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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Bio‐based glycerol plasticizers for flexible poly(vinyl chloride) blends

Abstract A series of glycerol‐based compounds were investigated for their application as plasticizers for flexible poly(vinyl chloride) (PVC) blends. The effect of plasticizer chemical structure on the performance, migration behavior, and blend morphology were evaluated and compared to blends produced using the commercial plasticizer dioctyl terephthalate (DOTP). Blends containing 40 phr (parts per hundred rubber) of glycerol‐based plasticizer showed a considerable reduction (between 54 to 86°C) in glass transition temperature ( T g ) relative to neat PVC ( T g ~ 80°C). Tensile testing of samples prepared with the glycerol analogs demonstrated higher ductility (elongation at break values of up to 97%) than DOTP (elongation at break value of 75%) at identical plasticizer loadings. The surface morphologies showed excellent incorporation of the glycerol plasticizers functionalized with alkyl chains longer than four carbons in length into the PVC matrix, whereas droplet formation was observed in blends with shorter chain glycerol derivatives. Leaching behavior of the plasticized samples were evaluated into different media and showed that plasticizers comprised of branched, or longer alkyl chains produced 2‐ to 4‐fold lower migration rates compared to those with shorter alkyl chains into polar solutions.

Halloran, Matthew W.↗
DOE OSTI2021

Enhancing searches for resonances with machine learning and moment decomposition

A key challenge in searches for resonant new physics is that classifiers trained to enhance potential signals must not induce localized structures. Such structures could result in a false signal when the background is estimated from data using sideband methods. A variety of techniques have been developed to construct classifiers which are independent from the resonant feature (often a mass). Such strategies are sufficient to avoid localized structures, but are not necessary. We develop a new set of tools using a novel moment loss function (Moment Decomposition or MoDe) which relax the assumption of independence without creating structures in the background. Here, by allowing classifiers to be more flexible, we enhance the sensitivity to new physics without compromising the fidelity of the background estimation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Tetrel Bond-Mediated Photophysical Modulation and Fluoride Recognition in Carbazole-Organosilanes

Silicon-centered orbitals are typically regarded as electronically inert in donor–acceptor systems. Here, we show that silole-based carbazole–silane architectures can render these orbitals electronically relevant, enabling modulation of excited-state behavior and anion-responsive photophysics. Two carbazole–Dipp–silanes exhibit identical carbazole-localized LE singlet emission in solution yet diverge markedly in the solid state: one compound displays a broad long-wavelength emission band in the prompt spectrum and enhanced long-lived emission consistent with a triplet-derived excited state, likely arising from a combination of intramolecular structural locking and solid-state packing effects, whereas the more flexible analogue remains predominantly LE-emissive. Fluoride coordination further differentiates the two systems, producing ratiometric red-shifted emission in one case and fluorescence quenching in the other through a fully reversible coordination process. These results identify σ*(Si–Ar) orbitals as tunable contributors to excited-state landscapes in organosilane luminophores and suggest a broader design strategy for controlling excited-state behavior in tetrel-based photofunctional systems.

Haque, Md Hasanul↗
DOE OSTI2021

Quantification of Mono- and Multivalent Counterion-Mediated Bridging in Polyelectrolyte Brushes

Multivalent counterion-induced bridging interactions have been identified as the key mechanism of drastic collapse of the height of polyelectrolyte (PE) brushes. In this article, we employ all-atom molecular dynamics (MD) simulations to quantify the bridging interactions in PE brushes for counterions of different sizes and valences. We identify that unlike the current notion, bridging interactions are not the sole function of the counterion valence. Rather the bridging interactions depend on the fraction of counterions (of a given type) that get physically condensed on the PE backbone as well as the size of the counterion solvation shell. These mechanisms ensure that certain monovalent counterions demonstrate much stronger bridging interactions than that witnessed for certain divalent and trivalent counterions, while certain counterions of identical valences show drastically different bridging. Here, we argue that these counterion-specific bridging interactions eventually enable not only the significant reduction of the PE brush height in presence of certain multivalent screening counterions, but may also give rise to scenarios where the brush height reduction for certain monovalent counterions is larger than certain divalent and trivalent counterions. This latter observation contradicts the experimental findings where the multivalent counterions invariably led to a larger decrease in the height of the PE brushes: we argue that this discrepancy stems from the fact that in our simulations we only consider densely grafted and short (and hence less flexible) PE brushes that hinder the formation of different laterally inhomogeneous structures (like pinned micelles and cylindrical bundles) that would have led to a larger brush height reduction (in experiments, which invariably consider longer and less densely grafted brushes, the formation of such inhomogeneous structures are primarily responsible for larger brush height reduction in presence of multivalent counterions). Finally, we also probe the dynamic properties of the counterions (i.e., their time-dependent displacements) and their bridging interactions (i.e., lifetime of bridging interactions).

42 ENGINEERING↗
DOE OSTI2023

Regions of hepatitis C virus E2 required for membrane association

Hepatitis C virus (HCV) uses a hybrid entry mechanism. Current structural data suggest that upon exposure to low pH and Cluster of Differentiation 81 (CD81), the amino terminus of envelope glycoprotein E2 becomes ordered and releases an internal loop with two invariant aromatic residues into the host membrane. Here, we present the structure of an amino-terminally truncated E2 with the membrane binding loop in a bent conformation and the aromatic side chains sequestered. Comparison with three previously reported E2 structures with the same Fab indicates that this internal loop is flexible, and that local context influences the exposure of hydrophobic residues. Biochemical assays show that the amino-terminally truncated E2 lacks the baseline membrane-binding capacity of the E2 ectodomain. Thus, the amino terminal region is a critical determinant for both CD81 and membrane interaction. These results provide new insights into the HCV entry mechanism.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Association of Cl with C 2 H 2 by unified variable-reaction-coordinate and reaction-path variational transition-state theory

Significance A key issue in chemical kinetics is advancing the theoretical framework to handle reactions beyond the domain of textbook transition-state theory by including––for example––anharmonicity, barrierless transition states, transition states in series, and the effect of conformational flexibility on equilibrium constants. Other key issues are validating affordable electronic structure methods for direct dynamics and the direct calculation of high-pressure limiting rate constants, which are often obtainable experimentally only by extrapolation. The present article addresses all these issues for a prototype radical–molecule association reaction and thereby demonstrates how to combine improved theoretical methods to provide rate constants in cases where experimental data are uncertain or missing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

TEQUILA: a platform for rapid development of quantum algorithms

Variational quantum algorithms are currently the most promising class of algorithms for deployment on near-term quantum computers. In contrast to classical algorithms, there are almost no standardized methods in quantum algorithmic development yet, and the field continues to evolve rapidly. As in classical computing, heuristics play a crucial role in the development of new quantum algorithms, resulting in a high demand for flexible and reliable ways to implement, test, and share new ideas. In this paper, inspired by this demand, we introduce TEQUILA, a development package for quantum algorithms in PYTHON, designed for fast and flexible implementation, prototyping and deployment of novel quantum algorithms in electronic structure and other fields. TEQUILA operates with abstract expectation values which can be combined, transformed, differentiated, and optimized. On evaluation, the abstract data structures are compiled to run on state of the art quantum simulators or interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Modelling stellar activity with Gaussian process regression networks

ABSTRACT Stellar photospheric activity is known to limit the detection and characterization of extrasolar planets. In particular, the study of Earth-like planets around Sun-like stars requires data analysis methods that can accurately model the stellar activity phenomena affecting radial velocity (RV) measurements. Gaussian Process Regression Networks (GPRNs) offer a principled approach to the analysis of simultaneous time series, combining the structural properties of Bayesian neural networks with the non-parametric flexibility of Gaussian Processes. Using HARPS-N solar spectroscopic observations encompassing three years, we demonstrate that this framework is capable of jointly modelling RV data and traditional stellar activity indicators. Although we consider only the simplest GPRN configuration, we are able to describe the behaviour of solar RV data at least as accurately as previously published methods. We confirm the correlation between the RV and stellar activity time series reaches a maximum at separations of a few days, and find evidence of non-stationary behaviour in the time series, associated with an approaching solar activity minimum.

Camacho, J. D. (ORCID:0000000151215560)↗
DOE OSTI2026

High-precision phase control of an optical lattice with up to 50 dB noise suppression

An optical lattice is a periodic light crystal constructed from the standing-wave interference patterns of laser beams. It can be used to store and manipulate quantum degenerate atoms and is an ideal platform for the quantum simulation of many-body physics. A principal feature is that optical lattices are flexible and possess a variety of multidimensional geometries with modifiable band structure. An even richer landscape emerges when control functions can be applied to the lattice by modulation of the position or amplitude with Floquet driving. However, the desire of realizing high-modulation bandwidths while preserving extreme lattice stability has been difficult to achieve. In this paper, we demonstrate an effective solution that consists of overlapping two counterpropagating lattice beams and controlling the phase and intensity of each with independent acousto-optic modulators. Our phase controller mixes sampled light from both lattice beams with a common optical reference. This dual heterodyne locking method allows exquisite determination of the lattice position, while also removing parasitic phase noise accrued as the beams travel along separate paths. Here, we report up to 50 dB suppression in lattice phase noise in the 0.1–1 Hz band, along with significant suppression spanning more than 4 decades of frequency. The absolute phase diffusion of the lattice position is only 10 Å when integrated over 10 s. This method permits precise, high-bandwidth modulation (greater than 50 kHz) of the optical lattice intensity and phase. We demonstrate the efficacy of this approach by executing intricate time-varying phase profiles for atom interferometry.

Atom interferometry↗
DOE OSTI2026

A Unified Design Theory for Multi-Port Polyphase Transformers Enabling Scalable Power-Multiplexed EV Fleet Charging Systems

This paper presents a unified analytical design theory for multi-port polyphase transformers, targeting scalable and isolated high-power Electric Vehicle (EV) fleet charging systems with power multiplexing capability. As fleet electrification accelerates, conventional one-to-one charger architectures face significant challenges in infrastructure cost, peak power demand, and low utilization of installed power electronics. Power-multiplexed charging architectures, which dynamically distribute power from a shared pool of converter modules across multiple vehicles, have emerged as a promising solution. However, such architectures require scalable, isolated multi-port power interfaces capable of routing energy among multiple inputs and outputs, whose design remains complex and dependent on iterative modeling. To address this gap, the proposed theory provides closed-form expressions for self-inductance, leakage inductance, and mutual coupling terms for arbitrary multi-phase, multi-port transformer structures. The formulation enables direct synthesis of isolated multi-input and multi-output resonant converter systems without reliance on geometry-specific finite-element analysis or extensive parameter extraction. This capability is particularly critical for power-multiplexed systems, where modular converter structures must interface with multiple vehicles while maintaining galvanic isolation and flexible power allocation. The effectiveness of the proposed framework is demonstrated through the design of a 360 kW multi-phase system operating over a 700–900 VDC input and 400–1250 VDC output range. PLECS simulation results confirm accurate prediction of system behavior and validate the applicability of the approach to multi-port, power-multiplexed charging scenarios. The proposed method significantly reduces design complexity while enabling scalable, cost-effective, and fully utilized EV fleet charging infrastructure.

Asa, Erdem [ORNL] (ORCID:0000000190884812)↗
DOE OSTI2022

Development of a high-fidelity multi-cycle model of the NuScale small modular reactor using VERA

With growing renewables penetration, there is increased interest in flexible power operation for nuclear reactors. For multi-unit SMRs, in particular the NuScale SMR, which is an integral pressurized water reactor, there are opportunities to optimize flexible power operation across multiple units to limit the degradation of structural and control components. Here, we focus on degradation of in-core components, specifically the control rods and reactor pressure vessel. To perform these studies a high-fidelity, multi-cycle representation of the NuScale SMR is required, with a detailed representation of the structural and control components. To this end, the NuScale SMR has been modelled using the Virtual Environment for Reactor Applications (VERA) software. The entire transition to equilibrium is simulated, from Cycle 1 through to the equilibrium cycle. The equilibrium cycle model shows a good agreement with the NuScale design certification application (DCA) results, with differences attributable to a combination of using public domain data for the present study, and methodological differences. K-effective, power distributions, reactivity coefficients, and boron letdown curves are compared and all found to closely match. This shows that the VERA model is suitable for further studies. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

JOBRUNNER

SF-23-071 Jobrunner is a command line tool to manage and deploy computing jobs, organize complex workloads, and enforce a directory based hierarchy to enable reuse of files and bash scripts within a project. Organization details of a directory tree are encoded in Jobfiles which serve as an index of files/scripts, and indicate their purpose when deploying or setting up a job. It is a flexible tool that allows users to design 16 their own directory structure, perserve their design, and maintain 17 consistency with increase in complexity of the project.

DHRUV, AKASH VIJAYKUMAR↗
DOE OSTI2020

Performance simulation of the soft gamma-ray concentrator

The soft gamma-ray concentrator is a telescope mission concept utilizing a suitable arrangement of bent multilayer structures of alternating low- and high-density materials. This lens is able to channel gamma-ray photons via total external reflection and concentrate the incident radiation to a point. The channeling technique offers the potential for concentrating gamma rays with focal lengths <10 m and energies >100 keV, beyond the reach of current grazing-incidence hard x-ray mirrors. For the performance estimation of such an instrument, we have developed a flexible set of computer modeling tools to compute the optical properties of multilayer structures, predict the channeling efficiency for a given multilayer configuration, and aid in the optimization of potential gamma-ray concentrator-based telescope designs. This modeling includes the multilayer optical properties calculated by the IMD software, the ray tracing using an IDL code, and the focal plane detector simulation by MEGAlib. We illustrate the potential of this approach by presenting simulated astronomical observations from a balloon-borne platform. The final result, including simulated effective area, instrument sensitivity, and polarization performance, shows that the gamma-ray concentrator will provide greatly increased sensitivity for next-generation soft gamma-ray missions with modest cost and complexity.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Reviewing and Exploring the Qualitative Impacts That Different Market and Regulatory Measures Can Have on Encouraging Energy Communities Based on Their Organizational Structure

The emergence of energy communities represents a promising option to democratize the energy system by empowering consumers to take a more active role. This can aid in achieving energy and environmental goals as well as encouraging more equitable distribution of costs and revenues between all parties on the energy system. Despite this potential, energy communities are still a nascent solution, the success of which is heavily influenced by regulations. As a result, there are a wide variety of organizational structures for energy communities at this time. This paper provides a review of the policy landscape in Spain as it relates to energy communities. This work also presents a formalized method for characterizing different energy community structures and provides a qualitative assessment of the impacts of different measures to encourage energy communities with respect to their organizational structure. Findings suggest that many market-focused measures, including wholesale, local flexibility, capacity, and multisector market measures favor larger, more integrated communities, while regulatory, legal, and organizational measures, including peer-to-peer trading, aggregation, and self-consumption favor smaller, more distributed communities. Additionally, when developing policies to encourage the growth of energy communities, policymakers should be cognizant of the progression of policies in the context of the desired outcomes for energy community growth specific to the region or country and its goals.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Thermal loading analysis of the ring injection dump for the Spallation Neutron Source facility

The ring injection dump (RID) is the largest beam dump in the Spallation Neutron Source facility at Oak Ridge National Laboratory and accepts a fraction of the beam from the ring that is not captured in the ring during injection. Thermo-fluid modeling of the RID components was performed during the initial design by using the software ANSYS CFX to characterize the power rating for the RID. From the calculations, the power rating was lowered from 200 kW to 150 kW, at 1.3 GeV beam energy due to concerns regarding the heating of the concrete structure. The Proton Power Upgrade project scope included reevaluating the power limit to the RID in anticipation that increasing it would provide more operational flexibility. The focus was on the shielding because it was the limiting factor, and data collected from thermocouples installed on the structure were used to benchmark the analysis. A three-stage process was adopted in the latest study. First, the already existing steady-state calculations were validated and extended with the latest Monte Carlo N-Particle source term calculations. Second, transient calculations were conducted to capture the dynamic state of the system in response to the energy dumped to the RID during the following operational period of the beam from 2005–2019 (14 years), and sensitivity analyses of crucial parameters were performed to benchmark the model with reasonable accuracy. Finally, an idealized transient cycle analysis was conducted with realistic duty factors to predict the temperature distribution at higher beam powers. Overall, the results confirmed the accuracy of the original steady state model but allowed the development of a new validated transient model with higher accuracy for future analyses.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Analysis of the Aeroelastic Dynamics of Lightweight Flexible Variations of the SNL-NRT Turbine

Current trends show that wind turbines are growing in size to meet a rising demand for renewable energy generation, and their upscaled rotors have inherently become more flexible to maintain a proportionally lighter design. This is because larger rotors must be less massive relative to their diameter to minimize the levelized cost of energy (LCOE), which means that blades that are notably less stiff are produced as a result. These structural changes to blades are often reflected in their compromised aeroelastic stability and amplified deformation during operation, which has the potential to decrease the blade’s expected lifetime and the performance of the machine overall. Variations in blade flexibility are also known to influence vortex-wake structures downstream of the turbine, causing patterns of velocity deficit to evolve in ways that affect the performance of other turbines in the farm. This research explores how the increased flexibility of modern utility-scale wind turbine blades influences rotor aeroelastic behavior and interactions with farm flow. High-fidelity simulations of Sandia National Laboratories’ (SNL) National Rotor Testbed (NRT) wind turbine are presented. Flexible variations of the NRT baseline blade are simulated in a variety of realistic operational conditions typically expected at the SNL’s SWiFT facility in Lubbock, Texas. Solutions are then compared to investigate how specific changes to the structural properties of the NRT baseline blade’s design and construction can influence its aeroelastic response at the rotor and the evolution of the turbine’s wake.

Farrell, Alayna (ORCID:000000023555720X)↗
DOE OSTI2021

Multiscale Structural Characterization of a Smectic Liquid Crystalline Elastomer upon Mechanical Deformation Using Neutron Scattering

Liquid crystalline elastomers (LCEs) exhibit unique shape memory behavior due to the combination of liquid crystalline orientation and rubber elasticity. Multiscale structural characterization of these materials upon deformation is crucial to understanding their structure–property relationships. In this work, the structure evolution of an epoxy-based, main-chain LCE with deuterated flexible spacers upon uniaxial mechanical deformation is investigated at different length scales. Wide-angle and small-angle X-ray scattering (WAXS/SAXS) reveal the presence of smectic polymorphism and rotations of the smectic domains upon mechanical stretching, which is also confirmed by small-angle neutron scattering (SANS). Importantly, the selective deuteration enables an improved neutron scattering contrast between the smectic and amorphous domains. SANS patterns of the deformed, deuterated LCE exhibit strong scattering streaks that are not observed in SAXS or SANS of hydrogenated LCE, indicating the presence of highly aligned amorphous domains. The macroscopic orientation also results in the formation of structures in the micrometer scale revealed by the ultrasmall-angle neutron scattering (USANS) experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2024

In situ visualisation of zeolite anisotropic framework flexibility during catalysis

Zeolites exhibit framework flexibility driving their chemical and catalytic properties. Since the zeolitic pores are extremely small, a slight strain generated in the crystal induces compelling changes in shape, connectivity, accessibility, and the framework chemical properties. These modifications affected the adsorption and desorption of reactants/products and the diffusion within the channels during reaction. Using in situ 3D Bragg coherent X-ray diffraction imaging, we unveil the dynamics of the zeolite structure during catalysis, contraction and/or expansion of its framework also known as zeolite framework flexibility. Here, we imaged three-dimensionally a single faujasite zeolite crystal during the ethanol dehydration reaction revealing anisotropic lattice dynamics simultaneously to guest molecules formation. Understanding zeolite flexibility could permit to tune zeolites properties towards potentially higher adsorption and selectivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗