to backup a truck to its docking location after a few trials. In this paper, we discuss how to do structure identification using reinforcement learning in fuzzy inference systems. This involves identifying both surface as well as deep structure of the knowledge base. The term set of fuzzy linguistic labels used in describing the values of each control variable must be derived. In this process, splitting a label refers to creating new labels which are more granular than the original label and merging two labels creates a more general label. Splitting and merging of labels directly transform the structure of the action selection network used in GARIC by increasing or decreasing the number of hidden layer nodes.

Berenji, Hamid R.↗

NASA NTRS2023

Assessment of Pseudoshock Models Against Experiment in a Low-Aspect-Ratio Isolator

A highly confined shock train is investigated in a direct-connect isolator facility with a Mach 2 inflow and a constant-area low-aspect-ratio rectangular test section. High-speed schlieren imaging, wall static pressure measurements, surface oil-flow visualization, and particle image velocimetry from this isolator are synthesized into a three-dimensional schematic of the shock train structure. Against this, the prevailing pseudoshock models in the literature are assessed to evaluate the validity of their underlying assumptions. None of the prevailing pseudoshock models are found to simultaneously model the pressure and Mach number profiles, indicating a gap in the model formation and underlying assumptions when applied to the experimental isolator of interest. The presence of distortion in the isolator flowfield, such as a wall-bounded vortex, is found to skew the structure of the shock train, altering the strength and distribution of the compressive pressure gradient. It is further observed that the separated flow morphology surrounding the shock train is not monolithic, as is typically assumed, adjusting the balance of compressive forces within the shock cells. These findings lead to the conclusion that existing flux-conserved modeling approaches require modification to be effective in distorted and highly confined cases, including closure models that capture the three-dimensional distorted structure of the approach flow and its evolution along the shock train.

Shock Train↗

NASA NTRS1992

Flexural analysis of uplifted rift flanks on Venus

Knowledge of the thermal structure of a planet is vital to a thorough understanding of its general scheme of tectonics. Since no direct measurements of heat flow or thermal gradient are available for Venus, most estimates have been derived from theoretical considerations or by analog with the Earth. The flexural response of the lithosphere to applied loads is sensitive to regional thermal structure. Under the assumption that the yield strength as a function of depth can be specified, the temperature gradient can be inferred from the effective elastic plate thickness. Previous estimates of the effective elastic plate thickness of Venus range from 11-18 km for the foredeep north of Uorsar Rupes to 30-60 km for the annular troughs around several coronae. Thermal gradients inferred for these regions are 14-23 K km(exp -1) and 4-9 K km(exp -1) respectively. In this study, we apply the same techniques to investigate the uplifted flanks of an extensional rift. Hypotheses for the origin of uplifted rift flanks on Earth include lateral transport of heat from the center of the rift, vertical transport of heat by small-scale convection, differential thinning of the lithosphere, dynamical uplift, and isostatic response to mechanical uploading of the lithosphere. The 1st hypothesis is considered the dominant contributor to terrestrial rift flanks lacking evidence for volcanic activity, particularly for rift structures that are no longer active. In this study, we model the uplifted flanks of a venusian rift as the flexural response to a vertical end load.

Evans, Susan A.↗

NASA NTRS1997

Structures in Ionospheric Number Density and Velocity Associated with Polar Cap Ionization Patches

Spectral characteristics of polar cap F region irregularities on large density gradients associated with polar ionization patches are studied using in situ measurements made by the Dynamics Explorer 2 (DE 2) spacecraft. The 18 patches studied in this paper were identified by the algorithm introduced by Coley and Heelis, and they were encountered during midnight-noon passes of the spacecraft. Density and velocity spectra associated with these antisunward convecting patches are analyzed in detail. Observations indicate the presence of structure on most patches regardless of the distance between the patch and the cusp where they are believed to develop. Existence of structure on both leading and trailing edges is established when such edges exist. Results, which show no large dependence of Delta N/N power on the sign of the edge gradient del N, do not allow the identification of leading and trailing edges of the patch. The Delta N/N is an increasing function of gradient del N regardless of the sign of the gradient. The correlation between Delta N/N and Delta V is generally poor, but for a given intensity in Delta V, Delta N/N maximizes in regions of large gradients in N. There is evidence for the presence of unstructured patches that seem to co-exist with unstructured horizontal velocities. Slightly smaller spectral indices for trailing edges support the presence of the E X B drift instability. Although this instability is found to be operating in some cases, results suggest that stirring may be a significant contributor to kilometer-size structures in the polar cap.

Kivanc, O.↗

NASA NTRS1984

Studies of Atmospheric Water in Storms with the Nimbus 7 Scanning Multichannel Microwave Radiometer

The new tools for the study of midlattitude cyclones by atmospheric water channels of the scanning multichannel microwave radiometer (SMMR) on Nimbus 7, were discussed. The integrated atmospheric water vapor, total cloud liquid water and rain data were obtained from the Nimbus 7 Scanning Multichannel Microwave Radiometer (SMMR). The frontal structure of several midlattitude cyclones over the North Pacific Ocean as they approached the West Coast of North America were studied. It is found that fronts are consistently located at the leading edge of the strongest gradient in integrated water vapor. The cloud liquid water content has patterns which are consistent with the structure seen in visible and infrared imagery. The rain distribution is a good indicator of frontal location. It is concluded that the onset of rain on the coast can be forecast accurately by simple advection of the SMMR observed rain areas.

Katsaros, K. B.↗

NASA NTRSDate not supplied

Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning

The ability to perform ab initio molecular dynamics simulations using potential energy surfaces provided by quantum computers would open the door to virtually exact dynamics for a variety of chemical and biochemical systems, with impacts on catalysis and biophysics. Nonetheless, performing molecular dynamics on surfaces produced by quantum hardware has been hampered by the noisy energies typically produced by quantum computers and challenges associated with computing gradients and scaling to large systems interest. A recent set of advances in machine learning, known as transfer learning, provides a new path forward for molecular dynamics simulations on quantum hardware. Transfer learning offers a workaround, where one first trains models on larger, less accurate classical datasets and then refines them on smaller, more accurate quantum datasets. We explore this approach by training machine learning models to predict a molecule's potential energy based on its geometric structure using Behler-Parrinello neural networks. When successfully trained, the model enables energy gradient predictions necessary for dynamic simulations. To reduce the quantum resources needed, the model is initially trained with data derived from classical density functional theory and subsequently refined with a smaller dataset obtained from a variational quantum eigensolver optimization of the unitary coupled cluster ansatz. We show that this approach significantly reduces the size of the needed quantum training dataset while capturing the high accuracies needed within quantum chemistry simulations. The success of this two-step training method opens more opportunities to apply machine learning models on quantum data, a significant stride towards efficient quantum-classical hybrid computational models.

quantum computing↗

NASA NTRS1976

Stellar occultation spikes as probes of atmospheric structure and composition

The characteristics of spikes observed in occultation light curves of Beta Scorpii by Jupiter are discussed in terms of the gravity-gradient model. The occultation of Beta Sco by Jupiter on May 13, 1971, is reviewed, and the gravity-gradient model is defined as an isothermal atmosphere of constant composition in which the refractivity is a function only of the radial coordinate from the center of refraction, which is assumed to lie parallel to the local gravity gradient. The derivation of the occultation light curve in terms of the atmosphere, the angular diameter of the occulted star, and the occultation geometry is outlined. It is shown that analysis of the light-curve spikes can yield the He/H2 concentration ratio in a well-mixed atmosphere, information on fine-scale atmospheric structure, high-resolution images of the occulted star, and information on ray crossing. Observational limits are placed on the magnitude of horizontal refractivity gradients, and it is concluded that the spikes are the result of local atmospheric density variations: atmospheric layers, density waves, or turbulence.

Elliot, J. L.↗

DOE OSTI2026

Evaluation of thermal energy storage for central receiver concentrating solar power plants under charging cycles through structural assessment

Electricity production by concentrated solar power (CSP) systems has stood out among energy transition alternatives due to their large generation capacity (between 30 MW and 400 MW) and high capacity factor (80%) when incorporating thermal storage systems (TES). Although TES tanks in operation worldwide are made of austenitic steels with remarkable mechanical and anticorrosive properties, operational failures have been reported due to low-cycle fatigue, creep, and the abrupt release of residual stresses generated during tank manufacturing. A critical operation for salt tanks is the initial daily charging operation, given the low fluid level and the thermal gradients between the inventory and the salt entering the tank. This study presents a structural simulation of a 39.6 m-diameter molten salt tank for central receiver CSP plants, accounting for temperature and pressure variations during charging and different sparger ring inlet configurations. The initial pre-stressed condition of the floor, resulting from the manufacture of welded plates, is used as a boundary condition. The fatigue and creep life analyses were performed in accordance with the ASME BPVC and API standards. It was found that the tank's floor is in a less favourable mechanical condition than the wall, due to its initial manufacturing condition and the maximum temperature differences during charging. A critical zone was identified in an area affected by residual stress on the floor and under the sparger ring. The baseline sparger ring configuration, with 52 2-inch-diameter orifices and a flow direction of 90 degrees , results in an average floor stress of approximately 25 MPa and creep damage after 1.2 years of tank operation.

14 SOLAR ENERGY↗