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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 469 records · Page 26

Experimental validation of a co-simulation architecture for modeling whole-building and detailed electrical distribution performance

This article presents an experimental validation of a co-simulation architecture for simultaneously modeling whole-building energy performance and detailed building electrical distribution system performance. The co-simulation architecture consists of a whole-building energy model (EnergyPlus®) embedded within a Modelica-based building electrical distribution system library called the Building Electrical Efficiency Analysis Model (BEEAM) using the Functional Mock-up Interface standard. We validate the model using experimental data collected at a full-scale test cell within Lawrence Berkeley National Laboratory’s FLEXLAB® facility. In conclusion, we show that the co-simulation model accurately predicts the electrical, mechanical, and thermal performance of the test cell for typical loads with both an AC and a DC electrical distribution topology.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Control of Quantized Spontaneous Emission from Single GaAs Quantum Dots Embedded in Huygens’ Metasurfaces

Advancements in photonic quantum information systems (QIS) have driven the development of high-brightness, on-demand, and indistinguishable semiconductor epitaxial quantum dots (QDs) as single photon sources. Strain-free, monodisperse, and spatially sparse local-droplet-etched (LDE) QDs have recently been demonstrated as a superior alternative to traditional Stranski–Krastanov QDs. However, integration of LDE QDs into nanophotonic architectures with the ability to scale to many interacting QDs is yet to be demonstrated. Here, we present a potential solution by embedding isolated LDE GaAs QDs within an Al 0.4 Ga 0.6 As Huygens’ metasurface with spectrally overlapping fundamental electric and magnetic dipolar resonances. We demonstrate for the first time a position- and size-independent, 1 order of magnitude increase in the collection efficiency and emission lifetime control for single-photon emission from LDE QDs embedded within the Huygens’ metasurfaces. Our results represent a significant step toward leveraging the advantages of LDE QDs within nanophotonic architectures to meet the scalability demands of photonic QIS.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Characterization of the atomic-level structure of γ-alumina and (111) Pt/γ-alumina interfaces

The atomic-level structure of platinum/γ-alumina interfaces is characterized in a model system of dense γ-alumina embedded with faceted Pt NPs produced by implantation of platinum ions into sapphire followed by thermal annealing in air at 800 °C. Aberration-corrected scanning transmission electron microscopy (STEM) was used to collect atomic-resolution images, which are compared to STEM image simulations of two experimentally-based bulk models of γ-alumina by Smrčok et al. and Zhou and Snyder. A density functional theory (DFT) based model of (111) interfaces with different chemical terminations (O, Al 1 , Al 2 ) of the γ-alumina developed by Oware Sarfo et al. is also compared to experimental STEM data from Pt/γ-alumina interfaces. Further, the Smrčok γ-alumina model provides a better fit than the Zhou structure to the bulk of the γ-alumina. The oxygen-terminated Oware Sarfo model best fits the experimental data and is a very good model close to the interface. However, the fit of the interface model to the experimental data is poorer beyond the third atomic layer in the γ-alumina. This is attributed to compromises required in the design of the model to limit the cell size and computational time for DFT calculations. Understanding the accuracy and limits of the structural models of γ-alumina and Pt/γ-alumina interfaces is important to further the understanding of the structure/property relationships in this system.

36 MATERIALS SCIENCE↗

Intelligent Software Agents: Sensor Integration and Response

Abstract In a post Macondo world the buzzwords are Integrity Management and Incident Response Management. The twin processes are not new but the opportunity to link the two is novel. Intelligent software agents can be used with sensor networks in distributed and centralized computing systems to enhance real-time monitoring of system integrity as well as manage the follow-on incident response to changing, and potentially hazardous, environmental conditions. The software components are embedded at the sensor network nodes in surveillance systems used for monitoring unusual events. When an event occurs, the software agents establish a new concept of operation at the sensing node, post the event status to a blackboard for software agents at other nodes to see , and then react quickly and efficiently to monitor the scale of the event. The technology addresses a current challenge in sensor networks that prevents a rapid and efficient response when a sensor measurement indicates that an event has occurred. By using intelligent software agents - which can be stationary or mobile, interact socially, and adapt to changing situations - the technology offers features that are particularly important when systems need to adapt to active circumstances. For example, when a release is detected, the local software agent collaborates with other agents at the node to exercise the appropriate operation, such as: targeted detection, increased detection frequency, decreased detection frequency for other non-alarming sensors, and determination of environmental conditions so that adjacent nodes can be informed that an event is occurring and when it will arrive. The software agents at the nodes can also post the data in a targeted manner, so that agents at other nodes and the command center can exercise appropriate operations to recalibrate the overall sensor network and associated intelligence systems. The paper describes the concepts and provides examples of real-world implementations including the Threat Detection and Analysis System (TDAS) at the International Port of Memphis and the Biological Warning and Incident Characterization System (BWIC) Environmental Monitoring (EM) Component. Technologies developed for these 24/7 operational systems have applications for improved real-time system integrity awareness as well as provide incident response (as needed) for production and field applications.

emergency response↗

Secure Firmware Update and Device Authentication for Smart Inverters using Blockchain and Physically Uncloable Function (PUF)-Embedded Security Module

Cybersecurity of inverters has been significantly important as inverters become smarter in cyber-physical environments. However, firmware security of smart inverters against firmware attacks from various attack vectors has been less studied. Furthermore, this paper proposes a secure firmware update and device authentication method using a blockchain-based public key infrastructure (PKI) management system and a physically unclonable function (PUF)-embedded security module in a smart inverter. The proposed method is validated by experiments.

blockchain↗

On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures

Direct coexistence molecular dynamics simulations of NaCl solutions and Lennard-Jones binary mixtures were performed to explore the origin of reported discrepancies between solubilities obtained by direct interfacial simulations and values obtained from the chemical potentials of the crystal and solution phases. We find that the key cause of these discrepancies is the use of crystal slabs of insufficient width to eliminate finite-size effects. We observe that for NaCl crystal slabs thicker than 4 nm (in the direction perpendicular to the interface), the same solubility values are obtained from the direct coexistence and chemical potential routes, namely, 3.7 ± 0.2 molal at T = 298.15 K and p = 1 bar for the JC-SPC/E model. Such finite-size effects are absent in the Lennard-Jones system and are likely caused by surface dipoles present in the salt crystals. We confirmed that μs-long molecular dynamics runs are required to obtain reliable solubility values from direct coexistence calculations, provided that the initial solution conditions are near the equilibrium solubility values; even longer runs are needed for equilibration of significantly different concentrations. We do not observe any effects of the exposed crystal face on the solubility values or equilibration times. For both the NaCl and Lennard-Jones systems, the use of a spherical crystallite embedded in the solution leads to significantly higher apparent solubility values relative to the flat-interface direct coexistence calculations and the chemical potential values. Finally, our results have broad implications for the determination of solubilities of molecular models of ionic systems

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Abnormal Transport and Magnetic Properties Induced by Change of the Phase Volume Ratio for YBa{sub 2}Cu{sub 3}O{sub 7-δ}/La{sub 0.67}Sr{sub 0.33}MnO{sub 3} Hybrids

Two elaborately designed hybrids consisting of superconducting YBa{sub 2}Cu{sub 3}O{sub 7-δ} (YBCO) and ferromagnetic La{sub 0.67}Sr{sub 0.33}MnO{sub 3} (LSMO), namely 20 × (YBCO(m)/LSMO(100 − m)) are prepared on single crystal SrTiO{sub 3} (STO) by pulsed laser deposition (PLD) with 20 being repetition periods and m = 90 and 10, respectively, which represents YBCO pulse number in a period. The films show highly c-oriented and epitaxial quality, suggested by XRD 𝜃–2𝜃 scans and pole figures. The 20 × (YBCO90/LSMO10) sample with a large YBCO volume fraction exhibits the typical character of a metal superconductor at about 90 K, while its transition width reaches 9.1 K, which is nearly eight times of that of the pure YBCO film. Above the superconducting transition temperature, a superparamagnetic signal rather than ferromagnetic behavior is observed, which may be associated with a diluted system consisting of the ferromagnetic nanoparticles embedded in the superconducting films. For the hybrid with a small YBCO volume fraction, i.e., the 20 × (YBCO10/LSMO90) sample, its transport behavior at normal state is insulating, and it is found that the Mott variable range hopping conduction dominates in this insulating phase in the temperature range 70–310 K. Obviously distinguishable insulator to superconductor (IS) transition occurs at 52 K, but the superconducting diamagnetic signals are very weak in the magnetic measurements below the IS temperature. For this sample, the magnetization loop at 100 K is ferromagnetic, yet manifested by a reduced coercive field and residual magnetization as compared with a pure LSMO film. In fact, both hybrids represent two kinds of nanocomposites, i.e., superconducting nanoparticles in a ferromagnetic matrix and ferromagnetic nanoparticles in a superconducting matrix, which benefits to study interfacial interactions due to an increased interface to value ratio and reduced size effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Using soft x-ray absorption spectroscopy to characterize electrode/electrolyte interfaces in-situ and operando

The interfaces between electrode and electrolyte play a vital role in various electrochemical systems. However, the understanding of such embedded interfaces and interfacial processes is still limited partly because of the short of proper characterizations tools, especially in-situ/operando techniques. Previously, substantial effort has been devoted in the development of in-situ/operando techniques to investigate the solid/liquid interfaces. One successful approach is the combination of in-situ liquid cells and soft x-ray absorption spectroscopy (sXAS). Here, we showcased several recent examples using such liquid-cell-based in-situ/operando sXAS method to study different aspects of the electrode/electrolyte interface under reaction conditions, including the adsorption and deposition of solute species on electrode surface, morphological and chemical changes of electrode surface, and potential-dependent orientations of interfacial solvent molecules. These examples demonstrated capability of such in-situ/operando sXAS techniques in providing element- and chemical-sensitive interfacial information. This in-situ/operando sXAS technique also opens the way to the investigation of various solid/liquid interfaces in other important heterogeneous reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Advances in Quantum Defect Embedding Theory

Quantum defect embedding theory (QDET) is a many-body embedding method designed to describe condensed systems with strongly correlated electrons localized within a given region of space, for example spin defects in semiconductors and insulators. Although the QDET approach has been successful in predicting the electronic properties of several point defects, several limitations of the method remain. Here, in this work, we propose multiple advances to the QDET formalism. We derive a doublecounting correction that consistently treats the frequency dependence of the screened Coulomb interaction, and we illustrate the effect of including unoccupied orbitals in the active space. In addition, we propose a method to describe hybridization effects between the active space and the environment, and we compare the results of several impurity solvers, providing further insights into improving the reliability and applicability of the method. We present results for defects in diamond and for molecular qubits, including a detailed comparison with experiments.

Chen, Siyuan [University of Chicago, IL (United St↗

Exploiting Nonlinear Elasticity for Anomalous Magnetoresponsive Stiffening

Here, a paradigm for enhanced magnetorheological elastic materials is introduced and experimentally established. We show that a nonlinearly stiffening polymer matrix can be exploited to achieve anomalous magneto-elastomer stiffening exceeding standard magneto-elastomer theory and experiment in terms of percentage stiffness change and sensitivity to applied magnetic flux. Using a model system of a semifexible fibrin network embedded with micron sized carbonyl iron particles, we demonstrate that even at a modest particle volume fraction (0.5-4%), a coupling between the magnetically-interacting dipoles and a strain-stiffening polymer mesh provides previously unexplored opportunities for material design. Our experiments indicate that confined particles within thefibrin network internally tension and stiffen the polymer mesh when an external field is applied, resulting in a field-dependent stiffening response from the polymer mesh that superposes with the magnetic interparticle interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Additively manufacturable micro-mechanical logic gates

Early examples of computers were almost exclusively based on mechanical devices. Although electronic computers became dominant in the past 60 years, recent advancements in three-dimensional micro-additive manufacturing technology provide new fabrication techniques for complex microstructures which have rekindled research interest in mechanical computations. Here we propose a new digital mechanical computation approach based on additively-manufacturable micro-mechanical logic gates. The proposed mechanical logic gates (i.e., NOT, AND, OR, NAND, and NOR gates) utilize multi-stable micro-flexures that buckle to perform Boolean computations based purely on mechanical forces and displacements with no electronic components. A key benefit of the proposed approach is that such systems can be additively fabricated as embedded parts of microarchitected metamaterials that are capable of interacting mechanically with their surrounding environment while processing and storing digital data internally without requiring electric power.

36 MATERIALS SCIENCE↗

Gaussian geometric discord of two-mode systems in a thermal environment

In the framework of the theory of open systems based on completely positive quantum dynamical semigroups, we give a description of the Gaussian geometric discord for a system consisting of two non-interacting non-resonant bosonic modes embedded in a thermal environment. We take as initial state of the system a two-mode squeezed thermal state and describe the time evolution of the Gaussian geometric discord under the influence of the thermal bath. By tracing the distance between the state of the considered subsystem and the closest classical-quantum Gaussian state we evaluate the Gaussian geometric discord for all times and temperatures. The geometric discord has finite values between 0 and 1 and decreases asymptotically to zero at large times and temperatures with oscillations on the time axis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Polarization-Driven Topological Insulator Transition in a GaN/InN/GaN Quantum Well

Topological insulator (TI) states have been demonstrated in materials with a narrow gap and large spin-orbit interactions (SOI). Here we demonstrate that nanoscale engineering can also give rise to a TI state, even in conventional semiconductors with a sizable gap and small SOI. Based on advanced first-principles calculations combined with an effective low-energy k∙p Hamiltonian, we show that the intrinsic polarization of materials can be utilized to simultaneously reduce the energy gap and enhance the SOI, driving the system to a TI state. The proposed system consists of ultrathin InN layers embedded into GaN, a layer structure that is experimentally achievable.

bio-inspired↗

Gutzwiller hybrid quantum-classical computing approach for correlated materials

Rapid progress in noisy intermediate-scale quantum (NISQ) computing technology has led to the development of novel resource-efficient hybrid quantum-classical algorithms, such as the variational quantum eigensolver (VQE), that can address open challenges in quantum chemistry, physics, and material science. Proof-of-principle quantum chemistry simulations for small molecules have been demonstrated on NISQ devices. While several approaches have been theoretically proposed for correlated materials, NISQ simulations of interacting periodic models on current quantum devices have not yet been demonstrated. Here, we develop a hybrid quantum-classical simulation framework for correlated electron systems based on the Gutzwiller variational embedding approach. We implement this framework on Rigetti quantum processing units (QPUs) and apply it to the periodic Anderson model, which describes a correlated heavy electron band hybridizing with noninteracting conduction electrons. Our simulation results quantitatively reproduce the known ground state quantum phase diagram including metallic, Kondo and Mott insulating phases. This is the first fully self-consistent hybrid quantum-classical simulation of an infinite correlated lattice model executed on QPUs, demonstrating that the Gutzwiller hybrid quantum-classical embedding framework is a powerful approach to simulate correlated materials on NISQ hardware. This benchmark study also puts forth a concrete pathway towards practical quantum advantage on NISQ devices.

36 MATERIALS SCIENCE↗

Sub-Poissonian phonon statistics in an acoustical resonator coupled to a pumped two-level emitter

The concept of an acoustical analog of the optical laser has been developed recently in both theoretical and experimental works. We here discuss a model of a coherent phonon generator with a direct signature of the quantum properties of sound vibrations. The considered setup is made of a laser-driven quantum dot embedded in an acoustical nanocavity. The system dynamics is solved for a single phonon mode in the steady-state and in the strong quantum dot—phonon coupling regime beyond the secular approximation. We demonstrate that the phonon statistics exhibits quantum features, i.e., is sub-Poissonian.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Polarized 3He gas circulating technologies for neutron analyzers

We outline our project to develop a circulating polarized helium-3 system for developing of large, quasi-continuously operating neutron analyzers. The project consisted of four areas: 1) Development of robust external cavity narrowed diode laser output with spectral line width < 0.17 nm and power of 2000 W. 2) Development of large glass polarizing cells using cell surface treatments to obtain long relaxation lifetimes. 3) Refinements of the circulation system with an emphasis on gas purification and materials testing. 4) Design/fabrication of a new polarizer system. 5) Preliminary testing of the new polarizer. 1. Developed Robust High-Power Narrowed Laser The optical configuration of the laser was discussed in the proposal and will be reviewed in the body of this report. The external cavity is configured to mutually lock the wavelength of five 10-bar laser stacks. All the logistical milestones were been met and critical subsystems- laser stack manifold and power divider, external laser cavity, and output telescope- were assembled and tested at low power. Each individual bar is narrowed to ~0.05 nm; when combined the laser has a cumulative spectral width of 0.17 nm across the entire beam due to variations of the bars central wavelength by +/- 0.1 nm, which is similar to that of Volume Bragg Grating narrowed laser bars. This configuration eliminates the free-running “pedestal” that occurs in other external cavity diode lasers. The full-scale laser was completed in 2016 and was used in both the older and newer helium polarizers. This laser was operated at 75% power for periods of up to 8 hours. Once installed, the spectrum became slightly broader (~.25 nm) at full power; this is likely due to very slight misalignments that occurred during handling. 2. Developed the processes to create uniform sintered sol-gel coatings. Our work on cell development comprised: 1) Production of large GE180 cells and explore different means of cell preparation, and 2) Development of apply sol-gel coatings to the interior of both borosilicate and aluminosilicate cells. We applied six sol-gel coatings. By modifying the mixture and developing procedures to drain and dry the cell, we produced visually uniform coatings on the interior of the cells. We now have perfected that process as described below in our report. We were able to accelerate the testing of cells using an ex situ method that avoids installing each cell into a polarizer. In the project’s last year, we conducted 38 external tests of 8 different cells. We also installed two sol-gel coated cells in our polarizers. We created cell with long ex situ relaxation lifetimes, one of which exceeded 40 hours. However, when installed in the polarizer the measured lifetime is 8 hours or less. 3. Demonstrated cycling of polarized gas and ex situ cell testing We are now cycling polarized gas from the polarizer to glass vessels and back. This has allowed us, for the first time, to make ex situ T1 measurements of polarizing cells without installing them into the polarizer itself. This has greatly improved our productivity in producing cells and evaluating our cell preparation processes. We continued development of the gas handling system in parallel with fabricating new polarizer. The integrated system was tested by the end of 2016. We now regularly cycle gas into and out of the polarizer. 4. Completed new polarizer infrastructure and control systems. We completed the new polarizer infrastructure in November 2016. The polarizer subsystems are 1) the frame, 2) the oil flow system, 3) the gas handling system, 4) the pressure vessel, with embedded solenoid, 5) cell mounting hardware with heat spreaders, and 6) electrical power and instrumentation. 5. Carried out initial tests of polarizer. We completed initial testing of the polarizer in April and May of 2017. These tests were carried out for periods up to 6 hours with laser power between 750 and 1300 Watts. The laser performed well and the polarization with asymptotic to 45 percent, which was below expectations. This low value resulted from a stationary thermal inversion in the cell that caused most of the laser power to be absorbed near the laser inlet window and deprived the lower portions of the cell of pumping laser light. Possible solutions to this problem include enhanced cooling of the cell near the laser entry and slight detuning of the laser. 6. Ongoing work. Our polarizer development efforts are ongoing to pursue our interest in neutron analyzers, nuclear targets, and providing helium for medical imaging. Current tests in the pipeline include: 1. Testing cooling enhancements to improve laser penetration of spectrally narrow lasers; 2. Testing of a cell with isolation valves that minimizes diffusive contact with gas handling hardware during polarization; 3. Testing of smaller hybrid cells with reduced alkali loading; 4. Producing polarized helium-3 for MRI imaging at the University of Missouri.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

HT Model Dataset

This website contains the dataset that was used for writing the manuscript "HT Model: Using the Molecular Transformer for predicting hydrotreating reactions" (PNNL-SA-186589) The dataset includes a collection of hydrotreating reactions compiled from 41 peer-reviewed literature sources. These sources contain experimental data related to hydrotreating reactions. These reactions involve the reaction of chemical compounds with hydrogen gas in the presence of a catalyst to remove heteroatoms or to convert specific functional groups. The dataset contains reactions both with and without reaction conditions. Reaction conditions refer to the specific parameters under which the reaction takes place, such as temperature and pressure. For each reaction, the dataset includes both SMILES and SELFIES representations. SMILES (Simplified Molecular Input Line Entry System) and SELFIES (SELF-referencIng Embedded Strings) are two popular notations used to represent chemical structures in a compact and standardized format. The dataset was created with the aim of training a predictive model, specifically using the Molecular Transformer architecture.

bioprocessing, hydrotreating, deep learning algori↗

MFIX-Exa: Performance prediction of multiphase energy conversion devices

MFIX-Exa targets the high-fidelity CFD-DEM model in which particles are unresolved by the fluid grid (typically using a fluid mesh approximately twice the particle diameter) but discrete particle dynamics including collisions are resolved with a simple linear-spring dashpot model. The fluid field is solved with a modern low Mach number formation of a cell-centered, nodal-pressure approximate projection method using a Godunov scheme . Physics capabilities include: complex geometries via embedded boundaries (EBs), open and closed system ideal gas equations of state, species transport and heterogeneous chemi- cal reactions. MFIX-Exa is built on the AMReX software framework, the ECP Block-Structured Adaptive Mesh Refinement (AMR) Co-Design Center, which allows the code to be portable and performant.Further integration into the ECP ecosystem includes HYPRE linear solvers and Ascent for in situ visualization. Current project efforts focus on scaling up realistic simulations to the KPP of the challenge problem: NETs 50kW chemical looping reactor, shakedown and scaling on JSLE and OLCF TDS systems and reaching for any remaining performance improvements.

Musser, Jordan↗