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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Time-Dependent Complete Active Space Embedded in Polarizable Force Field

Electron correlation and environmental effects play important roles in electron dynamics and spectroscopic observables of chemical systems in condensed phase. In this paper, we present a time-dependent complete active space configuration interaction (TD-CASCI) approach embedded in a polaraizable force filed, MMPol. The present implementation of TD-CASCI/MMPol utilizes a direct matrix-vector contraction, allowing studies of large systems. This scheme is used to study the solvatochromic shift of coumarin 153 in methanol. The TD-CASCI/MMPol approach captures the double excitation character in the excited state wave function and accurately predicts the solvatochromic red-shift of coumarin 153 dye within the experimental range, outperforming linear response time-dependent density functional theory. The effect of using different reference orbitals for the TD-CASCI/MMPol simulation is also investigated, highlighting the need for an unbiased treatment of all electronic states in the energy range of interest.

Liu, Hongbin↗
DOE OSTI2016

SU-F-T-345: Quasi-Dead Beams: Clinical Relevance and Implications for Automatic Planning

Purpose: Beam direction selection for fixed-beam IMRT planning is typically a manual process. Severe dose-volume limits on critical structures in the thorax often result in atypical selection of beam directions as compared to other body sites. This work demonstrates the potential consequences as well as clinical relevance. Methods: 21 thoracic cases treated with 5–7 beam directions, 6 cases including non-coplanar arrangements, with fractional doses of 150–411cGy were analyzed. Endpoints included per-beam modulation scaling factor (MSF), variation from equal weighting, and delivery QA passing rate. Results: During analysis of patient-specific delivery QA a sub-standard passing rate was found for a single 5-field plan (90.48% of pixels evaluated passing 3% dose, 3mm DTA). During investigation it was found that a single beam demonstrated a MSF of 34.7 and contributed only 2.7% to the mean dose of the target. In addition, the variation from equal weighting for this beam was 17.3% absolute resulting in another beam with a MSF of 4.6 contributing 41.9% to the mean dose to the target; a variation of 21.9% from equal weighting. The average MSF for the remaining 20 cases was 4.0 (SD 1.8) with an average absolute deviation of 2.8% from equal weighting (SD 3.1%). Conclusion: Optimization in commercial treatment planning systems typically results in relatively equally weighted beams. Extreme variation from this can result in excessively high MSFs (very small segments) and potential decreases in agreement between planned and delivered dose distributions. In addition, the resultant beam may contribute minimal dose to the target (quasi-dead beam); a byproduct being increased treatment time and associated localization uncertainties. Potential ramifications exist for automatic planning algorithms should they allow for user-defined beam directions. Additionally, these quasi-dead beams may be embedded in the libraries for model-based systems potentially resulting in inefficient and less accurate deliveries.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Explaining and predicting human behavior and social dynamics in simulated virtual worlds: reproducibility, generalizability, and robustness of causal discovery methods

Ground Truth program was designed to evaluate social science modeling approaches using simulation test beds with ground truth intentionally and systematically embedded to understand and model complex Human Domain systems and their dynamics Lazer et al. (Science 369:1060–1062, 2020). Our multidisciplinary team of data scientists, statisticians, experts in Artificial Intelligence (AI) and visual analytics had a unique role on the program to investigate accuracy, reproducibility, generalizability, and robustness of the state-of-the-art (SOTA) causal structure learning approaches applied to fully observed and sampled simulated data across virtual worlds. In addition, we analyzed the feasibility of using machine learning models to predict future social behavior with and without causal knowledge explicitly embedded. In this paper, we first present our causal modeling approach to discover the causal structure of four virtual worlds produced by the simulation teams—Urban Life, Financial Governance, Disaster and Geopolitical Conflict. Our approach adapts the state-of-the-art causal discovery (including ensemble models), machine learning, data analytics, and visualization techniques to allow a human-machine team to reverse-engineer the true causal relations from sampled and fully observed data. We next present our reproducibility analysis of two research methods team’s performance using a range of causal discovery models applied to both sampled and fully observed data, and analyze their effectiveness and limitations. We further investigate the generalizability and robustness to sampling of the SOTA causal discovery approaches on additional simulated datasets with known ground truth. Our results reveal the limitations of existing causal modeling approaches when applied to large-scale, noisy, high-dimensional data with unobserved variables and unknown relationships between them. We show that the SOTA causal models explored in our experiments are not designed to take advantage from vasts amounts of data and have difficulty recovering ground truth when latent confounders are present; they do not generalize well across simulation scenarios and are not robust to sampling; they are vulnerable to data and modeling assumptions, and therefore, the results are hard to reproduce. Finally, when we outline lessons learned and provide recommendations to improve models for causal discovery and prediction of human social behavior from observational data, we highlight the importance of learning data to knowledge representations or transformations to improve causal discovery and describe the benefit of causal feature selection for predictive and prescriptive modeling.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

INTEGRATION OF PARTICLE-GAS SYSTEMS WITH STIFF MUTUAL DRAG INTERACTION

Numerical simulation of numerous mm/cm-sized particles embedded in a gaseous disk has become an important tool in the study of planet formation and in understanding the dust distribution in observed protoplanetary disks. However, the mutual drag force between the gas and the particles can become so stiff—particularly because of small particles and/or strong local solid concentration—that an explicit integration of this system is computationally formidable. In this work, we consider the integration of the mutual drag force in a system of Eulerian gas and Lagrangian solid particles. Despite the entanglement between the gas and the particles under the particle-mesh construct, we are able to devise a numerical algorithm that effectively decomposes the globally coupled system of equations for the mutual drag force, and makes it possible to integrate this system on a cell-by-cell basis, which considerably reduces the computational task required. We use an analytical solution for the temporal evolution of each cell to relieve the time-step constraint posed by the mutual drag force, as well as to achieve the highest degree of accuracy. To validate our algorithm, we use an extensive suite of benchmarks with known solutions in one, two, and three dimensions, including the linear growth and the nonlinear saturation of the streaming instability. We demonstrate numerical convergence and satisfactory consistency in all cases. Our algorithm can, for example, be applied to model the evolution of the streaming instability with mm/cm-sized pebbles at high mass loading, which has important consequences for the formation scenarios of planetesimals.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Voronoi cell analysis: The shapes of particle systems

Many physical systems can be studied as collections of particles embedded in space, often evolving in time. Natural questions arise concerning how to characterize these arrangements—are they ordered or disordered? If they are ordered, how are they ordered and what kinds of defects do they possess? Voronoi tessellations, originally introduced to study problems in pure mathematics, have become a powerful and versatile tool for analyzing countless problems in pure and applied physics. Here we explain the basics of Voronoi tessellations and the shapes that they produce and describe how they can be used to characterize many physical systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Angular momentum loss in the envelope-disk transition region of the HH 111 protostellar system: evidence for magnetic braking?

HH 111 is a Class I protostellar system at a distance of ∼400 pc, with the central source VLA 1 associated with a rotating disk deeply embedded in a flattened envelope. Here we present the observations of this system at ∼0.″6 (240 au) resolution in C{sup 18}O (J = 2 — 1) and a 230 GHz continuum obtained with the Atacama Large Millimeter/Submillimeter Array, and in SO (N{sub J} = 5{sub 6}−4{sub 5}) obtained with the Submillimeter Array. The observations show for the first time how a Keplerian rotating disk can be formed inside a flattened envelope. The flattened envelope is detected in C{sup 18}O, extending out to ≳2400 au from the VLA 1 source. It has a differential rotation, with the outer part (≳2000 au) better described by a rotation that has constant specific angular momentum, and the innermost part (≲160 au) by a Keplerian rotation. The rotationally supported disk is therefore relatively compact in this system, which is consistent with the dust continuum observations. Most interestingly, if the flow is in steady state, there is a substantial drop in specific angular momentum in the envelope–disk transition region from 2000 to 160 au, by a factor of ∼3. Such a decrease is not expected outside a disk formed from simple hydrodynamic core collapse, but can happen naturally if the core is significantly magnetized, because magnetic fields can be trapped in the transition region outside the disk by the ram pressure of the protostellar accretion flow, which can lead to efficient magnetic braking. In addition, SO shock emission is detected around the outer radius of the disk and could trace an accretion shock around the disk.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Silicon-Embedding Approaches to 3-D Toroidal Inductor Fabrication

This paper presents complementary-metal-oxide-semiconductor-compatible silicon-embedding techniques for on-chip integration of microelectromechanical-system devices with 3-D complex structures. By taking advantage of the "dead volume" within the bulk of the silicon wafer, functional devices with large profile can be embedded into the substrate without consuming valuable die area on the wafer surface or increasing the packaging complexity. Furthermore, through-wafer interconnects can be implemented to connect the device to the circuitry on the wafer surface. The key challenge of embedding structures within the wafer volume is processing inside deep trenches. To achieve this goal in an area-efficient manner, straight-sidewall trenches are desired, adding additional difficulty to the embedding process. Two approaches to achieve this goal are presented in this paper, i.e., a lithography-based process and a shadow-mask-based process. The lithography-based process utilizes a spray-coating technique and proximity lithography in combination with thick epoxy processing and laminated dry-film lithography. The shadow-mask-based process employs a specially designed 3-D silicon shadow mask to enable simultaneous metal patterning on both the vertical sidewall and the bottom surface of the trench during deposition, eliminating multiple lithography steps and reducing the process time. Both techniques have been demonstrated through the embedding of the topologically complex 3-D toroidal inductors into the silicon substrate for power supply on-chip (PwrSoC) applications. Embedded 3-D inductors that possess 25 turns and a diameter of 6 mm in a silicon trench of 300-mu m depth achieve overall inductances of 45-60 nH, dc resistances of 290-400 m Omega, and quality factors of 16-17.5 at 40-70 MHz.

Yu, XH↗
DOE OSTI2019

Chapter 16 - Simulating Discrete-Event Models in the Classic Worldviews: A New Approach to Simultaneous Events and Parallel Execution

This chapter describes a new approach to the activity scanning worldview of discrete-event simulation. With this new approach it becomes possible to realize activity scanning simulations with a parallel computer while resolving simultaneous events in a repeatable manner. The motivation for this approach is the two-phase simulation procedure intrinsic to cellular automata, coupled difference equations, and the discrete-event system specification. This new approach is introduced via an intuitively appealing construction of a new simulation procedure for activity scanning models, and this introduction is followed by an embedding of the new approach into the discrete-event system specification. In doing so, we illustrate a practical approach to distributed simulation and demonstrate how the proposed approach can be applied to the event scheduling and process-oriented worldviews.

Nutaro, James J.↗
DOE OSTI2017

An Integrated FDD System for HVAC&R Based on Virtual Sensors

According to the U.S Department of Energy, space heating, ventilation and air conditioning system account for 40% of residential primary energy use and for 30% of primary energy use in commercial buildings. A study released by the Energy Information Administration indicated that packaged air conditioners are widely used in 46% of all commercial buildings in the U.S. This study indicates that the annual cooling energy consumption related to the packaged air conditioner is about 160 trillion Btus. Therefore, an automated FDD system that can automatically detect and diagnose faults and evaluate fault impacts has the potential for improving energy efficiency along with reducing service costs and comfort complaints. The primary bottlenecks to diagnostic implementation in the field are the high initial costs of additional sensors. To prevent those limitations, virtual sensors with low cost measurements and simple models are developed to estimate quantities that would be expensive and or difficult to measure directly. The use of virtual sensors can reduce costs compared to the use of real sensors and provide additional information for economic assessment. The virtual sensor can be embedded in a permanently installed control or monitoring system and continuous monitoring potentially leads to early detection of faults. The virtual sensors of individual equipment components can be integrated to estimate overall diagnostic information using the output of each virtual sensor.

Kim, Woohyun↗
DOE OSTI2020

Embedding via the Exact Factorization Approach

We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. The method is exact in principle but the practical power lies in utilizing input from a low-level calculation on the entire system in a high-level method computed on a small fragment, as in other embedding methods. Here, the exact factorization approach defines an embedding Hamiltonian on the fragment. Further, various Hubbard models demonstrate that remarkably accurate ground-state energies are obtained over the full range of weak to strongly correlated systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Sensing Electrical Networks Securely & Economically (SENSE)

The growing adoption of distributed energy resources (DERs) like battery energy storage systems and roof top solar/PV and the rapid penetration of electric vehicles (EVs), the electric grid is undergoing a major transformation with elevated stress on legacy grid assets. Despite a lot of expenditure to address these challenges, both in dollars and manpower, utilities have not been able to receive the value that was promised. The gains have been most visible at the transmission and substation level, especially where the main objective was improving operational and economic efficiency for the utility. Improving visibility and control at a few select points enhances the existing and established paradigm of centralized command and control. With changing load patterns, load types and the overall transition to an “active grid”, the centralized control and coordination paradigm gets challenged. To address the challenges, a new architecture and mechanism is needed, one that supports decentralized control and decision making, extracting value streams at the grid edge, particularly as the changes are fueled by transitions occurring in the distribution system. To address this, a communications and data processing platform, “GAMMA” was developed and demonstrated through the project. At the heart of the platform, are distributed, intelligent edge nodes with sensing and compute capabilities, that can record and analyze information locally. They are embedded in sensors and actuators specific to different distribution system applications. Phase 1 of the project focused on developing novel sensor technology that can be used for monitoring utility pole top distribution transformers. The sensors were designed with the objective of being low-cost, communicating with the GAMMA cloud using novel “delay-tolerant” networking using Bluetooth and a secure mobile application. They were non-intrusive in nature so that they can be installed quickly in the field, resulting in overall low cost of deployment and operations. Following the successful completion of Phase 1, the team manufactured 100 units for a field demonstration in Phase 2. The field demonstration was carried out on two real feeder systems with the local utility partner. In total, 100 sensors were installed and operated over a period of 6 months in the state of Georgia. The platform is operational end to end, with the cloud infrastructure deployed on a distributed, serverless environment that can serve multiple data streams, an analytics engine and a portal to securely view the data from multiple assets. The data collected through the GAMMA Mobile Phone app showcased the viability of the novel delay tolerant networking architecture, and the data processing algorithms developed through the course of the project, were successful in extracting important information about the overall network, improving the utility’s visibility and situational awareness in the distribution feeder.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2019

Simulating a Mesoscale Convective System Using WRF with a New Spectral Bin Microphysics: Part 1: Hail vs Graupel

A modified Fast Spectral Bin Microphysics scheme (FSBM-2) embedded into the Weather Research and Forecasting Model (WRF) is used to simulate a mesoscale deep convective system observed during the Midlatitude Continental Convective Clouds Experiment (MC3E). FSBM-2 uses modified source codes as compared to the current FSBM (FSBM-1). In contrast to FSBM-1, FSBM-2 can simulate hail of several cm in diameter and includes additional processes such as spontaneous breakup of raindrops and aerosol regeneration by drop evaporation. It is shown that allowing large hail particles of diameters exceeding about 1 cm substantially increases the agreement between the simulated and observed squall-line structures both in the convective and stratiform regions. In contrast, if graupel particles are used to represent high-density hydrometeors in convective areas, the ratio of convective-to-stratiform areas diverges from the ratio seen in observations and maximum radar reflectivities are substantially underestimated. Analysis of snow size distributions in the stratiform area shows an important link between the ice crystals formed by homogeneous freezing in the convective area to ice particle number concentration in the stratiform region. Simulated raindrop size distributions in the stratiform area below the melting level from FSBM-2 show a good agreement with observations. The regeneration of CCN by droplet evaporation and detrainment of these CCN to the stratiform region increases the concentration of CCN there up to 8-9 km altitude; the additional CCN penetrate clouds and produce new droplets, leading to some convection intensification. Key words: Mesoscale convective systems (MCS), squall lines, spectral bin microphysics, large hail, in-cloud nucleation, size distributions of hydrometeors in MCS.

Shpund, Kobby↗
DOE OSTI2013

Effects of aqueous ammonia treatment on fiber’s surface morphology and enzymatic digestibility of empty fruit bunch fiber (EFBF)

This study was conducted to investigate the effects of aqueous ammonia reflux and soaked treatment on the fiber’s surface morphology and enzymatic digestibility of empty fruit bunch fiber (EFBF). The surface morphological changes of the fiber after aqueous ammonia treatment was linked to the sugars yield by enzymatic hydrolysis. The effectiveness of 6.25% aqueous ammonia treatment in improving enzymatic digestibility of EFBF was initially studied in reflux system and by soaking. The results showed that soaked treatment was more effective than reflux system. Further study on soaked treatment of EFBF was carried out by increasing the ammonia concentration to 12.50%. Soaking in aqueous ammonia was conducted at 30°C and 50°C for 24 hours. The results of enzymatic hydrolysis showed that sugar yield from EFBF soaked in 12.50% aqueous ammonia at 50°C was the highest. Approximately 242.91±15.50 mg/g EFBF of xylose and 320.49±28.31 mg/g EFBF of glucose were produced by the action of enzyme Cellic Ctec 2. Results of scanning electron microscopic showed that aqueous ammonia treatment by soaking had caused a more severe structural distortion on the fiber’s surface and higher removal of silica bodies that embedded on the fiber than those in reflux system. The changes on the fiber’s surface morphology were believed is the contributing factor that improved the enzymatic digestibility of EFBF after aqueous ammonia treatment.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

ALIGNMENT OF PROTOSTARS AND CIRCUMSTELLAR DISKS DURING THE EMBEDDED PHASE

Star formation proceeds via the collapse of a molecular cloud core over multiple dynamical timescales. Turbulence within cores results in a spatially non-uniform angular momentum of the cloud, causing a stochastic variation in the orientation of the disk forming from the collapsing material. In the absence of star-disk angular momentum coupling, such disk-tilting would provide a natural mechanism for the production of primordial spin-orbit misalignments in the resulting planetary systems. However, owing to high accretion rates in the embedded phase of star formation, the inner edge of the circumstellar disk extends down to the stellar surface, resulting in efficient gravitational and accretional angular momentum transfer between the star and the disk. Here, we demonstrate that the resulting gravitational coupling is sufficient to suppress any significant star-disk misalignment, with accretion playing a secondary role. The joint tilting of the star-disk system leads to a stochastic wandering of star-aligned bipolar outflows. Such wandering widens the effective opening angle of stellar outflows, allowing for more efficient clearing of the remainder of the protostar's gaseous envelope. Accordingly, the processes described in this work provide an additional mechanism responsible for sculpting the stellar initial mass function.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Accelerating Embedding Potential Optimization by Reconstructing the Pseudo-Valence Electron Density

Density functional embedding theory (DFET) enables use of electronic structure methods with higher accuracy than density functional theory in a local region, with applications thus far ranging from (photo/electro)catalysis to reactions in solution. DFET partitions a large collection of atoms into smaller groups that interact via a shared embedding (interaction) potential V emb , determined via functional optimization. The optimized effective potential (OEP) process used to optimize V emb is time-consuming and becomes a computational bottleneck due to sharp, oscillating features of V emb near nuclei. Here, similar to pseudopotential theory, by reconstructing electron densities used in the OEP process from smoother pseudo-valence-only (PVO) electron densities as proxies for total densities of the full system and subsystems, we can retain accuracy in the embedded electronic structure calculations while potentially reducing the overhead of V emb construction, within the projector augmented-wave (PAW) formalism. We explore three different chemical reactions as exemplars to test PVO–DFET, namely, H 2 dissociative adsorption on a Cu(111) surface, H 2 O adsorption on a Pt(111) surface, and aqueous [Ca 2+ –SO 4 2– ] ion-pair formation. The PVO approximation works well for all three systems with minimal loss of accuracy (∼10–70 meV error relative to the original exact-derivative (ED) approach) while accelerating V emb generation for the Cu and Pt systems respectively by 20× and 5×. Given proper numerical convergence parameters, the spatial distributions of differences between PVO- and ED-based V emb outside the core regions are small, explaining the exceptional agreement between the two approaches. Finally, we anticipate that this more efficient PVO–DFET approximation will be useful whenever computation of V emb is much more expensive than subsequent embedded high-level electron correlation calculations.

approximation↗
DOE OSTI2019

Deep Conservation: A latent dynamics model for exact satisfaction of physical conservation laws [Report]

This work proposes an approach for latent dynamics learning that exactly enforces physical conservation laws. The method comprises two steps. First, we compute a low-dimensional embedding of the high-dimensional dynamical-system state using deep convolutional autoencoders. This defines a low-dimensional nonlinear manifold on which the state is subsequently enforced to evolve. Second, we define a latent dynamics model that associates with a constrained optimization problem. Specifically, the objective function is defined as the sum of squares of conservation-law violations over control volumes in a finite-volume discretization of the problem; nonlinear equality constraints explicitly enforce conservation over prescribed subdomains of the problem. The resulting dynamics model—which can be considered as a projection-based reduced-order model—ensures that the time-evolution of the latent state exactly satisfies conservation laws over the prescribed subdomains. In contrast to existing methods for latent dynamics learning, this is the only method that both employs a nonlinear embedding and computes dynamics for the latent state that guarantee the satisfaction of prescribed physical properties. Numerical experiments on a benchmark advection problem illustrate the method's ability to significantly reduce the dimensionality while enforcing physical conservation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

The Hamiltonian property of the flow of singular trajectories

Pontryagin's maximum principle reduces optimal control problems to the investigation of Hamiltonian systems of ordinary differential equations with discontinuous right-hand side. An optimal synthesis is the totality of solutions to this system with a fixed terminal (or initial) condition, which fill a region in the phase space one-to-one. In the construction of optimal synthesis, singular trajectories that go along the discontinuity surface N of the right-hand side of the Hamiltonian system of ordinary differential equations, are crucial. The aim of the paper is to prove that the system of singular trajectories makes up a Hamiltonian flow on a submanifold of N. In particular, it is proved that the flow of singular trajectories in the problem of control of the magnetized Lagrange top in a variable magnetic field is completely Liouville integrable and can be embedded in the flow of a smooth superintegrable Hamiltonian system in the ambient space. Bibliography: 17 titles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Triggering collapse of the presolar dense cloud core and injecting short-lived radioisotopes with a shock wave. III. Rotating three-dimensional cloud cores

A key test of the supernova triggering and injection hypothesis for the origin of the solar system's short-lived radioisotopes is to reproduce the inferred initial abundances of these isotopes. We present here the most detailed models to date of the shock wave triggering and injection process, where shock waves with varied properties strike fully three-dimensional, rotating, dense cloud cores. The models are calculated with the FLASH adaptive mesh hydrodynamics code. Three different outcomes can result: triggered collapse leading to fragmentation into a multiple protostar system; triggered collapse leading to a single protostar embedded in a protostellar disk; or failure to undergo dynamic collapse. Shock wave material is injected into the collapsing clouds through Rayleigh-Taylor fingers, resulting in initially inhomogeneous distributions in the protostars and protostellar disks. Cloud rotation about an axis aligned with the shock propagation direction does not increase the injection efficiency appreciably, as the shock parameters were chosen to be optimal for injection even in the absence of rotation. For a shock wave from a core-collapse supernova, the dilution factors for supernova material are in the range of ∼10{sup –4} to ∼3 × 10{sup –4}, in agreement with recent laboratory estimates of the required amount of dilution for {sup 60}Fe and {sup 26}Al. We conclude that a type II supernova remains as a promising candidate for synthesizing the solar system's short-lived radioisotopes shortly before their injection into the presolar cloud core by the supernova's remnant shock wave.

79 ASTRONOMY AND ASTROPHYSICS↗