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At least 811 records · Page 45

All sources NASA NTRS DOE OSTI

DOE OSTI2023

Nanophotonic quantum sensing with engineered spin-optic coupling

Nitrogen vacancy centers in diamond provide a spin-based qubit system with long coherence time even at room temperature, making them suitable ambient-condition quantum sensors for quantities including electromagnetic fields, temperature, and rotation. The optically addressable level structures of NV spins allow transduction of spin information onto light-field intensity. The sub-optimal readout fidelity of conventional fluorescence measurement remains a significant drawback for room-temperature ensemble sensing. Here, we discuss nanophotonic interfaces that provide opportunities to achieve near-unity readout fidelity based on IR absorption via resonantly enhanced spin-optic coupling. Spin-coupled resonant nanophotonic devices are projected to particularly benefit applications that utilize micro- to nanoscale sensing volume and to outperform present methods in their volume-normalized sensitivity.

42 ENGINEERING↗

DOE OSTI2020

Hanford Immobilized Low-Activity Waste Transportation System Testing Results - 20043

The immobilized low-activity waste (ILAW) transportation system is a first-of-a-kind system that is being designed and tested to transport ILAW glass-filled containers from Hanford's Waste Treatment and Immobilization Plant (WTP) Low-Activity Waste (LAW) Facility to the Integrated Disposal Facility (IDF) burial trench for permanent disposal. A prototype design and fabrication of one transport trailer and four engineered ILAW pallets was completed in mid-2018. Prototype qualification testing to verify adequacy of the design was completed in 2019 by Washington River Protection Solutions (WRPS) and affiliate ATKINS SNC-Lavalin Group. Prototype testing was completed to advance design maturation across all operational and facility interfaces, and under adverse environmental and operating conditions, including thermal assessment of the system at peak projected temperatures. Test design, observation, and feedback was well represented and supported by all ILAW Transportation System interfacing organizations: WTP constructor Bechtel National, Inc.; IDF operator CH2M (CHPRC); transportation contractor Mission Support Alliance (MSA); the U. S. Department of Energy Richland Operations Office (DOE/RL) and Office of River Protection (DOE/ORP); and Washington State Department of Ecology. This paper presents the results of prototype qualification testing and opportunities for design improvements based on testing. Changes to the final design as a result of prototype testing include improvements in safety, ergonomics, operational flexibility, and As-Low-As-Reasonably-Achievable (ALARA) applications. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

Prediction of carbon nanostructure mechanical properties and the role of defects using machine learning

Graphene-based nanostructures hold immense potential as strong and lightweight materials, however, their mechanical properties such as modulus and strength are difficult to fully exploit due to challenges in atomic-scale engineering. This study presents a database of over 2,000 pristine and defective nanoscale CNT bundles and other graphitic assemblies, inspired by microscopy, with associated stress–strain curves from reactive molecular dynamics (MD) simulations using the reactive INTERFACE force field (IFF-R). These 3D structures, containing up to 80,000 atoms, enable detailed analyses of structure-stiffness-failure relationships. By leveraging the database and physics- and chemistry-informed machine learning (ML), accurate predictions of elastic moduli and tensile strength are demonstrated at speeds 1,000 to 10,000 times faster than efficient MD simulations. Hierarchical Graph Neural Networks with Spatial Information (HS-GNNs) are introduced, which integrate chemistry knowledge. HS-GNNs as well as extreme gradient boosted trees (XGBoost) achieve forecasts of mechanical properties of arbitrary carbon nanostructures with only 3 to 6% mean relative error. The reliability equals experimental accuracy and is up to 20 times higher than other ML methods. Predictions maintain 8 to 18% accuracy for large CNT bundles, CNT junctions, and carbon fiber cross-sections outside the training distribution. The physics- and chemistry-informed HS-GNN works remarkably well for data outside the training range while XGBoost works well with limited training data inside the training range. The carbon nanostructure database is designed for integration with multimodal experimental and simulation data, scalable beyond 100 nm size, and extendable to chemically similar compounds and broader property ranges. The ML approaches have potential for applications in structural materials, nanoelectronics, and carbon-based catalysts.

Winetrout, Jordan J.↗

DOE OSTI2026

Primary biomolecular adsorption energetics of core–shell nanocomplexes: Implications for biological interactions

Molecular organization at the nano-bio interface governing the colloidal stability, reactivity, immune recognition, and drug delivery performance of nanoparticles remains difficult to predict. Quantifying the primary hydration energetics of biomolecule-coated nanomaterials can determine those interactions and provide a basis for engineered nanocarriers with tailored behavior in biological systems. Here, we measured the thermodynamics of water adsorption on patchy dry magnetite (Fe 3 O 4 ) nanoparticles coated with three model biomolecules, bovine serum albumin, potato starch, and lauric acid and compared these properties to the hydration energetics of the corresponding free dry biomolecules. The results demonstrate how the surface functionalization alters the hydrophilicity, the accessible hydrophilic surface, and the interaction potential of the nanocomplex surface with biological media. The protein coating increases the interaction potential of the surface of the nanocomplex. The weaker interaction potential of the polysaccharide coating and the relatively large hydrophilic surface area allow dynamic and reversible binding, while the fatty acid rearranges into a partial bilayer with very strong hydrophilicity. The findings establish the hydration enthalpy as a quantitative basis to determine and interpret nanoparticle interactions with proteins, membranes, and biological fluids, and provide a thermodynamic foundation for designing nanocarriers with predictable biological reactivity.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Real-time time-dependent density functional theory in Quantum Espresso and related codes

A set of subroutines that interact with an existing computer program, Quantum Espresso (QE), that takes a set of electronic orbitals from QE and propagates them forward in time in response to a number of perturbations. These perturbations include the motion of ions and a wide spectrum of applied electromagnetic fields (e.g., static magnetic fields, slowly-varying electric fields, x-rays, etc.). From the time evolution of the electronic orbitals comes time-varying values of physical observables like the electronic charge and current densities and atomic forces. These are further post-processed to yield properties of interest like stopping powers, conductivities, and the dynamic structure factor. The electronic orbitals are described in a plane wave basis and the equations of motion are carried out using a unitary or approximately unitary time propagation algorithm. Related work will include subroutines for interfacing this capability, as well as others that already exist within QE, with a fork of QE that is more extensible and modular.SAND2019-12611 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Baczewski, Andrew↗

DOE OSTI2024

Electron mobility enhancement by electric field engineering of AlN/GaN/AlN quantum-well HEMTs on single-crystal AlN substrates

To enhance the electron mobility in quantum-well high-electron-mobility transistors (QW HEMTs), we investigate the transport properties in AlN/GaN/AlN heterostructures on Al-polar single-crystal AlN substrates. Theoretical modeling combined with experiment shows that interface roughness scattering due to high electric field in the quantum well limits mobility. Increasing the width of the quantum well to its relaxed form reduces the internal electric field and scattering, resulting in a binary QW HEMT with a high two-dimensional electron gas (2DEG) density of 3.68×1013 cm–2, a mobility of 823 cm2/Vs, and a record-low room temperature (RT) sheet resistance of 206 Ω/□. Further reduction of the quantum well electric field yields a 2DEG density of 2.53×1013 cm–2 and RT mobility > 1000 cm2/V s. These findings will enable future developments in high-voltage and high-power microwave applications on the ultrawide bandgap AlN substrate platform.

Physics↗

DOE OSTI2025

Electronic Excitation‐Driven β‐Ga 2 O 3 Metastability Transformation and Self‐Organization Mechanism: β→κ/γ/δ Phases

Here, irradiation-driven multiphase self-organization presents emergent opportunities for the customization of nanoscale engineering properties, dynamically tuning strain-field distributions and interfacial electronic structures. Responding to intense electronic excitation-induced energy deposition, the dominant phase transformations, with varying Gibbs free energy $Δ,G^o_f$ are confirmed as β → κ → γ → δ that are located in specific microregions for Gallium (III) oxide (Ga 2 O 3 ), as follows: (i) Surface-localized interstitial accumulation under compressive stress triggers β → δ via semi-coherent interface formation. (ii) Tensile stress within latent tracks drives vacancy-mediated oxygen layer truncation (4/12 periodicity along ⟨0001⟩), stabilizing coherent 4H (ABCB) κ and 3C (ABC) β (ABC) interfaces through strain-compensated octahedral distortion. (iii) Screw dislocation-mediated lattice relaxation induces β → γ via cation disordering (Ga 3+ occupancy at β-interstitial sites), forming metastable spinel γ with mixed occupancy across 16d/8a Wyckoff sites. Irradiation-driven β-Ga 2 O 3 →κ/γ/δ transitions, as mechanistically revealed via inelastic thermal spike (i-TS) calculations and molecular dynamics simulations, induce defect-mediated nonlinear photoresponse, critical for optoelectronic engineering.

Han, Xinqing [Shandong Univ., Jinan (China)]↗

DOE OSTI2025

BOPTest As a Platform for Building Controls and Grid-Interactive Buildings Workforce Training

Building automation and controls are becoming increasingly complex with the emergence of Grid Integrated Efficient Buildings (GEBs) as well as new highly efficient sequences of operation and data-driven control schemes. However, there remains a significant gap in hands-on training opportunities for building operators and technicians to gain practical experience with advanced control systems in a low-risk environment. This paper presents BOPTEST (Building Optimization Performance Test) as a suitable platform for workforce training in building controls and GEB technologies. BOPTEST provides a suite of standardized building simulation test cases with a REST API, real-time control interfaces through BACnet, semantic models connecting users to building data, and built-in calculation of control metrics and performance indicators. The platform enables trainees to interact with virtual buildings using industry-standard protocols while learning how to implement and innovate control strategies. The training platform is designed to offer a structured and interactive learning experience for building engineers, helping them effectively develop, learn, and retain skills in fault identification, troubleshooting, and correction. The workflow is divided into three main phases: 1) Setup, 2) Exercise, and 3) Review, each comprising specific activities performed by either the instructor or the student. Initial pilot training sessions have yielded positive feedback from instructors and participants and demonstrates that BOPTEST effectively fills an industry need for a low-risk training resource via simulation of real building control systems, allowing trainees to gain practical experience before working in the field. The platform's ability to provide immediate performance feedback while maintaining familiar industry interfaces makes it particularly suitable for workforce development programs. This work provides a replicable model for leveraging building simulation in control education and training.

Paul, Lazlo↗

DOE OSTI2025

BOPTEST as a Platform for Building Controls and Grid-Interactive Buildings Workforce Training

Paul, Lazlo↗

DOE OSTI2021

Traction-separation response of bilayer graphene interfaces: The role of an intercalated single atomic layer of water molecules and hydroxyl groups

Molecular dynamics simulations of the normal and shear traction-separation response of dry and wet bilayer graphene interfaces were performed. The influence of a single, atomic layer of water molecules sandwiched between graphene layers and hydroxyl functionalization on one or both layers were investigated. Hydroxyl groups provided a shielding effect during normal separation while favoring stick-slip friction under sliding conditions. The single, atomic layer of water molecules confined between hydrophilic and asymmetric hydrophobic/hydrophilic surfaces was found to ease sliding friction. The mechanisms arose from the balance between the attractive and repulsive graphene/water interactions through bridges of single water molecules between the two surfaces and the structure of the water monolayer under confinement for which an out-of-plane water/water hydrogen bond network could not be developed. The single, atomic layer of water molecules reduced the sliding friction the most when both surfaces were hydrophilic and lowered the sliding friction of the asymmetric hydrophobic/hydrophilic interfaces to that when both surfaces were hydrophobic. An optimal hydroxyl surface coverage of less than 10% may exist for efficient water lubrication, with diminishing effect with increasing number of hydroxyl groups. Finally, the findings offer a design strategy for assembling bilayer graphene interfaces with tailored friction and sliding contact properties.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Perspectives on Microfluidics for the Study of Asphaltenes in Upstream Hydrocarbon Production: A Minireview

The utilization of microfluidics has generated deep insights into asphaltene precipitation mechanisms and oil–water emulsion stabilization. Agglomeration and precipitation of asphaltenes can cause flow assurance problems during the extraction and transportation of crude oil. Change in temperature, pressure, reservoir conditions, and solvents can change the local environment, leading to asphaltene precipitation. Understanding asphaltene properties and precipitation pathways becomes critical in devising mitigation methods, demulsifiers, and suitable conditions during hydrocarbon processing. Microfluidics has helped in high throughput measurement studies, understanding critical processing conditions, fast demulsifier screening, and the effect of solvent concentration on deposition, generating useful information for utilization at the point of resource extraction facilitating improved resource management. It has become possible to capture the porous, complex nature of reservoir formations and the interaction of chemicals during precipitation through integrated analytics and visualization studies available only through microfluidics. The use of droplet microfluidics, with optical microscopy and high-speed imaging to study the oil–water interface, has resulted in greater understanding of the role of asphaltenes in interfacial properties and emulsion stabilization. Here, this minireview highlights the crucial aspects of microfluidics that have been used to understand physicochemical behavior and dynamics of asphaltene deposition. Some of the unique devices have been presented focusing on the key elements of microfluidics design, fabrication, and analysis, as the insight obtained from microfluidics strongly depends on the device design and the controllability of the experimental parameters. Successful implementation of microfluidics for efficient and controlled experiments, short analysis time scales and rapid screening, and generation of high-quality, reliable data that convey asphaltene deposition issues and interface behavior in emulsions shows the importance of microsystems for advancing knowledge in hydrocarbon production and processing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Impact of particle arrays on phase separation composition patterns

We examine the symmetry-breaking effect of fixed constellations of particles on the surface-directed spinodal decomposition of binary blends in the presence of particles whose surfaces have a preferential affinity for one of the components. Our phase-field simulations indicate that the phase separation morphology in the presence of particle arrays can be tuned to have a continuous, droplet, lamellar, or hybrid morphology depending on the interparticle spacing, blend composition, and time. In particular, when the interparticle spacing is large compared to the spinodal wavelength, a transient target pattern composed of alternate rings of preferred and non-preferred phases emerges at early times, tending to adopt the symmetry of the particle configuration. We reveal that such target patterns stabilize for certain characteristic length, time, and composition scales characteristic of the pure phase-separating mixture. To illustrate the general range of phenomena exhibited by mixture-particle systems, we simulate the effects of single-particle, multi-particle, and cluster–particle systems having multiple geometrical configurations of the particle characteristic of pattern substrates on phase separation. Our simulations show that tailoring the particle configuration, or substrate pattern configuration, a relative fluid-particle composition should allow the desirable control of the phase separation morphology as in block copolymer materials, but where the scales accessible to this approach of organizing phase-separated fluids usually are significantly larger. Limited experiments confirm the trends observed in our simulations, which should provide some guidance in engineering patterned blend and other mixtures of technological interest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Experimental investigation of internal two-phase flow structures and dynamics of quasi-stable sheet cavitation by fast synchrotron x-ray imaging

The quasi-stable sheet cavitation produced in a small Venturi channel is investigated using a fast synchrotron X-ray imaging technique aided with conventional high speed photography. The use of X-rays instead of visible light solves cavitation opacity related issues, and X-ray phase contrast-based edge enhancement enables high-definition visualization of the internal two-phase morphology. The simultaneous acquisition of time-resolved velocity and void fraction fields through post-processing the recorded X-ray images reveals, for the first time, the complex diphasic flow structures inside the sheet cavity, which is essentially divided into 6 characteristic parts. Distinct from the current mainstream view, the globallysteady sheet cavitation is found to be characterized by a weak but constantly-existing re-entrant flow that can penetrate the entire cavity. The turbulent velocity fluctuations inside the sheet cavity are also investigated. The turbulence level in the reverse flow region is observed to be as low as in the outer main flow demonstrating the relatively steady status of the reentrant flow. Unlike the streamwise and cross-stream fluctuations, the shear stress appears to be weakly correlated with the velocity gradient. The collapse of vapor phase and the vaporization at the upstream cavity interface are found to be the primary causes of shear stress intensification.

42 ENGINEERING↗

DOE OSTI2021

Coupling of a single tin-vacancy center to a photonic crystal cavity in diamond

In this work, we demonstrate optical coupling between a single tin-vacancy (SnV) center in diamond and a free-standing photonic crystal nanobeam cavity. The cavities are fabricated using quasi-isotropic etching and feature experimentally measured quality factors as high as ~11000. We investigate the dependence of a single SnV center's emission by controlling the cavity wavelength using a laser-induced gas desorption technique. Under resonance conditions, we observe an intensity enhancement of the SnV emission by a factor of 12 and a 16-fold reduction of the SnV lifetime. Based on the large enhancement of the SnV emission rate inside the cavity, we estimate the Purcell factor for the SnV zero-phonon line to be 37 and the coupling efficiency of the SnV center to the cavity, the β factor, to be 95%. Our work paves the way for the realization of quantum photonic devices and systems based on efficient photonic interfaces using the SnV color center in diamond.

42 ENGINEERING↗

DOE OSTI2023

Rapid Simulation of Unconventional Reservoirs by Multidomain Multiresolution Modeling Based on the Diffusive Time of Flight

Summary The fast marching method (FMM)-based rapid flow simulation has been shown to accelerate simulation efficiency by orders of magnitude by transforming 3D simulation to equivalent 1D simulation using the concept of the “diffusive time of flight” (DTOF). However, the 1D transformation does not directly apply to multiwell problems. In this paper, we propose a novel DTOF-based multidomain multiresolution discretization scheme to accelerate multiwell simulation of unconventional reservoirs. Our method formulates multiwell simulation problems based on the DTOF which displays the pressure front propagation in unconventional reservoirs. The DTOF contours are used to partition the reservoir into local and shared domains. A local domain is where the flow is dominated by a single well, and the shared domain is where the fluid flow is influenced by multiple wells. The DTOF contours expand independently in local domains and interfere in the shared domain. After the partitioning, each domain is discretized using a multiresolution scheme whereby the original 3D fine mesh is preserved near the wells to account for detailed physics including gravity, and the rest of the domain is discretized into 1D mesh based on the DTOF contours to alleviate the simulation workload. The power and efficacy of our approach are demonstrated using synthetic and field-scale simulation models with different degrees of geologic and well-completion complexity. The simulation results, number of active cells, and computation time for the proposed discretization scheme are compared with the original high-fidelity 3D model for each case. The results show that the proposed method is suitable for multiwell simulation problems in unconventional reservoirs and can accelerate flow simulations by orders of magnitude with minimal loss of accuracy. The novelty of this work is the creation of DTOF-derived multiresolution discretization with local and shared domains to simplify and accelerate the calculation of subsurface flow problems, especially in unconventional reservoirs. Our workflow can be easily interfaced with commercial simulators, making it suitable for large-scale field applications.

Engineering↗

DOE OSTI2021

Matrix Graphite Material Models In Pebbles and Compacts For Bison

The cores and reflectors in high-temperature gas-cooled reactors (HTGRs) are made of graphite materials, with the graphite acting as a moderator, a fuel host matrix, or the foundation for various structural components. This study aims to survey the models in the literature for graphite materials being used as host matrices in pebble/fuel compacts and to implement those surveyed models into Bison to conduct an early assessment of graphite's thermo-mechanical response under various reactor conditions. In this study, thermal (e.g., thermal conductivity, and specific heat capacity) and mechanical (e.g., elastic properties, thermal expansion, irradiation-induced dimensional changes, and irradiation-induced creep) material models for various graphite grades (e.g., H-451, IG-110, G-348, 2020, A3-3, and A3-27) are incorporated into Bison. Two benchmark problems are then exercised utilizing these new graphite-related capabilities: (1) modeling an Advanced Gas Reactor (AGR)-2 fuel compact, and (2) modeling the debonding of a particle-matrix interface.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Thermoelectric Temperature Measurement of Deforming Solids

Sold phase processing (SPP) utilizes large deformations and elevated but sub-melting temperatures to process materials in an energy-efficient manner to achieve high-performance properties. Studying the fundamental material science and kinetics requires an accurate temperature history of the process, but accurately measuring temperature at the point of deformation is very difficult. This study uses the thermoelectric principle to allow for the direct measurement of a deforming surface by turning the workpieces themselves into the measurement device. By so doing, results measured temperatures are closer to the actual deforming interface, more accurate, more responsive, and more reliable than corresponding measurements taken with standard thermocouples.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Energy Services Interface: Requirements Document

This energy services interface (ESI) requirements document represents a process step in the path for creating an ESI specification, which will describe the technical characteristics of an ESI. This document outlines the concepts that need to be covered in the ESI specification, such as principal functions of the ESI, grid services communicated through the ESI, and the ESI lifecycle. It provides context for the Department of Energy’s (DOE’s) Grid Modernization Laboratory Consortium (GMLC) to engage industry participants in the development of the ESI specification. To do this, it describes the desired contents of the ESI specification and provides examples of the type of material that needs to be included in it. The purpose of the ESI specification is to define the requirements that are to be addressed in information and communications technology (ICT) interface standards for enabling the integration of a facility containing responsive distributed energy resources (DER facility) to an electric system consistent with the fundamental ESI principles. In this context, a DER facility may consist of a single DER with a communicating controller or may be as complex as a microgrid campus with several buildings and many DERs. The ESI specification is not a technical interface standard, but the requirements in the specification can be used to check that existing, augmented, or new interface standards meet the interoperability requirements of the ESI concept, which is explained further in this document. In this way, the ESI specification can be used to guide standards advancement work in multiple standards development organizations. To explain the scope of the ESI specification, this ESI requirements document provides examples of situations (or illustrative applications) for using an ESI to coordinate DER flexibility for grid operations. These examples originate from foundational work for describing common grid-DER service agreements that are anticipated to be supported using this interface.

24 POWER TRANSMISSION AND DISTRIBUTION↗