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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Resolving SPARC–HSA binding kinetics with an ultrasensitive photonic sensor based on bound states in the continuum

Secreted protein acidic and rich in cysteine (SPARC) is critical in cell-matrix interactions and tissue remodeling. It influences tumor progression through its affinity for human serum albumin (HSA) - the most abundant plasma protein, which also plays a crucial role in drug delivery. Strong molecular binding leads to a dissociation constant KD in the nanomolar range. Thus, determining KD requires detecting sub-nanomolar concentrations with ultrasensitive methods. This may be crucial for elucidating the nature of SPARC-HSA binding, as their interaction remains a subject of debate. Capturing these interactions accurately requires a platform capable of resolving rapid binding kinetics at extremely low analyte concentrations. In this work, we report on a microfluidics-integrated photonic nanostructure that supports bound states in the continuum (BICs) and is optimized for studying the fast kinetics of high-affinity protein-protein interactions. The unprecedented capability of detecting sub-nanomolar concentrations allows quantifying KD between SPARC and HSA beyond the state of the art. We leverage an all-dielectric photonic crystal slab (PhCS) sustaining two BIC branches arising from gapped Dirac cone dispersion. HSA is covalently immobilized on the PhCS bonded to a PDMS microfluidic chamber. SPARC dissociation is carried out using PBS buffer (pH 7.4), ensuring complete protein release through precise control of the flow rate and continuous spectral monitoring of the BICs. The measured KD=8.2±0.8 nM confirms the strong affinity of SPARC for HSA. This study highlights the potential of BIC-based sensing as a versatile tool for investigating protein interactions. These results also have implications for the optimization of drug delivery systems and cancer treatment strategies.

Albumin↗
DOE OSTI2019

Understanding and predicting damage and failure at grain boundaries in BCC Ta

Understanding the effect of grain boundaries (GBs) on the deformation and spall behavior is critical to designing materials with tailored failure responses under dynamic loading. This understanding is hampered by the lack of in situ imaging capability with the optimum spatial and temporal resolution during dynamic experiments, as well as by the scarcity of a systematic data set that correlates boundary structure to failure, especially in BCC metals. To fill in this gap in the current understanding, molecular dynamics simulations are performed on a set of 74 bi-crystals in Ta with a [110] symmetric tilt axis. Our results show a correlation between GB misorientation angle and spall strength and also highlight the importance of GB structure itself in determining the spall strength. Specifically, we find a direct correlation between the ability of the GB to plasticity deform through slip/twinning and its spall strength. Additionally, a change in the deformation mechanism from dislocation-meditated to twinning-dominated plasticity is observed as a function of misorientation angles, which results in lowered spall strengths for high-angle GBs.

Chen, J. (ORCID:000000018633229X)↗
DOE OSTI2024

Securing Grid-interactive Efficient Buildings (GEB) through Cyber Defense and Resilient System (CYDRES)

The DOE CYDRES project is driven by the urgent need to address critical research gaps in the domain of cyber-physical security of smart buildings, including Grid-interactive Efficient Buildings (GEBs). CYDRES, a real-time advanced building resilient platform, aims to enhance the cyber-attack-immune capabilities of buildings through multi-layered prevention, detection, and adaptation mechanisms. CYDRES consists of five key modules: a multi-layer network analyzer, an Automatic Fault Detection, Diagnosis, and Prognosis (AFDDP) framework, an intelligent mode selector, a cyber-resilient control framework, and a situation awareness platform. The Network Analyzer employs a data-driven framework that includes a protocol state learning tool and a CRF (Conditional Random Field) command validator. In Hardware-In-the-Loop (HIL) testbeds, it achieved 100% detection accuracy with a false alarm rate of 3%, validating its efficacy in identifying selected cyber-attacks. The AFDDP framework leverages pattern matching, PCA (Principal Component Analysis)-based strategies, and a DBN (Dynamic Bayesian Network)-based fault diagnosis approach to pinpoint the causes of physical system abnormalities using Building Automation System (BAS) data. In HIL experiments, the AFDDP module attained a detection accuracy of over 95% with a false alarm rate below 7%. Additionally, the fault detector utilized machine learning (Random Forest) and deep learning (Multi-Layer Perceptron) methods with acoustic sensor data to achieve a 100% fault detection accuracy in Heating, Ventilation, and Air-Conditioning (HVAC) equipment. The Mode Selector offered real-time impact analysis, allowing immediate actions to protect BASs in the face of emerging threats. The cyber-resilient control framework included an adaptive Model Predictive Control (MPC) and a measurement compensator, reducing temperature violations by up to 94% and improving the total demand flexibility by up to 70% in HIL experiments. Such HIL experiments covered a cyber-attack case and a physical fault case, showcasing CYDRES’ efficiency in maintaining operational continuity during threats. The situation awareness platform in Grafana enhanced real-time threat detection and response visualization, augmenting the operational awareness for building operators. CYDRES demonstrated high technical effectiveness in various test scenarios, particularly in HIL environments. The project's phased development approach ensured efficient use of resources, highlighting its practical feasibility and readiness for commercialization. By enhancing the security and resilience of building operations, CYDRES represents a significant advance in mitigating risks associated with cyber-physical systems, thereby enhancing public confidence in the safety of modern building infrastructure. Future directions for the project include expanding testing protocols, refining AFDDP methodologies, exploring more comprehensive resilient control strategies, and testing in real commercial buildings.

42 ENGINEERING↗
DOE OSTI2023

Characterization of wind turbine flow through nacelle-mounted lidars: a review

This article provides a comprehensive review of the most recent advances in the planning, execution, and analysis of inflow and wake measurements from nacelle-mounted wind Doppler lidars. Lidars installed on top of wind turbines provide a holistic view of the inflow and wake characteristics required to characterize and optimize wind turbine performance, carry out model validation and calibration, and aid in real-time control. The need to balance the enhanced capabilities and limitations of lidars compared to traditional anemometers inspired a broad variety of approaches for scan design and wind reconstruction, which we discuss in this review. We give particular emphasis to identifying common guidelines and gaps in the available literature with the aim of providing an exhaustive picture of the state-of-the-art techniques for reconstructing wind plant flow using nacelle-mounted lidars.

17 WIND ENERGY↗
DOE OSTI2023

Metal–Carbodithioate-Based 3D Semiconducting Metal–Organic Framework: Porous Optoelectronic Material for Energy Conversion

Solar energy conversion requires the working compositions to generate photoinduced charges with high potential and the ability to deliver charges to the catalytic sites and/or external electrode. These two properties are typically at odds with each other and call for new molecular materials with sufficient conjugation to improve charge conductivity but not as much conjugation as to overly compromise the optical band gap. In this work, we developed a semiconducting metal-organic framework (MOF) prepared explicitly through metal-carbodithioate"(-CS 2 ) n M" linkage chemistry, entailing augmented metal-linker electronic communication. The stronger ligand field and higher covalent character of metal-carbodithioate linkages-when combined with spirofluorene-derived organic struts and nickel-(II) ion-based nodes-provided a stable, semiconducting 3D-porous MOF, Spiro-CS 2 Ni. This MOF lacks long-range ordering and is defined by a flexible structure with non-aggregated building units, as suggested by reverse Monte Carlo simulations of the pair distribution function obtained from total scattering experiments. The solvent-removed "closed pore"material recorded a Brunauer-Emmett-Teller area of similar to 400m 2 /g, where the "open pore" form possesses90 wt % solvent-accessible porosity. Electrochemical measurements suggest that Spiro-CS 2 Ni possesses a band gap of 1.57 eV(sigma = 10 -7 S/cm at -1.3 V bias potential),which can be further improved by manipulating the d-electron configuration through an axial coordination (ligand/substrate), the latter of which indicates usefulness as an electrocatalyst and/or a photoelectrocatalyst(upon substrate binding). Transient-absorption spectroscopy reveals a long-lived photo-generated charge-transfer state (τ CR = 6.5 mu s) capable of chemical transformation under a biased voltage. Spiro-CS 2 Ni can endure a compelling range of pH(1-12 for weeks) and hours of electrochemical and photoelectrochemical conditions in the presence of water and organic acids. We believe this work provides crucial design principles for low-density, porous,light-energy-conversion materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

$\mathrm{T}$ransient $\mathrm{CHI}$ System Design Studies for $\mathrm{P}$ EGASUS -$\mathrm{III}$

We report transient coaxial helicity injection (transient CHI), first developed on the Helicity Injected Torus-II (HIT-II) and later on the National Spherical Torus Experiment (NSTX) for implementing solenoid-free plasma current startup capability in a spherical tokamak (ST), is now planned to be tested on the Pegasus-III ST using a novel double-biased configuration. Such a configuration is likely needed for transient CHI deployment in a reactor. The transient CHI system optimization will be studied on Pegasus-III to enable startup toroidal persisting currents at the limits permitted by the external poloidal field coils. A transient CHI discharge is generated by driving injector current along magnetic field lines that connect the inner and outer divertor plates on one end of the ST. Simulations using the Tokamak Simulation Code are used to assess the transient CHI toroidal current generation potential and electrode gap location on the Pegasus-III. While past transient CHI systems have used high-voltage, oil-filled capacitors for driving the injector current, for improved safety, Pegasus-III will use a high-current capacitor bank based on low-voltage electrolytic capacitors. The designed and fabricated system is capable of over 32 kA. The modular design features permit the system to be upgraded to higher currents, as needed, to meet the future needs of the Pegasus-III facility.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

A Short Survey of Current Reactive Burn Model Capabilities as of Mid-Year 2025

The authors were tasked with writing a concise memo (now a short report) that adequately addresses the current ``state-of-the-art'' in the field of reactive flow modeling and burn models for mid-year 2025, along with identifying some of the modeling gaps. It is assumed that the reader has experience with burn models and running hydrocode simulations, and thus every effort is made to ensure brevity, clarity, and utility, so that this document will serve as a quick and useful reference. Note that “mid-year” was used in the title, as it is possible that advancements in artificial intelligence (AI) may significantly impact the field before the year is over.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2022

Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication-transcription machinery in action

The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) replication transcription complex (RTC) is a multi-domain protein responsible for replicating and transcribing the viral mRNA inside a human cell. Attacking RTC function with pharmaceutical compounds is a pathway to treating COVID-19. Conventional tools, e.g., cryo-electron microscopy and all-atom molecular dynamics (AAMD), do not provide sufficiently high resolution or timescale to capture important dynamics of this molecular machine. Consequently, we develop an innovative workflow that bridges the gap between these resolutions, using mesoscale fluctuating finite element analysis (FFEA) continuum simulations and a hierarchy of AI-methods that continually learn and infer features for maintaining consistency between AAMD and FFEA simulations. We leverage a multi-site distributed workflow manager to orchestrate AI, FFEA, and AAMD jobs, providing optimal resource utilization across HPC centers. Our study provides unprecedented access to study the SARS-CoV-2 RTC machinery, while providing general capability for AI-enabled multi-resolution simulations at scale.

Trifan, Anda↗
DOE OSTI2025

EnergyPlus Model Context Protocol Server (EnergyPlus-MCP) v0.1

EnergyPlus-MCP is the first open-source Model Context Protocol server specifically designed for EnergyPlus building energy simulation. This innovative software enables AI assistants and other applications to interact programmatically with EnergyPlus through a standardized, secure interface, eliminating traditional technical barriers in building energy modeling. The software provides specialized tools across five functional domains: server management, model configuration and loading, comprehensive building component inspection, systematic model modification, and simulation execution with results visualization. Key features include automated HVAC system discovery and topology mapping, advanced schedule analysis, intelligent model validation, and interactive visualization capabilities. EnergyPlus-MCP's layered architecture ensures robust separation between protocol communication and domain expertise, enabling scalable deployment across organizations, educational institutions, and research teams. Unlike direct LLM approaches that suffer from inconsistent results and security gaps, EnergyPlus-MCP provides validated, reliable interactions while maintaining scientific rigor. This democratizes sophisticated building energy analysis, making EnergyPlus accessible to broader audiences through conversational interfaces and streamlined workflows.

Li, Han [Lawrence Berkeley National Laboratory (LB↗
DOE OSTI2021

Santa Barbara Desalination Digital Twin Technical Report

A digital twin is a computer model that has sufficient breadth and fidelity to enable diagnostic and predictive analyses for outputs of interest. We have constructed a digital twin of the SB desal plant using the ProteusLib software developed for NAWI under task 4.2.2, and specifically the ProteusLib models of pumps, filters, mixers, splitters, and reverse osmosis units and a seawater property model. The steps needed to configure this digital twin with the real conditions of the SB desal plant are: (1) Data reconciliation, which is gathering the data and plant connectivity and ensure that all relevant values are present and in the correct units and validating the data using material and energy balances, and correct for errors, gaps, or deviations; (2) Parameter estimation, which is matching model parameters with data from previous step, filling missing parameters with initial estimates, then iteratively refining estimated values. Once we completed the digital twin, we used the optimization capabilities of ProteusLib to compute outputs of interest over a chosen range of inputs. The primary output of interest to the owners of the plant is its specific energy consumption (kWh/acre-foot). The remainder of this report will provide more detail on the data reconciliation, parameter estimation, and analyses we performed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Critical Component/Technology Gap in 21 st Century Power Plant Gasification Based Polygeneration: Advanced Ceramic Membranes/Modules for Ultra Efficient Hydrogen (H 2 ) Production/Carbon Dioxide (CO 2 ) Capture for Coal-Based Polygeneration

The 21 st Century Power Plant Gasification Based Polygeneration power plant layout is a relatively straightforward retrofit of well-established ammonia synthesis technology to the baseline IGCC process and envisions co-production of power and chemicals from coal in the context of carbon capture. A Dual Stage Membrane Process (DSMP) for pre-combustion CO 2 capture in a coal fired IGCC power plant has been demonstrated by Media and Process Technology Inc (MPT) (DE-FE0013064) in bench-scale live gas testing at the NCCC. This work, however, highlighted the importance of permeate purge capability to deliver deep H 2 recovery at moderate pressures and high carbon capture performance. Further, in the area of warm gas processing, a permeate purgeable membrane support for a wide range of inorganic high-performance membrane materials (CMS, Pd-alloy, zeolite, ZIF, graphene, etc.) was not available and hence had been a common and significant barrier to their commercialization. Hence, the Critical Technology Gap to implementing the DSMP in the Polygeneration power plant and more broadly in advanced warm gas separation applications was the inability to permeate purge the membranes coupled with the lack of the availability of a high packing density scalable package design. To overcome this Critical Technology Gap, in this project, the primary objective was the development of a permeate purgeable full ceramic support for these high-performance inorganic membranes and the complementary high packing density housing. Our goal and approach were to extend our “candle filter” design to a “dual end open” package to enable permeate purge and scalability. Microporous ceramic membranes have been proven to be a low cost, stable material for high temperature applications under harsh environment. They are the leading support choice of researchers in advanced inorganic membrane development in applications such as pre-combustion CO 2 capture. The new 2nd Generation “dual end open” bundle developed in this project is a universal support for these existing and emerging inorganic membrane technologies that up to now have lacked a pathway out of the laboratory. The full ceramic permeate purgeable support represents a transformational technology and opens the door to commercialization of these advanced membrane materials in a wide array of mega scale commercial applications in gas (and liquid) processing under aggressive conditions not suited to conventional polymeric membranes.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Estimated capital costs of fish exclusion technologies for hydropower facilities

Hydropower is a reliable source of renewable energy, and its future expansion is likely to be in the form of either smaller new stream development (NSD) projects or powering existing non-powered dams. Thresholds for entrainment risk to fish and the requirements for fish exclusion at hydropower facilities often differ depending on the species involved, the characteristics of the facility, and the goals of stakeholders, but little quantitative information is present within the literature regarding the specific costs of fish exclusion measures. Cost data associated with protection, mitigation, and enhancement (PM&E) measures related to positive barrier screening were identified using keyword searches of an existing environmental mitigation cost data set and manual extraction from regulatory licensing documents available in the Federal Energy Regulatory Commission (FERC) eLibrary. This approach yielded a total of 50 p.m.&E mitigation measures with estimated capital construction costs pertaining to positive barrier screens and represented <10% of the 171 total FERC project dockets available in the data set. These data were highly skewed toward conventional relicensing projects, as <7% were associated with NSD projects. Results indicate highly variable costs are associated with fish screening, with flow-normalized costs one to two orders of magnitude higher for screening with the highest exclusion capability (≤0.09 in. spacing) compared with coarser screening (1–2 in.). These data provide an initial baseline for estimating exclusion costs for hydropower development and may help developers consider options for more fish-friendly generation technologies, though gaps remain relating to a lack of data, particularly for NSD projects.

13 HYDRO ENERGY↗
DOE OSTI2024

Modeling Analysis of Ball-Milling Process for Battery-Electrode Synthesis

The mechanical alloying process is a promising method for synthesizing electrode materials for batteries owing to its benefits such as the ability to produce nanostructured, high-performing electrode alloys, no adverse effects on the solid electrolyte for solid-state batteries, stable production of thick electrodes, simple processing steps, and low processing costs. It is gaining intensive attention in the battery industry as one of the best methods to replace the conventional wet-slurry-solvent method, and its application is rapidly increasing these days. However, the operation is currently conducted purely based on trial-and-error methods without fully utilizing the features of its functions. Here, this may be attributed to a lack of understanding of the effect of operating parameters on the alloying process and final products. Surprisingly, there is a scarcity of the literature conducting fundamental research to comprehend the underlying physics of the entire mechanical alloying process, resulting in a significant knowledge gap. To address this knowledge gap, extensive research was conducted. The existing literature on mechanical alloying was reviewed to comprehend the current state of understanding and to discuss the direction for future research. Mathematical expressions were developed to create physics-based models capable of capturing the entire mechanical alloying process, including milling kinetics and defect-enhanced phase evolution. These methods were then applied to investigate the impact of operating parameters such as milling frequency, initial mole ratio of the alloyed materials, density of grinding balls, and energy required for the powders to become amorphous (i.e., the amorphization energy threshold). This research aimed not only to comprehend the direct effects of these operating parameters but also to unveil the physics underlying the ball-milling process. The results of our study can serve as crucial information for the battery industry in designing or operating the ball-milling process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Local characterization of a heavy-fermion superconductor via sub-Kelvin magnetic force microscopy

Using magnetic force microscopy operating at sub-Kelvin temperatures, we characterize the heavy fermion superconductor CeCoIn5. We pinpoint the absolute London penetration depth of λ(0)=435 ± 20 nm and report its temperature dependence, which is closely linked to the symmetry of the superconducting gap. In addition, we directly measure the pinning force of individual Abrikosov vortices and estimate the critical current density of jc=9×104 A/cm2. In contrast to the related, well-established tunnel diode oscillator technique, our method is capable of resolving inhomogeneities locally on the micrometer scale at ultra-low temperature.

Wulferding, Dirk (ORCID:0000000342792109)↗
DOE OSTI2019

1D PIC-DSMC analysis of a high-pressure nanosecond pulse discharge breakdown in helium

Kinetic simulations of plasma phenomena during and after formation of the conductive plasma channel of a nanosecond pulse discharge are analyzed and compared to existing experimental measurements. Particle-in-cell with direct simulation Monte Carlo collisions (PIC-DSMC) modeling is used to analyze a discharge in helium at 200 Torr and 300 K over a 1 cm gap. The analysis focuses on physics that would not be reproduced by fluid models commonly used at this high number density and collisionality, specifically non-local and stochastic phenomena. Similar analysis could be used to improve the predictive capability of lower fidelity or reduced order models. First, the modeling results compare favorably with experimental measurements of electron number density, temperature, and 1D electron energy distribution function at the same conditions. Second, it is shown that the ionization wave propagates in a stochastic, stepwise manner, dependent on rare, random ionization events ahead of the ionization wave when the ionization fraction in front of the ionization wave is very low, analagous to the stochastic branching of streamers in 3D. Third, analysis shows high-energy runaway electrons accelerated in the cathode layer produce electron densities in the negative glow region over an order of magnitude above those in the positive column. Finally, future work to develop reduced order models of these two phenomena would improve the accuracy of fluid plasma models without the cost of PIC-DSMC simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Control of CuPt Ordering in GaInP Grown by Hydride Vapor Phase Epitaxy

We investigate the degree of ordering present in GaInP layers grown by dynamic hydride vapor phase epitaxy (D-HVPE) as a function of various growth conditions. We assess order parameter from both transmission electron and x-ray diffraction and compare these trends to the order parameter estimated by the photoluminescence-determined band gap in the GaInP layers. The degree of ordering increases with deposition temperature and the ratio of gas-phase group V to group III precursors in the reactor. We also investigate the effect of growth rate, demonstrating the capability of HVPE to suppress order through rapid growth rates. Such ordering dependences are consistent with mechanisms established for ordering observed in GaInP grown by organometallic vapor phase epitaxy (OMVPE), but with weaker ordering than GaInP grown by that method.

growth↗
DOE OSTI2025

Toward Mixed Analog-Digital Quantum Signal Processing: Quantum AD/DA Conversion and the Fourier Transform

Signal processing stands as a pillar of classical computation and modern information technology, applicable to both analog and digital signals. Recently, advancements in quantum information science have suggested that quantum signal processing (QSP) can enable more powerful signal processing capabilities. However, the developments in QSP have primarily leveraged digital quantum resources, such as discrete-variable (DV) systems like qubits, rather than analog quantum resources, such as continuous-variable (CV) systems like quantum oscillators. Consequently, there remains a gap in understanding how signal processing can be performed on hybrid CV-DV quantum computers. Here we address this gap by developing a new paradigm of mixed analog-digital QSP. We demonstrate the utility of this paradigm by showcasing how it naturally enables analog-digital conversion of quantum signals—specifically, the transfer of states between DV and CV quantum systems. We then show that such quantum analog-digital conversion enables new implementations of quantum algorithms on CV-DV hardware. This is exemplified by realizing the quantum Fourier transform of a state encoded on qubits via the free-evolution of a quantum oscillator, albeit with a runtime exponential in the number of qubits due to information theoretic arguments. Collectively, this work marks a significant step forward in hybrid CV-DV quantum computation, providing a foundation for scalable analog-digital signal processing on quantum processors.

42 ENGINEERING↗
DOE OSTI2024

The Four-Dimensional Carbon Cycle of the Southern Ocean

The Southern Ocean plays a fundamental role in the global carbon cycle, dominating the oceanic uptake of heat and carbon added by anthropogenic activities and modulating atmospheric carbon concentrations in past, present, and future climates. However, the remote and extreme conditions found there make the Southern Ocean perpetually one of the most difficult places on the planet to observe and to model, resulting in significant and persistent uncertainties in our knowledge of the oceanic carbon cycle there. The flow of carbon in the Southern Ocean is traditionally understood using a zonal mean framework, in which the meridional overturning circulation drives the latitudinal variability observed in both air–sea flux and interior ocean carbon concentration. However, recent advances, based largely on expanded observation and modeling capabilities in the region, reveal the importance of processes acting at smaller scales, including basin-scale zonal asymmetries in mixed-layer depth, mesoscale eddies, and high-frequency atmospheric variability. Assessing the current state of knowledge and remaining gaps emphasizes the need to move beyond the zonal mean picture and embrace a four-dimensional understanding of the carbon cycle in the Southern Ocean.

54 ENVIRONMENTAL SCIENCES↗