SEARCH · Search NASA

Results for “configurational complexity”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 181 records · Page 10

All sources NASA NTRS DOE OSTI

DOE OSTI2021

Systems and methods for rapid processing and storage of data

Systems and methods of building massively parallel computing systems using low power computing complexes in accordance with embodiments of the invention are disclosed. A massively parallel computing system in accordance with one embodiment of the invention includes at least one Solid State Blade configured to communicate via a high performance network fabric. In addition, each Solid State Blade includes a processor configured to communicate with a plurality of low power computing complexes interconnected by a router, and each low power computing complex includes at least one general processing core, an accelerator, an I/O interface, and cache memory and is configured to communicate with non-volatile solid state memory.

Stalzer, Mark A.↗

DOE OSTI2024

A regularized-interface method as a unified formulation for simulations of high-pressure multiphase flows

The injection of multi-species fluids into high-pressure and high-temperature environments beyond the species' critical points is commonly found in engineering applications. At these conditions, for immiscible species, both subcritical interfacial dynamics and supercritical mixing can coexist due to variations in temperature around the mixture critical point. The modeling of these complex transcritical phenomena for large-scale configurations is so far not possible. To address this issue, we propose the Regularized-Interface Method (RIM) as a unified formulation that can describe both sub- and supercritical processes as well as the transition between them. The proposed method is derived via filtering of the nanoscale interface-resolving formulation based on van der Waals' linear gradient theory. Thus, this approach allows for the consistent modeling of interfacial dynamics that vanishes at supercritical conditions, while significantly reducing the temporal and spatial resolution constraints of the original nanoscale formulation. The resulting RIM formulation is examined in interface-capturing simulations of sub-, trans-, and supercritical fuel injection processes, involving droplets and jets. Furthermore, these results highlight the importance of resolving spatio-temporal transitions from subcritical interfacial dynamics to supercritical mixing in high-pressure multiphase simulations, in contrast to commonly employed diffused-interface methods, where interfacial dynamics are often neglected.

Interface capturing↗

DOE OSTI2026

Constellation: The autonomous control and data acquisition system for dynamic experimental setups

The operation of instruments and detectors in laboratory or beamline environments presents a complex challenge, requiring stable operation of multiple concurrent devices, often controlled by separate hardware and software solutions. These environments frequently undergo modifications, such as the inclusion of different auxiliary devices depending on the experiment or facility, adding further complexity. The successful management of such dynamic configurations demands a flexible and robust system capable of controlling data acquisition, monitoring experimental setups, enabling seamless reconfiguration, and integrating new devices with limited effort. This paper presents Constellation, a flexible and network-distributed control and data acquisition software framework tailored to laboratory and beamline environments, that addresses the limitations of existing solutions. The framework is designed with a focus on extensibility, providing a streamlined interface for instrument integration. It supports efficient system setup via network discovery mechanisms, promotes stability through autonomous operational features, and provides comprehensive documentation and supporting tools for operators and application developers such as controllers and logging interfaces. At the core of the architectural design is the autonomy of the individual components, called satellites, which can make independent decisions about their operation and communicate these decisions to other components. This paper introduces the design principles and framework architecture of Constellation, presents the available graphical user interfaces, shares insights from initial successful deployments, and provides an outlook on future developments and applications.

Autonomy↗

DOE OSTI2020

Molecular dynamics simulations for glass transition temperature predictions of polyhydroxyalkanoate biopolymers

Polyhydroxyalkanoates (PHAs) represent an emerging class of biosynthetic and biodegradable polyesters that exhibit considerable potential to replace petroleum-based plastics towards a sustainable future. Despite the promise, general structure–property mappings within this class of polymers remain largely unexplored. An efficient exploration of this vast chemical space calls for the development and validation of predictive methods for accurate estimation of a diverse range of properties for PHA-based polymers. Towards this aim, we present and validate in this work the results of our molecular dynamics (MD) simulation based approach aimed at predicting glass transition temperatures (T g ) of PHA-based polymers. Since generally available and widely used polymer forcefields exhibit a relatively poor performance for T g predictions, we have developed a new forcefield by modifying the polymer consistent force field (PCFF) via refining a selected set of torsion potentials of the polymer backbone using accurate density functional theory (DFT) computations. After carefully assessing the dependence of critical simulation parameters, such as, polymer chain length, number of polymer chains, supercell size, and thermal quenching rate used in the simulation, the applicability and transferability of the modified PCFF (mPCFF) is demonstrated by directly comparing the computed T g predictions of various polymers with different chemistries, polymer side chain lengths and functional groups forming the polymer side chains against the respective experimentally measured values. Furthermore, the transport properties such as self-diffusion coefficient and viscosity are computationally determined and their well-known correlation with the target properties is demonstrated. Lastly, we have employed the developed approach to predict T g values for a number of yet-to-be-synthesized PHA-based polymers with a diverse set of functional groups in the polymer side chains. The results are further rationalized by correlating the predicted T g values with the inter-chain H-bond formation tendencies of the different side chain functional groups. This work represents an important first step towards computationally guided design of PHA-based functional polymers and opens up new directions for a systematic investigation of composition- and configuration-dependent structure–property relationships in more complex binary and ternary copolymer systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Magnetic and dielectric property control in the multivalent nanoscale perovskite Eu 0.5 Ba 0.5 TiO 3

We report nanoscale Eu 0.5 Ba 0.5 TiO 3 , a multiferroic in the bulk and candidate in the search to quantify the electric dipole moment of the electron. Eu 0.5 Ba 0.5 TiO 3 , in the form of nanoparticles and other nanostructures is interesting for nanocomposite integration, biomedical imaging and fundamental research, based upon the prospect of polarizability, f-orbital magnetism and tunable optical/radio luminescence. We developed a [non-hydrolytic]sol–[H 2 O-activated]gel route, derived from in-house metallic Ba (s) /Eu (s) alkoxide precursors and Ti{(OCH(CH 3 ) 2 } 4 . Two distinct nanoscale compounds of Ba:Ti:Eu with the parent perovskite crystal structure were produced, with variable dielectric, magnetic and optical properties, based on altering the oxidizing/reducing conditions. Eu 0.5 Ba 0.5 TiO 3 prepared under air/O 2 atmospheres produced a spherical core–shell nanostructure (30–35 nm), with perovskite Eu 0.5 Ba 0.5 TiO 3 nanocrystal core-insulating oxide shell layer (~3 nm), presumed a pre-pyrochlore layer abundant with Eu 3+ . Fluorescence spectroscopy shows a high intensity 5 D 0 → 7 F 2 transition at 622 nm and strong red fluorescence. The core/shell structure demonstrated excellent capacitive properties: assembly into dielectric thin films gave low conductivity (2133 GΩ mm -1 ) and an extremely stable, low loss permittivity of ε eff ~25 over a wide frequency range (tan δ < 0.01, 100 kHz–2 MHz). Eu 0.5 Ba 0.5 TiO 3 prepared under H 2 /argon produced more irregular shaped nanocrystals (20–25) nm, with a thin film permittivity around 4 times greater ( ε eff 101, tan δ < 0.05, 10 kHz–2 MHz, σ ~59.54 kΩ mm -1 ). Field-cooled magnetization values of 0.025 emu g -1 for EBTO-Air and 0.84 emu g -1 for EBTO-Argon were observed. X-ray photoelectron spectroscopy analysis reveals a complex interplay of Eu II/III /Ti III/IV configurations which contribute to the observed ferroic and fluorescence behavior.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2025

Revealing rotational symmetry breaking charge density wave order in the kagome superconductor (Rb, K)⁢V 3 ⁢Sb 5 by ultrafast pump-probe experiments

The recently discovered Kagome superconductor 𝐴⁢V 3 ⁢Sb 5 (where 𝐴 refers to K, Rb, Cs) has stimulated widespread research interest due to its interplay of nontrivial topology and unconventional correlated physics including charge-density waves (CDW) and superconductivity. The essential prerequisite to understanding the microscopic mechanisms of this complex electronic landscape is to unveil the configuration and symmetry of the charge-density wave order. As to now, little consensus has been made on what symmetry is broken. Herein, we clarify the microscopic structure and symmetry breaking of the CDW phase in RbV 3 ⁢Sb 5 and KV 3 ⁢Sb 5 by ultrafast time-resolved reflectivity. Our approach is based on extracting coherent phonon spectra induced by three-dimensional CDW and comparing them to calculated phonon frequencies via density-functional theory. The combination of these experimental results and calculations provides compelling evidence that the CDW structure of both compounds prevailing up to 𝑇 CDW is the 2 × 2 × 2 staggered inverse Star-of-David pattern with interlayer 𝜋 phase shift, in which the sixfold rotational symmetry is broken. Finally, these observations thus corroborate sixfold rotational symmetry breaking throughout the CDW phase of RbV 3 ⁢Sb 5 and KV 3⁢ Sb 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Optimal Droop Setting for Congestion Reduction in a 100% Grid-Forming Inverter-based Power System

he high penetration of inverter-based resources (IBRs) introduces new challenges to power systems due to the complex inverter control. However, IBRs can be configured to maximize their benefits to improve system resilience and reliability. This paper proposes a steady-state optimization model that aims to mitigate transmission congestion in a 100% grid- forming (GFM) IBR-based power system. This goal is achieved by determining the optimal droop settings for the GFM IBRs under different congestion conditions due to renewable energy and load variations. The numerical solution is rigorously verified by a high-fidelity model of the IEEE 39-bus test system with detailed GFM IBR control in the time-domain electromagnetic transient (EMT) simulation tool PSCAD. The numerical solution and simulation results show a significant congestion reduction while meeting all other operating requirements. It is also observed that the numerical solving time is substantially less compared to the EMT simulation time.

Nguyen, Quan H.↗

DOE OSTI2021

Ion-capture electrodialysis using multifunctional adsorptive membranes

Technologies that can efficiently purify nontraditional water sources are needed to meet rising global demand for clean water. Water treatment plants typically require a series of costly separation units to achieve desalination and the removal of toxic trace contaminants such as heavy metals and boron. We report a series of robust, selective, and tunable adsorptive membranes that feature porous aromatic framework nanoparticles embedded within ion exchange polymers and demonstrate their use in an efficient, one-step separation strategy termed ion-capture electrodialysis. This process uses electrodialysis configurations with adsorptive membranes to simultaneously desalinate complex water sources and capture diverse target solutes with negligible capture of competing ions. Our methods are applicable to the development of efficient and selective multifunctional separations that use adsorptive membranes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Metastability and Long-Term Degradation in CIGS Devices: Effect of Alkali Treatments, Back Contact and Emitter Layers

Thin-film solar cell technologies often suffer from metastable and long-term performance degradation, which may or may not be reversible. The presence of the transient or degradation issues pose challenges for energy-yield prediction in the field for these technologies. Cu(In,Ga)(S,Se) 2 solar cells are a promising thin-film technology, however, the underlying mechanisms of instability in these devices are not well understood. The most common mechanism of metastability in CIGS solar cells has been speculated to be the configuration changes of (VSe-VCu) divacancy complex. However, the role of metastability in light soaking behavior and the effect of alkali treatments and buffer layers is not understood. The goal of the current project is to understand the effect of alkali treatments and buffer materials on metastability and light soaking behavior and develop a device model to simulate experimental results. Input parameters are taken from literature or derived from first-principle calculations, and are fine-tuned through validation experiments.

14 SOLAR ENERGY↗

DOE OSTI2026

Advancing Agrivoltaic Modeling With ADAM

Designing an agrivoltaic system presents a complex set of tradeoffs around PV system configuration, resulting performance, agricultural needs, and system economics. Developing tools for agrivoltaic analysis can assist system designers when making decisions related to these tradeoffs. We are developing the Agrivoltaics Design and Analysis Model (ADAM) as a free, publicly available web tool for agrivoltaics economics analysis. Features of ADAM include automated calculations for available agrivoltaic cropland, user-friendly configuration changes, inter-row irradiance calculations, and integrated economic modeling of energy and non-energy revenues. We will discuss the iterative process of agrivoltaic tool development including tradeoffs between accuracy and uncertainty, feature prioritization, and ease of use driven by our multi-disciplinary stakeholder design process. Finally, we will share modeling results from existing agrivoltaics systems as a preliminary case study.

14 SOLAR ENERGY↗

DOE OSTI2024

Privacy-Preserving Real-Time Action Detection in Intelligent Vehicles Using Federated Learning-Based Temporal Recurrent Network

This study introduces a privacy-preserving approach for the real-time action detection in intelligent vehicles using a federated learning (FL)-based temporal recurrent network (TRN). This approach enables edge devices to independently train models, enhancing data privacy and scalability by eliminating central data consolidation. Our FL-based TRN effectively captures temporal dependencies, anticipating future actions with high precision. Extensive testing on the Honda HDD and TVSeries datasets demonstrated robust performance in centralized and decentralized settings, with competitive mean average precision (mAP) scores. The experimental results highlighted that our FL-based TRN achieved an mAP of 40.0% in decentralized settings, closely matching the 40.1% in centralized configurations. Notably, the model excelled in detecting complex driving maneuvers, with mAPs of 80.7% for intersection passing and 78.1% for right turns. These outcomes affirm the model’s accuracy in action localization and identification. The system showed significant scalability and adaptability, maintaining robust performance across increased client device counts. The integration of a temporal decoder enabled predictions of future actions up to 2 s ahead, enhancing the responsiveness. Our research advances intelligent vehicle technology, promoting safety and efficiency while maintaining strict privacy standards.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2022

Material Compatibility of 3D Printed Polymer Composites with Low GWP Refrigerants

The recent development of 3D printing brings numerous opportunities to develop polymer heat exchangers with desired configurations and allows access to the new complex engineering design for better performance. To be used in the HVAC&R system, the compatibility of these materials to refrigerants needs to be thoroughly investigated and understood. This study tested the material compatibility of the printed polymer composites according to the ASHRAE Guideline 38 using metal pressure vessels. These printed parts were tested with R-134A, R-1234YF, R-1234ZE, R-1233ZD(E), and 32-3 MAF POE (10 wt.%) was used as the lubricants. The change in volume, mass, hardness, and mechanical properties was studied in detail. Different compatibility of the composites with refrigerants was observed when the composition of the composite changed. After exposure to refrigerants, the morphological and thermal properties were studied with the scanning electron microscope, thermogravimetric analysis, and differential scanning calorimetry to further reveal the influence of these refrigerants.

Li, Kai↗

DOE OSTI2025

Accurate and rapid acoustic damage characterization in complex structures using sparse sensor networks and deep learning models

Damage diagnosis in critical components is essential for ensuring the safety and reliability of operations across industries, spanning manufacturing, aerospace, and energy. Traditional acoustic nondestructive testing methods primarily focus on detecting defects through the direct scattering of single-mode incident waves from the damage, which limit their applicability to simple structures and small inspection areas. Our earlier research demonstrated that machine learning algorithms combined with sparse sensor networks can identify critical defect signatures even from multiply scattered, multi-mode acoustic signals, indicating the potential for improved defect inspection in complex, real-world structures. In this work, we demonstrate the successful implementation of this approach in a fixed sensor configuration to rapidly and accurately detect simulated defects in a geometrically complex, real-world structure, a brake rotor hub. Three different types of defects were physically simulated on the surface of the hub, and the collected data were used to train an autoencoder-based deep learning model. Two models were tested, one using single measurements and the other using multiple measurements taking advantage of the spatial distribution of the sensor network. After training, the multi-measurement model achieved 100 % accuracy in identifying, classifying, and locating unseen, unique damages. This work illustrates the potential of the proposed method for a wide range of industrial applications.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Tomographic optical emission spectroscopy of an atmospheric pressure plasma jet and surface ionization waves on planar and structured surfaces

Here in this paper, an approach for 3D plasma structure diagnostics using tomographic optical emission spectroscopy (Tomo-OES) of a nanosecond pulsed atmospheric pressure plasma jet (APPJ) is presented. In contrast to the well-known Abel inversion, Tomo-OES does not require cylindrical symmetry to recover 3D distributions of plasma light emission. Instead, many 2D angular projections are measured with intensified cameras and the multiplicative algebraic reconstruction technique is used to recover the 3D distribution of light emission. This approach solves the line-of-sight integration problem inherent to optical diagnostics, allowing recovery of localized OES information within the plasma that can be used to better infer plasma parameters within complex plasma structures. Here, Tomo-OES was applied to investigate an APPJ operated with helium in ambient air and impinging on planar and structured dielectric surfaces. Surface charging caused the guided streamer from the APPJ to transition to a surface ionization wave (SIW) that propagated along the surface. The SIW experienced variable geometrical and electrical material properties as it propagated, leading to 3D configurations that were non-symmetric and spatially complex. Light emission from He, N$_2^+$, and N2 were imaged at ten angular projections and the respective time-resolved 3D emission distributions in the plasma were then reconstructed. The spatial resolution of each tomographic reconstruction was 7.4 µm and the temporal resolution was 5 ns, sufficient to observe the guided streamer and the effects of the structured surface on the SIW. Emission from He showed the core of the jet and emission from N$_2^+$ and N2 indicated effects of entrainment of ambient air. Penning ionization of N2 created a ring or outer layer of N$_2^+$ that spatially converged to form the 'plasma bullet' or spatially diverged across a surface as part of a SIW. The SIW entered trenches of size 150 µm, leading to decreases in plasma light emission in regions above the trenches. The plasma light emission was higher in some regions with trenches, possibly due to effects of field enhancement.

plasma interactions with complex surfaces↗

DOE OSTI2020

Kirigami Engineering—Nanoscale Structures Exhibiting a Range of Controllable 3D Configurations

Abstract Kirigami structures provide a promising approach to transform flat films into 3D complex structures that are difficult to achieve by conventional fabrication approaches. By designing the cutting geometry, it is shown that distinct buckling‐induced out‐of‐plane configurations can be obtained, separated by a sharp transition characterized by a critical geometric dimension of the structures. In situ electron microscopy experiments reveal the effect of the ratio between the in‐plane cut size and film thickness on out‐of‐plane configurations. Moreover, geometrically nonlinear finite element analyses (FEA) accurately predict the out‐of‐plane modes measured experimentally, their transition as a function of cut geometry, and provide the stress–strain response of the kirigami structures. The combined computational–experimental approach and results reported here represent a step forward in the characterization of thin films experiencing buckling‐induced out‐of‐plane shape transformations and provide a path to control 3D configurations of micro‐ and nanoscale buckling‐induced kirigami structures. The out‐of‐plane configurations promise great utility in the creation of micro‐ and nanoscale systems that can harness such structural behavior, such as optical scanning micromirrors, novel actuators, and nanorobotics. This work is of particular significance as the kirigami dimensions approach the sub‐micrometer scale which is challenging to achieve with conventional micro‐electromechanical system technologies.

Zhang, Xu↗

DOE OSTI2022

Relaxation and darkening of excitonic complexes in electrostatically doped monolayer $\mathrm{WSe_2}$: Roles of exciton-electron and trion-electron interactions

Here we present photoluminescence measurements in monolayer $\mathrm{WSe_2}$, which point to the importance of the interaction between charged particles and excitonic complexes. The theoretical analysis highlights the key role played by exchange scattering, referring to cases wherein the particle composition of the complex changes after the interaction. For example, exchange scattering renders bright excitonic complexes dark in monolayer $\mathrm{WSe_2}$ on accounts of the unique valley-spin configuration in this material. In addition to the ultrafast energy relaxation of hot excitonic complexes following their interaction with electrons or holes, our analysis sheds light on several key features that are commonly seen in the photoluminescence of this monolayer semiconductor. In particular, we can understand why the photoluminescence intensity of the neutral bright exciton is strongest when the monolayer is hole doped rather than charge neutral or electron doped. Similarly, we can understand the reason for the dramatic increase of the photoluminescence intensity of negatively charged excitons (trions) as soon as electrons are added to the monolayer. To self-consistently explain the findings, we further study the photoluminescence spectra at different excitation energies and analyze the behavior of the elusive indirect exciton.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Direct Visualization of Current-Stimulated Oxygen Migration in YBa 2 Cu 3 O 7–δ Thin Films

The past years have witnessed major advancements in all-electrical doping control on cuprates. In the vast majority of cases, the tuning of charge carrier density has been achieved via electric field effect by means of either a ferroelectric polarization or using a dielectric or electrolyte gating. Unfortunately, these approaches are constrained to rather thin superconducting layers and require large electric fields in order to ensure sizable carrier modulations. In this work, we focus on the investigation of oxygen doping in an extended region through current-stimulated oxygen migration in YBa 2 Cu 3 O 7–δ superconducting bridges. The underlying methodology is rather simple and avoids sophisticated nanofabrication process steps and complex electronics. Here, a patterned multiterminal transport bridge configuration allows us to electrically assess the directional counterflow of oxygen atoms and vacancies. Importantly, the emerging propagating front of current-dependent doping δ is probed in situ by optical microscopy and scanning electron microscopy. The resulting imaging techniques, together with photoinduced conductivity and Raman scattering investigations, reveal an inhomogeneous oxygen vacancy distribution with a controllable propagation speed permitting us to estimate the oxygen diffusivity. These findings provide direct evidence that the microscopic mechanism at play in electrical doping of cuprates involves diffusion of oxygen atoms with the applied current. The resulting fine control of the oxygen content would permit a systematic study of complex phase diagrams and the design of electrically addressable devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Spectroscopic and computational investigations of organometallic complexation of group 12 transition metals by methanobactins from Methylocystis sp. SB2

Methanotrophic bacteria catalyze the aerobic oxidation of methane to methanol using Cu-containing enzymes, thereby exerting a modulating influence on the global methane cycle. To facilitate the acquisition of Cu ions, some methanotrophic bacteria secrete small modified peptides known as “methanobactins,” which strongly bind Cu and function as an extracellular Cu recruitment relay, analogous to siderophores and Fe. In addition to Cu, methanobactins form complexes with other late transition metals, including the Group 12 transition metals Zn, Cd, and Hg, although the interplay among solution-phase configurations, metal interactions, and the spectroscopic signatures of methanobactin-metal complexes remains ambiguous. In this study, the complexation of Zn, Cd, and Hg by methanobactin from Methylocystis sp. strain SB2 was studied using a combination of absorbance, fluorescence, extended x-ray absorption fine structure (EXAFS) spectroscopy, and time-dependent density functional theory (TD-DFT) calculations. We report changes in sample absorbance and fluorescence spectral dynamics, which occur on a wide range of experimental timescales and characterize a clear stoichiometric complexation dependence. Mercury L3-edge EXAFS and TD-DFT calculations suggest a linear model for Hg--S coordination, and TD-DFT suggests a tetrahedral model for Zn 2+ and Cd 2+ . We observed an enhancement in the fluorescence of methanobactin upon interaction with transition metals and propose a mechanism of complexation-hindered isomerization drawing inspiration from the wild-type Green Fluorescent Protein active site. Collectively, our results represent the first combined computational and experimental spectroscopy study of methanobactins and shed new light on molecular interactions and dynamics that characterize complexes of methanobactins with Group 12 transition metals.

59 BASIC BIOLOGICAL SCIENCES↗