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All sources NASA NTRS DOE OSTI

DOE OSTI2026

S 8 ring content in liquid sulfur determined from x-ray diffraction

The S 8 ring content in liquid sulfur has been determined from the 4.47 Å peak in the x-ray pair distribution function over the temperature range −55 °C –330 °C. This peak represents the characteristic 3rd and 4th nearest atom-atom distances across an S 8 -ring. Three procedures were used to calculate the S 8 -ring fraction; scaling to crystalline β-S, a linear combination fit and a direct integration method. All methods gave similar values, indicating that approximately one third of the S 8 -rings break up upon melting into a distribution of short chains with an average length of 5 ± 2 atoms. Our results contradict established models of low temperature sulfur that indicate below the λ-transition the liquid comprises almost entirely of S8-rings. In addition, we find the S 8 -ring fraction increases to 76 ± 10% at −30 °C in the supercooled liquid, and decreases to 23% ± 3% at 330 °C in the high temperature melt. First principle molecular dynamics calculations confirm the onset of dynamic ring distortion via broad bond angle distributions, associated with the interstitial region between the first and second peaks in the pair distribution function. Our results are consistent with the presence of a propensity of short chains in the low temperature liquid, that are required for the bond switching mechanism responsible for the polymerization process to occur at the λ-transition temperature, T λ .

lambda transition↗

DOE OSTI2024

Mapping the proteogenomic landscape enables prediction of drug response in acute myeloid leukemia

Acute myeloid leukemia is a poor prognosis cancer commonly stratified by genetic aberrations, but these mutations are often heterogeneous and don’t always predict therapeutic response. Here we combine transcriptomic, proteomic, and phosphoproteomic datasets with ex vivo drug sensitivity data to help understand the underlying pathophysiology of AML beyond mutations. We measured the proteome and phosphoproteome of 210 patients and combined them with genomics and transcriptomic measurements to identify four proteogenomic subtypes that complemented existing genetic subtypes. We then built a predictor to classify samples into subtypes based on 147 molecular features and mapped them to a ‘landscape’. Each region of this landscape corresponded to specific drug response patterns. We then built a drug response prediction model to identify drugs that target distinct subtypes. We can ultimately use these models to predict drug treatment response and prioritize treatments. Finally, we extended our models and mapped a series of cell lines representing various stages of quizartinib resistance into our subtype landscape, predicting and experimentally validating a switch in sensitivity to venetoclax to panobinostat, two drugs with very different mechanisms than quizartinib. Our results show how multi-omics data together with drug sensitivity data can inform therapy stratification and drug combinations in AML.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1993

FD-TD modeling of 2-D dielectric waveguides for propagation and scattering of femtosecond optical solitons

Experimentalists have produced all-optical switches capable of 100-fs responses. To adequately model such switches, nonlinear effects in optical materials (both instantaneous and dispersive) must be included. In principle, the behavior of electromagnetic fields in nonlinear dielectrics can be determined by solving Maxwell's equations subject to the assumption that the electric polarization has a nonlinear relation to the electric field. However, until our previous work, the resulting nonlinear Maxwell's equations have not been solved directly. Rather, approximations have been made that result in a class of generalized nonlinear Schrodinger equations (GNLSE) that solve only for the envelope of the optical pulses. In this paper, we present first-time calculations from the vector nonlinear Maxwell's equations of femtosecond soliton propagation and scattering, including carrier waves, in two-dimensional systems of dielectric waveguides exhibiting the Kerr and Raman quantum effects. We use the finite-difference time-domain (FD-TD) method in an extension of our 1-D work. There, in a fundamental innovation, we treated the linear and nonlinear convolutions for the electric polarization as new dependent variables. By differentiating these convolutions in the time domain, we derived an equivalent system of coupled, nonlinear second-order ODE's. These equations together with Maxwell's equations form the system that is solved to determine the electromagnetic fields in inhomogeneous nonlinear dispersive media. Backstorage in time is limited to only that needed by the time-integration algorithm for the ODE's, rather than that needed to store the time-history of the kernel functions of the convolutions (1000-10,000 time steps). Thus, a 2-D nonlinear optics model from Maxwell's equations is now feasible.

Joseph, Rose↗

NASA NTRS2000

The NASA Spacecraft Transponding Modem

A new deep space transponder is being developed by the Jet Propulsion Laboratory for NASA. The Spacecraft Transponding Modem (STM) implements the standard transponder functions and the channel service functions that have previously resided in spacecraft Command/Data Subsystems. The STM uses custom ASICs, MMICs, and MCMs to reduce the active device parts count to 70, mass to I kg, and volume to 524 cc. The first STMs will be flown on missions launching in the 2003 time frame. The STM tracks an X-band uplink signal and provides both X-band and Ka-band downlinks, either coherent or non-coherent with the uplink. A NASA standard Command Detector Unit is integrated into the STM, along with a codeblock processor and a hardware command decoder. The decoded command codeblocks are output to the spacecraft command/data subsystem. Virtual Channel 0 (VC-0) (hardware) commands are processed and output as critical controller (CRC) commands. Downlink telemetry is received from the spacecraft data subsystem as telemetry frames. The STM provides the following downlink coding options: the standard CCSDS (7-1/2) convolutional coding, ReedSolomon coding with interleave depths one and five, (15-1/6) convolutional coding, and Turbo coding with rates 1/3 and 1/6. The downlink symbol rates can be linearly ramped to match the G/T curve of the receiving station, providing up to a 1 dB increase in data return. Data rates range from 5 bits per second (bps) to 24 Mbps, with three modulation modes provided: modulated subcarrier (3 different frequencies provided), biphase-L modulated direct on carrier, and Offset QPSK. Also, the capability to generate one of four non-harmonically related telemetry beacon tones is provided, to allow for a simple spacecraft status monitoring scheme for cruise phases of missions. Three ranging modes are provided: standard turn around ranging, regenerative pseudo-noise (PN) ranging, and Differential One-way Ranging (DOR) tones. The regenerative ranging provides the capability of increasing the ground received ranging SNR by up to 30 dB. Two different avionics interfaces to the command/data subsystem's data bus are provided: a MIL STD 1553B bus or an industry standard PCI interface. Digital interfaces provide the capability to control antenna selection (e.g., switching between high gain and low gain antennas) and antenna pointing (for future steered Ka-band antennas).

Berner, Jeff B.↗

DOE OSTI2020

A Flexible Operation of Distributed Generation in Distribution Networks With Dynamic Boundaries

Distributed generators performing black start to form isolated microgrids offer a flexible and resilient solution to service restoration in distribution systems. Employing the dynamic microgrid concept, distributed generators can form isolated microgrids by changing their physical boundaries through smart switches and conventional circuit breakers. However, the flexibility of distributed generators has not been thoroughly investigated and utilised in existing works. To address this issue, this letter presents a new model to the reconfiguration formulation in active distribution networks considering different operation modes of distributed generators. Compared with the existing models, this study provides a new formulation supporting different DGs' operation modes and fully making use of their flexibility. Illustrative results on IEEE 34-test systems verify the effectiveness of the proposed model.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Glycosyl transferase GT2 genes mediate the biosynthesis of an unusual (1,3;1,4)‐β‐glucan exopolysaccharide in the bacterium Sarcina ventriculi

Abstract Linear, unbranched (1,3;1,4)‐β‐glucans (mixed‐linkage glucans or MLGs) are commonly found in the cell walls of grasses, but have also been detected in basal land plants, algae, fungi and bacteria. Here we show that two family GT2 glycosyltransferases from the Gram‐positive bacteriumSarcina ventriculiare capable of synthesizing MLGs. Immunotransmission electron microscopy demonstrates that MLG is secreted as an exopolysaccharide, where it may play a role in organizing individual cells into packets that are characteristic ofSarcinaspecies. Heterologous expression of these two genes shows that they are capable of producing MLGsin planta, including an MLG that is chemically identical to the MLG secreted fromS. ventriculicells but which has regularly spaced (1,3)‐β‐linkages in a structure not reported previously for MLGs. The tandemly arranged, paralogous pair of genes are designatedSvBmlgs1andSvBmlgs2. The data indicate that MLG synthases have evolved different enzymic mechanisms for the incorporation of (1,3)‐β‐ and (1,4)‐β‐glucosyl residues into a single polysaccharide chain. Amino acid variants associated with the evolutionary switch from (1,4)‐β‐glucan (cellulose) to MLG synthesis have been identified in the active site regions of the enzymes. The presence of MLG synthesis in bacteria could prove valuable for large‐scale production of MLG for medical, food and beverage applications.

Biochemistry & Molecular Biology↗

DOE OSTI2026

Fault-tolerant resource comparison of qudit and qubit encodings for diagonal quadratic operators

Finite local Hilbert-space truncations arise naturally in quantum simulations of lattice field theories and motivate qudit encodings, but their fault-tolerant advantage over qubit encodings remains unclear. We compare the non-Clifford cost of implementing quadratic diagonal evolutions, exemplified by 𝑈 = 𝑒$^{−𝑖⁢𝑡⁢𝜙^2_𝑥}$ in a uniform field-amplitude discretization of a real scalar field, using either one logical 𝑑-level qudit or 𝑛 𝑏 = ⌈log 2⁡ 𝑑⌉ logical qubits. We analyze two standard settings: product-formula simulation and linear combination of unitaries (LCU) per block encoding, taking the resource metric to be the number of non-Clifford gates after synthesis into a discrete logical gate set. Because tight synthesis bounds for general single-qudit rotations are not known, we express the qudit constructions in terms of embedded two-level SU⁡(2) rotations and derive explicit finite-𝑑 break-even conditions for their synthesis cost; these serve as compiler targets for when qudit encodings can outperform the qubit baseline. Within the constructive models studied here, product-formula implementations would require an exponentially stronger per-primitive synthesis advantage for qudits to win asymptotically, while in the LCU setting the qubit encoding is asymptotically cheaper in 𝑑. Nevertheless, the finite-𝑑 threshold analysis identifies low-dimensional regions in which qudits can yield meaningful constant-factor savings, particularly for LCU-based implementations. As a secondary analysis of the LCU construction, we use an idealized negligible-overhead qubit-qudit code-switching model to give an absolute 𝑇-count comparison and reinterpret the savings as an allowable per-switch overhead budget.

Godwood, Samuel [Univ. of Liverpool (United Kingdo↗

DOE OSTI2021

AGGREGATE: dAta-driven modelinG preservinG contRollable dEr for outaGe mAnagemenT and rEsiliency (Final Report)

The AGGREGATE project team successfully developed and validated various modules for outage management. Brief summaries of each module are provided to showcase their strength for outage management and restoration for a distribution system with a high penetration of connected distribution energy resources (DERs). In recent years, inverter-based DERs have been widely deployed in distribution system. A most of behind-the-meter (BTM) solar power generation is not visible to the utility. The data-driven DER and load estimation modules are using machine learning (ML) and artificial intelligence (AI) to manage this issue, which provides an opportunity for distribution system operators (DSOs) to operate systems and make decisions in real-time for a distribution system with a high penetration of DERs deployed. Also, the estimated DER and true load can be further leveraged in network aggregation and cold-load pick up estimation for reducing the computing complexity and providing for fast restoration. After load demand and DER power generations have been estimated, the information will support topology and state estimation (SE). The topology estimation module demonstrated the viability of mixed integer linear programming (MILP) formulation to estimate the most likely operational radial topology and outage sections using power flow measurements, historical/estimated load and DERs data and smart meter ping measurements. Formulation includes continuous (power flow, load and DERs data) and binary measurements (smart meter ping measurements) in a single formulation. Errors in continuous data and binary data are modeled as normal distribution and Bernoulli distribution, respectively. In the future distribution grid, the power injection from controllable DERs will be essential for efficient and resilient grid operation. However, determining the optimal DER injections and restoration actions is dependent on knowledge of the system states. State estimation (SE), already the cornerstone of transmission energy management systems, will become commonplace in distribution management systems as more measurements become available from deployment of automated metering infrastructure (AMI). Observability analysis is the first step in SE, as it determines the sufficiency of the available measurements for accurately estimating the current system states. A new type of pseudo-measurement called a Correlational Measurement (CM) is introduced in this module, to enhance the observability of the system to enable more accurate SE. CMs encapsulate knowledge of correlation between demand patterns for similar classes of loads as well as injection patterns for same-technology renewable DERs. During grid contingency scenarios, DERs have been traditionally disconnected, without any fault ride-through capabilities. However, with new regulations and better technology, it is feasible for these resources to contribute to the grid’s restoration after an adverse event and hence enhance resilience. The controllability module proposes a two-step restoration scheme for the power system restoration process by leveraging additional degrees of freedom in power electronics interfaced DERs for mitigating voltage problems. In a resilience mode without the utility system, the distribution grid relies on DERs to serve critical load. In such a severe event with multiple faults on the distribution feeders, actuation of various protective devices (PDs) divides the distribution system into electrical islands. The undetected actuated PDs due to fault current contributions from DERs can delay the restoration process, thereby reducing the system resilience. The Advanced Outage Management (AOM) and the Advanced Feeder Restoration (AFR) modules developed in this project provide improved system resilience with multiple DERs. AOM identifies the faulted sections and actuated PDs in a distribution system with DERs by incorporating smart meter data. The most credible outage scenario including fault locations, PD actuations, and fault indicator (FI) failures is identified by a set of binary integer linear programming incorporating hypotheses. The AFR module serves to restore a distribution system with available energy resources taking into consideration the availability of utility sources and DERs. By partitioning the system into islands, critical load will be served with the available generation resources within islands based on the solution of a MILP. When the utility systems become available, the optimal path will be determined by a spanning tree search algorithm that reconnects these islands back to substations and restores the remaining load. The transmission and distribution (T&D) co-simulation module was used to validate the effect of a control action performed on the distribution side assets as it propagates to the transmission side. This ensures that the control action performed results in a feasible operating point on both the transmission and the distribution system. In addition to validation, the team used the T&D co-simulation module to demonstrate how distribution system assets can be used to mitigate issues on the transmission system. Specifically, the team demonstrated that appropriate switching operations on the distribution side can alleviate the line overload condition on the transmission side without causing new operational constraint violations.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1994

Toward Real Time Neural Net Flight Controllers

NASA Ames Research Center has an ongoing program in neural network control technology targeted toward real time flight demonstrations using a modified F-15 which permits direct inner loop control of actuators, rapid switching between alternative control designs, and substitutable processors. An important part of this program is the ACTIVE flight project which is examining the feasibility of using neural networks in the design, control, and system identification of new aircraft prototypes. This paper discusses two research applications initiated with this objective in mind: utilization of neural networks for wind tunnel aircraft model identification and rapid learning algorithms for on line reconfiguration and control. The first application involves the identification of aerodynamic flight characteristics from analysis of wind tunnel test data. This identification is important in the early stages of aircraft design because complete specification of control architecture's may not be possible even though concept models at varying scales are available for aerodynamic wind tunnel testing. Testing of this type is often a long and expensive process involving measurement of aircraft lift, drag, and moment of inertia at varying angles of attack and control surface configurations. This information in turn can be used in the design of the flight control systems by applying the derived lookup tables to generate piece wise linearized controllers. Thus, reduced costs in tunnel test times and the rapid transfer of wind tunnel insights into prototype controllers becomes an important factor in more efficient generation and testing of new flight systems. NASA Ames Research Center is successfully applying modular neural networks as one way of anticipating small scale aircraft model performances prior to testing, thus reducing the number of in tunnel test hours and potentially, the number of intermediate scaled models required for estimation of surface flow effects.

Jorgensen, C. C.↗

NASA NTRS2007

Miniature L-Band Radar Transceiver

A miniature L-band transceiver that operates at a carrier frequency of 1.25 GHz has been developed as part of a generic radar electronics module (REM) that would constitute one unit in an array of many identical units in a very-large-aperture phased-array antenna. NASA and the Department of Defense are considering the deployment of such antennas in outer space; the underlying principles of operation, and some of those of design, also are applicable on Earth. The large dimensions of the antennas make it advantageous to distribute radio-frequency electronic circuitry into elements of the arrays. The design of the REM is intended to implement the distribution. The design also reflects a requirement to minimize the size and weight of the circuitry in order to minimize the weight of any such antenna. Other requirements include making the transceiver robust and radiation-hard and minimizing power demand. Figure 1 depicts the functional blocks of the REM, including the L-band transceiver. The key functions of the REM include signal generation, frequency translation, amplification, detection, handling of data, and radar control and timing. An arbitrary-waveform generator that includes logic circuitry and a digital-to-analog converter (DAC) generates a linear-frequency-modulation chirp waveform. A frequency synthesizer produces local-oscillator signals used for frequency conversion and clock signals for the arbitrary-waveform generator, for a digitizer [that is, an analog-to-digital converter (ADC)], and for a control and timing unit. Digital functions include command, timing, telemetry, filtering, and high-rate framing and serialization of data for a high-speed scientific-data interface. The aforementioned digital implementation of filtering is a key feature of the REM architecture. Digital filters, in contradistinction to analog ones, provide consistent and temperature-independent performance, which is particularly important when REMs are distributed throughout a large array. Digital filtering also enables selection among multiple filter parameters as required for different radar operating modes. After digital filtering, data are decimated appropriately in order to minimize the data rate out of an antenna panel. The L-band transceiver (see Figure 2) includes a radio-frequency (RF)-to-baseband down-converter chain and an intermediate- frequency (IF)-to-RF up-converter chain. Transmit/receive (T/R) switches enable the use of a single feed to the antenna for both transmission and reception. The T/R switches also afford a built-in test capability by enabling injection of a calibration signal into the receiver chain. In order of decreasing priority, components of the transceiver were selected according to requirements of radiation hardness, then compactness, then low power. All of the RF components are radiation-hard. The noise figure (NF) was optimized to the extent that (1) a low-noise amplifier (LNA) (characterized by NF < 2 dB) was selected but (2) the receiver front-end T/R switches were selected for a high degree of isolation and acceptably low loss, regardless of the requirement to minimize noise.

McWatters, Dalia↗

DOE OSTI2025

Simulating large one-dimensional neutral-atom quantum systems

While abstract models of quantum computation assume a closed system of two-level states, practical quantum devices inevitably couple to the environment in some way, creating sources of noise. Understanding the tolerance to noise of specific quantum algorithms run on specific devices is important for determining the feasibility of quantum computing in the current noisy intermediate-scale quantum era. Of particular interest is understanding the noise sensitivity of these devices as more qubits are added to the system. Classical simulations are a useful tool to understand the effects of this noise, but direct classical simulations of open quantum systems are burdened by an exponentially growing cost in the number of qubits and a large local Hilbert space dimension. For onedimensional, shallow circuits, using tensor networks can replace this exponential cost with a linear one and simulate far wider systems than what would normally be available. In this paper, we describe a tensor network simulation of a neutral atom quantum system under the presence of noise, while introducing a purity-preserving truncation technique that compromises between the simplicity of the matrix product state and the positivity of the matrix product density operator. We apply this simulation to a near-optimized iteration of the quantum approximate optimization algorithm on a transverse field Ising model in order to investigate the influence of large system sizes on the performance of the algorithm. We find that while circuits with a large number of qubits fail more often under noise that depletes the qubit population, their outputs on a successful measurement are just as robust under Rydberg atom dissipation or qubit dephasing as smaller systems. However, such circuits might not perform as well under coherent multiqubit errors such as Rydberg atom crosstalk. We also find that the optimized parameters are especially robust to noise, suggesting that a noisier quantum system can be used to find the optimal parameters before switching to a cleaner system for measurements of observables.

Allen, James↗

DOE OSTI2022

Quantum materials for energy-efficient neuromorphic computing: Opportunities and challenges

Neuromorphic computing approaches become increasingly important as we address future needs for efficiently processing massive amounts of data. The unique attributes of quantum materials can help address these needs by enabling new energy-efficient device concepts that implement neuromorphic ideas at the hardware level. In particular, strong correlations give rise to highly non-linear responses, such as conductive phase transitions that can be harnessed for short- and long-term plasticity. Similarly, magnetization dynamics are strongly non-linear and can be utilized for data classification. This Perspective discusses select examples of these approaches and provides an outlook on the current opportunities and challenges for assembling quantum-material-based devices for neuromorphic functionalities into larger emergent complex network systems.

36 MATERIALS SCIENCE↗

NASA NTRS2007

Array Phase Shifters: Theory and Technology

While there are a myriad of applications for microwave phase shifters in instrumentation and metrology, power combining, amplifier linearization, and so on, the most prevalent use is in scanning phased-array antennas. And while this market continues to be dominated by military radar and tracking platforms, many commercial applications have emerged in the past decade or so. These new and potential applications span low-Earth-orbit (LEO) communications satellite constellations and collision warning radar, an aspect of the Intelligent Vehicle Highway System or Automated Highway System. In any case, the phase shifters represent a considerable portion of the overall antenna cost, with some estimates approaching 40 percent for receive arrays. Ferrite phase shifters continue to be the workhorse in military-phased arrays, and while there have been advances in thin film ferrite devices, the review of this device technology in the previous edition of this book is still highly relevant. This chapter will focus on three types of phase shifters that have matured in the past decade: GaAs MESFET monolithic microwave integrated circuit (MMIC), micro-electromechanical systems (MEMS), and thin film ferroelectric-based devices. A brief review of some novel devices including thin film ferrite phase shifters and superconducting switches for phase shifter applications will be provided. Finally, the effects of modulo 2 phase shift limitations, phase errors, and transient response on bit error rate degradation will be considered.

Romanofsky, Robert R.↗

NASA NTRS2011

Programmable Aperture with MEMS Microshutter Arrays

A microshutter array (MSA) has been developed for use as an aperture array for multi-object selections in James Webb Space Telescope (JWST) technology. Light shields, molybdenum nitride (MoN) coating on shutters, and aluminum/aluminum oxide coatings on interior walls are put on each shutter for light leak prevention, and to enhance optical contrast. Individual shutters are patterned with a torsion flexure that permits shutters to open 90 deg. with a minimized mechanical stress concentration. The shutters are actuated magnetically, latched, and addressed electrostatically. Also, micromechanical features are tailored onto individual shutters to prevent stiction. An individual shutter consists of a torsion hinge, a shutter blade, a front electrode that is coated on the shutter blade, a backside electrode that is coated on the interior walls, and a magnetic cobalt-iron coating. The magnetic coating is patterned into stripes on microshutters so that shutters can respond to an external magnetic field for the magnetic actuation. A set of column electrodes is placed on top of shutters, and a set of row electrodes on sidewalls is underneath the shutters so that they can be electrostatically latched open. A linear permanent magnet is aligned with the shutter rows and is positioned above a flipped upside-down array, and sweeps across the array in a direction parallel to shutter columns. As the magnet sweeps across the array, sequential rows of shutters are rotated from their natural horizontal orientation to a vertical open position, where they approach vertical electrodes on the sidewalls. When the electrodes are biased with a sufficient electrostatic force to overcome the mechanical restoring force of torsion bars, shutters remain latched to vertical electrodes in their open state. When the bias is removed, or is insufficient, the shutters return to their horizontal, closed positions. To release a shutter, both the electrode on the shutter and the one on the back wall where the shutter sits are grounded. The shutters with one or both ungrounded electrodes are held open. Sub-micron bumps underneath light shields and silicon ribs on back walls are the two features to prevent stiction. These features ensure that the microshutter array functions properly in mechanical motions. The MSA technology can be used primarily in multi-object imaging and spectroscopy, photomask generation, light switches, and in the stepper equipment used to make integrated circuits and MEMS (microelectromechanical systems) devices.

Moseley, Samuel↗

DOE OSTI2024

Importance of Site Diversity and Connectivity in Electrochemical CO Reduction on Cu

Electrochemical CO 2 reduction on Cu is a promising approach to produce value-added chemicals using renewable feedstocks, yet various Cu preparations have led to differences in activity and selectivity toward single and multicarbon products. Here, we find, surprisingly, that the effective catalytic activity toward ethylene improves when there is a larger fraction of less active sites acting as reservoirs of *CO on the surface of Cu nanoparticle electrocatalysts. In an adaptation of chemical transient kinetics to electrocatalysis, we measure the dynamic response of a gas diffusion electrode (GDE) cell when the feed gas is abruptly switched between Ar (inert) and CO. When switching from Ar to CO, CO reduction (COR) begins promptly, but when switching from CO to Ar, COR can be maintained for several seconds (delay time) despite the absence of the CO reactant in the gas phase. A three-site microkinetic model captures the observed dynamic behavior and shows that Cu catalysts exhibiting delay times have a less active *CO reservoir that exhibits fast diffusion to active sites. The observed delay times and the estimated *CO reservoir sizes are affected by catalyst preparation, applied potential, and microenvironment (electrolyte cation identity, electrolyte pH, and CO partial pressure). Notably, we estimate that the *CO reservoir surface coverage can be as high as 88 ± 7% on oxide-derived Cu (OD-Cu) at high overpotentials (–1.52 V vs SHE) and this increases in reservoir coverage coincide with increased turnover frequencies to ethylene. We also estimate that *CO can travel substantial distances (up to 10s of nm) prior to desorption or reaction. It appears that active C–C coupling sites by themselves do not control selectivity to C 2+ products in electrochemical COR; the supply of CO to those sites is also a crucial factor. More generally, the overall activity of Cu electrocatalysts cannot be approximated from linear combinations of individual site activities. Future designs must consider the diversity of the catalyst network and account for intersite transportation pathways.

30 DIRECT ENERGY CONVERSION↗

NASA NTRS2005

Diffraction-Based Optical Switch

Method and system for controllably redirecting a light beam, having a central wavelength lambda, from a first light-receiving site to a second light-receiving site. A diffraction grating is attached to or part of a piezoelectric substrate, which is connected to one or two controllable voltage difference sources. When a substrate voltage difference is changed and the diffraction grating length in each of one or two directions is thereby changed, at least one of the diffraction angle, the diffraction order and the central wavelength is controllably changed. A diffracted light beam component, having a given wavelength, diffraction angle and diffraction order, that is initially received at a first light receiving site (e.g., a detector or optical fiber) is thereby controllably shifted or altered and can be received at a second light receiving site. A polynomially stepped, chirped grating is used in one embodiment. In another embodiment, an incident light beam, having at least one of first and second wavelengths, lambda1 and lambda2, is received and diffracted at a first diffraction grating to provide a first diffracted beam. The first diffracted beam is received and diffracted at a second diffraction grating to produce a second diffracted beam. The second diffracted beam is received at a light-sensitive transducer, having at least first and second spaced apart light detector elements that are positioned so that, when the incident light beam has wavelength lambda1 or lambda2 (lambda1 not equal to lambda2), the second diffracted beam is received at the first element or at the second element, respectively; change in a selected physical parameter at the second grating can also be sensed or measured. A sequence of spaced apart light detector elements can be positioned along a linear or curvilinear segment with equal or unequal spacing.

Stevan M Sperno↗

DOE OSTI2020

Unconventional crystal-field splitting in noncentrosymmetric BaTiO 3 thin films

Understanding the crystal-field splitting and orbital polarization in noncentrosymmetric systems such as ferroelectric materials is fundamentally important. In this work, taking BaTiO 3 as a representative material, we investigate titanium crystal-field splitting and orbital polarization in noncentrosymmetric TiO 6 octahedra with resonant x-ray linear dichroism at the Ti L 2,3 edge. The high-quality BaTiO 3 thin films were deposited on DyScO 3 (110) single crystal substrates in a layer-by-layer way by pulsed laser deposition. The reflection high-energy electron diffraction and element specific x-ray absorption spectroscopy were performed to characterize the structural and electronic properties of the films. In sharp contrast to conventional crystal-field splitting and orbital configuration (d xz /d yz < d xy < d 3z 2 -r 2 < d x 2 -y 2 or d xy < d xz /d yz < d x 2 -y 2 < d 3z 2 -r 2 ) expected from compressive or tensile epitaxial strain, respectively, it is revealed that d xz , d yz , and d xy orbitals are nearly degenerate, whereas d 3z 2 -r 2 and d x 2 -y 2 orbitals are split with an energy gap ~100 meV in the epitaxial BaTiO 3 films. We find that the unexpected degenerate orbitals d xz /d yz /d xy result from the competition between the orbital splitting induced by epitaxial strain and that induced by polar distortions of BaTiO 3 films. Our results provide a route to manipulate orbital degree of freedom by switching electric polarization in ferroelectric materials.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Achieving Flat-on Primary Crystals by Nanoconfined Crystallization in High-Temperature Polycarbonate/Poly(vinylidene fluoride) Multilayer Films and Its Effect on Dielectric Insulation

To meet the stringent requirements of next-generation film capacitors for power electronics, multilayer films (MLFs) are fabricated with the advantage of achieving high temperature rating, high energy density, and reasonably low loss simultaneously. In this study, a high permittivity polar polymer, poly(vinylidene fluoride) (PVDF), is multilayered with a linear, low loss dielectric polymer such as high-temperature polycarbonate (HTPC). However, the dielectric loss of these MLFs was still high as compared with current state-of-the-art biaxially oriented polypropylene (BOPP) films. The goal of this work is to decrease the dielectric loss and enhance dielectric insulation by achieving flat-on primary PVDF crystals in MLFs via nanoconfined melt-recrystallization. Based on simultaneous small- and wide-angle X-ray scattering experiments, edge-on lamellar crystals were observed for all as-extruded MLFs, regardless of different PVDF layer thicknesses. However, after melting at 180 °C followed by recrystallization, flat-on primary crystals were successfully achieved when the PVDF layer thickness was below 39 nm. Above 78 nm for the PVDF layer, major edge-on primary crystals with minor flat-on secondary crystals were observed. Furthermore, from leakage current, breakdown, lifetime, and electric displacement-electric field loop studies, MLFs with the flat-on primary crystals exhibited reduced loss and enhanced dielectric insulation as compared to as-extruded MLFs and those with edge-on primary/flat-on secondary crystals. This was attributed to the effective blockage of charge carriers by the flat-on PVDF primary crystals and their reduced ferroelectric switching.

36 MATERIALS SCIENCE↗