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DOE OSTI2020

Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and The Double Unitary Coupled-Cluster approach

Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In modeling second-quantized problems, the biggest challenge confronted is that the number of qubits scales linearly with the size of molecular basis. This poses a significant limitation on the size of the basis sets and the number of correlated electrons included in quantum simulations of chemical processes. To address this issue and to enable more realistic simulations on NISQ computers, we employ the double unitary coupled-cluster (DUCC) method to effectively downfold correlation effects into the reduced-size orbital space, commonly referred to as the active space. Using downfolding techniques, we demonstrate that properly constructed effective Hamiltonians can capture the effect of the whole orbital space in small-size active spaces. Combining the downfolding pre-processing technique with the Variational Quantum Eigensolver, we solve for the ground-state energy of H2 and Li2 in the cc-pVTZ basis using the DUCC-reduced active spaces. We compare these results to full configuration-interaction and high-level coupled-cluster reference calculations.

quantum computing, variational quantum solver, cou↗

NASA NTRS2006

Development and Implementation of Non-Newtonian Rheology Into the Generalized Fluid System Simulation Program (GFSSP)

One of the goals of this program was to develop the experimental and analytical/computational tools required to predict the flow of non-Newtonian fluids through the various system components of a propulsion system: pipes, valves, pumps etc. To achieve this goal we selected to augment the capabilities of NASA's Generalized Fluid System Simulation Program (GFSSP) software. GFSSP is a general-purpose computer program designed to calculate steady state and transient pressure and flow distributions in a complex fluid network. While the current version of the GFSSP code is able to handle various systems components the implicit assumption in the code is that the fluids in the system are Newtonian. To extend the capability of the code to non-Newtonian fluids, such as silica gelled fuels and oxidizers, modifications to the momentum equations of the code have been performed. We have successfully implemented in GFSSP flow equations for fluids with power law behavior. The implementation of the power law fluid behavior into the GFSSP code depends on knowledge of the two fluid coefficients, n and K. The determination of these parameters for the silica gels used in this program was performed experimentally. The n and K parameters for silica water gels were determined experimentally at CFDRC's Special Projects Laboratory, with a constant shear rate capillary viscometer. Batches of 8:1 (by weight) water-silica gel were mixed using CFDRC s 10-gallon gelled propellant mixer. Prior to testing the gel was allowed to rest in the rheometer tank for at least twelve hours to ensure that the delicate structure of the gel had sufficient time to reform. During the tests silica gel was pressure fed and discharged through stainless steel pipes ranging from 1", to 36", in length and three diameters; 0.0237", 0.032", and 0.047". The data collected in these tests included pressure at tube entrance and volumetric flowrate. From these data the uncorrected shear rate, shear stress, residence time, and viscosity were evaluated using formulae for non-Newtonian, power law fluids. The maximum shear rates (corrected for entrance effects) obtained in the rheometer with the current setup were in the 150,000 to 170,000sec- range. GFSSP simulations were performed with a flow circuit simulating the capillary rheometer and using Power Law gel viscosity coefficients from the experimental data. The agreement between the experimental data and the simulated flow curves was within +/-4% given quality entrance effect data.

DiSalvo, Roberto↗

DOE OSTI2021

From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape

Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the hardware and software have evolved, so have the theoretical and computational chemistry methods and algorithms. Parallel computers clearly changed the common computing paradigm in the late 1970s and 80s, and the field has again seen a paradigm shift with the advent of graphical processing units. This review explores the challenges and some of the solutions in transforming software from the terascale to the petascale and now to the upcoming exascale computers. While discussing the field in general, NWChem and its redesign, NWChemEx, will be highlighted as one of the early codesign projects to take advantage of massively parallel computers and emerging software standards to enable large scientific challenges to be tackled.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Recovery of Oxpure 612C-50 Coconut Carbon Particles Using Bump Arrays

Cyanide is used to leach gold from crushed ore (solid matrix) into a gold cyanide solution. The gold is extracted from the cyanide solution by adsorption onto activated carbon. The gold extraction process occurs when the activated coconut carbon is placed into tanks that contain the gold cyanide solution either in a batch process or into a continuous flow circuit. The coconut carbon is then removed from the solution for gold recovery. The use of the mesofluidic separation system (a deterministic lateral displacement system) can significantly reduce costs and waste generated from the process of removing the coconut carbon from the solution. In the coconut carbon recovery process used at many gold mines in Nevada, the gold is attached to carbon particles that are still in the cyanide liquor. The mesofluidic system can rapidly remove the gold bearing carbon particles from the cyanide liquor quickly and with no operating costs. The benefits include: • Reduce operational costs related to filtration and hydro-cyclones • Reduced acid usage for the elution gold stripping phase as only 25% of the fluids will follow the carbon particles to the final express lane when two mesofluidic systems are used in series This alternative particle removal techniques would be advantageous. A promising technique for removing larger particles from slurries is mesofluidic separation, similar to deterministic lateral displacement arrays or “bump” arrays [1] but operates at much larger flow rates. As described by Pease, et al. [2], “Bump arrays in deterministic lateral displacement devices separate large particles from small particles using arrays of staggered posts. Large particles, defined as those with radii larger than the distance between the edge of a post and the stagnation streamline from the next downstream post, must bump toward one side of the device, whereas particles smaller than this distance slalom from entrance to exit without net lateral displacement.” Unlike filters or sieves, the posts in the arrays that cause separation do not block or occlude particle flow but work because particles go around the posts. Unlike hydrocyclones separation, separation is not driven by particle density, because gravitational forces are unimportant to mesofluidic separation. Burns, et al., and Pease, et al., have shown that particles may be separated from complex suspensions, under turbulent flow conditions, and at industrially important flow rates [3-5]. They have also recently shown that mesofluidic devices may be arranged in series to increase separation performance [6]. In this paper, we evaluate the mesofluidic system for the separation of commercial OxPure GR 612 Charred Coconut shell particles as a proof of principle test for the rapid separation using the 1500 micron cut mesofluidic separator. We first describe the experimental system and conditions. We then present the experimental results. [1] Huang, L.R., E.C. Cox, R.H. Austin, J.C. Sturm. 2004. Continuous particle separation through deterministic lateral displacement. Science, 304, 987–990. https://doi.org/10.1126/science.1094567. [2] Pease L.F., J.A. Bamberger, C.A. Burns, and M.J. Minette. 2021. Large Particle Separation from Non-Newtonian Slurries using Bump Arrays. In Proceedings of the ASME 2021 Fluids Engineering Division Summer Meeting FEDSM2021-65904, V003T08A023. New York, New York: ASME. doi:10.1115/FEDSM2021-65904 [3] Burns C.A., T.G. Veldman, J. Serkowski, R.C. Daniel, X.-Y. Yu, M.J. Minette, L.F. Pease. 2021. Mesofluidic separation versus dead-end filtration. Separation and Purification Technology, 254, 117256. https://doi.org/10.1016/j.seppur.2020.117256. [4] Pease L.F., J.E. Serkowski, T.G. Veldman, J. Williams, X.-Y. Yu, M.J. Minette, J.A. Bamberger, C.A. Burns. 2021. Can Bump Arrays Separate Particles from Turbulent Flows?. In Proceedings of the ASME 2021 Fluids Engineering Division Summer Meeting FEDSM2021-67696, V003T08A024. New York, New York: ASME. doi:10.11

mesofluidic separation, slurry, bump array↗

NASA NTRS2009

Economical Implementation of a Filter Engine in an FPGA

A logic design has been conceived for a field-programmable gate array (FPGA) that would implement a complex system of multiple digital state-space filters. The main innovative aspect of this design lies in providing for reuse of parts of the FPGA hardware to perform different parts of the filter computations at different times, in such a manner as to enable the timely performance of all required computations in the face of limitations on available FPGA hardware resources. The implementation of the digital state-space filter involves matrix vector multiplications, which, in the absence of the present innovation, would ordinarily necessitate some multiplexing of vector elements and/or routing of data flows along multiple paths. The design concept calls for implementing vector registers as shift registers to simplify operand access to multipliers and accumulators, obviating both multiplexing and routing of data along multiple paths. Each vector register would be reused for different parts of a calculation. Outputs would always be drawn from the same register, and inputs would always be loaded into the same register. A simple state machine would control each filter. The output of a given filter would be passed to the next filter, accompanied by a "valid" signal, which would start the state machine of the next filter. Multiple filter modules would share a multiplication/accumulation arithmetic unit. The filter computations would be timed by use of a clock having a frequency high enough, relative to the input and output data rate, to provide enough cycles for matrix and vector arithmetic operations. This design concept could prove beneficial in numerous applications in which digital filters are used and/or vectors are multiplied by coefficient matrices. Examples of such applications include general signal processing, filtering of signals in control systems, processing of geophysical measurements, and medical imaging. For these and other applications, it could be advantageous to combine compact FPGA digital filter implementations with other application-specific logic implementations on single integrated-circuit chips. An FPGA could readily be tailored to implement a variety of filters because the filter coefficients would be loaded into memory at startup.

Kowalski, James E.↗

DOE OSTI2021

Variational, stable, and self-consistent coupling of 3D electromagnetics to 1D transmission lines in the time domain

This work presents a new multiscale method for coupling the 3D Maxwell's equations to the 1D telegrapher's equations. While Maxwell's equations are appropriate for modeling complex electromagnetics in arbitrary-geometry domains, simulation cost for many applications (e.g. pulsed power) can be dramatically reduced by representing less complex transmission line regions of the domain with a 1D model. By assuming a transverse electromagnetic (TEM) ansatz for the solution in a transmission line region, we reduce the Maxwell's equations to the telegrapher's equations. Here, we propose a self-consistent finite element formulation of the fully coupled system that uses boundary integrals to couple between the 3D and 1D domains and supports arbitrary unstructured 3D meshes. Additionally, by using a Lagrange multiplier to enforce continuity at the coupling interface, we allow for an absorbing boundary condition to also be applied to non-TEM modes on this boundary. We demonstrate that this feature reduces non-physical reflection and ringing of non-TEM modes off of the coupling boundary. By employing implicit time integration, we ensure a stable coupling, and we introduce an efficient method for solving the resulting linear systems. We demonstrate the accuracy of the new method on two verification problems, a transient O-wave in a rectilinear prism and a steady-state problem in a coaxial geometry, and show the efficiency and weak scalability of our implementation on a cold test of the Z-machine MITL and post-hole convolute.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2015

Architecture, Voltage, and Components for a Turboelectric Distributed Propulsion Electric Grid

The development of a wholly superconducting turboelectric distributed propulsion system presents unique opportunities for the aerospace industry. However, this transition from normally conducting systems to superconducting systems significantly increases the equipment complexity necessary to manage the electrical power systems. Due to the low technology readiness level (TRL) nature of all components and systems, current Turboelectric Distributed Propulsion (TeDP) technology developments are driven by an ambiguous set of system-level electrical integration standards for an airborne microgrid system (Figure 1). While multiple decades' worth of advancements are still required for concept realization, current system-level studies are necessary to focus the technology development, target specific technological shortcomings, and enable accurate prediction of concept feasibility and viability. An understanding of the performance sensitivity to operating voltages and an early definition of advantageous voltage regulation standards for unconventional airborne microgrids will allow for more accurate targeting of technology development. Propulsive power-rated microgrid systems necessitate the introduction of new aircraft distribution system voltage standards. All protection, distribution, control, power conversion, generation, and cryocooling equipment are affected by voltage regulation standards. Information on the desired operating voltage and voltage regulation is required to determine nominal and maximum currents for sizing distribution and fault isolation equipment, developing machine topologies and machine controls, and the physical attributes of all component shielding and insulation. Voltage impacts many components and system performance.

electric faults↗

NASA NTRSDate not supplied

A HIRF-Map Certification Approach for UAM, AAM, and UAS Vehicles

Advanced Air Mobility (AAM), Urban Air Mobility (UAM), and Unmanned Aerial Systems (UAS) vehicles will fly in airspace similar to Transport Category Rotorcraft, requiring them to meet stringent requirements for High-Intensity Radiated Fields (HIRF) certification. The environment is notably severe, particularly compared to fixed-wing aircraft, due to operations at lower altitudes. This potentially exposes the vehicles to high-power transmitters on the ground, leading to significant challenges. High-level HIRF exposure can result in avionic system upsets, interference, and undesirable effects. Shielding and circuit protection against HIRF pose significant barriers concerning size, weight, and cost, especially for emerging electric vertical take-off and landing (eVTOL) and electric short take-off and landing (eSTOL) vehicles. This paper proposes a novel HIRF protection approach, aiming to reduce costs by certifying vehicles to a "vehicle tolerance level" lower than that required for Transport Category Rotorcraft. The remaining protection is achieved by maintaining a safe distance from known HIRF sources. This distance is calculated based on the vehicle's tolerance level and transmitter characteristics, such as transmit power, antenna beamwidth, and direction. Tailored flight maps are developed to identify transmitters and avoidance zones within an operating area or along a flight path, enabling restricted vehicle operations. Vehicles with higher tolerance levels could have smaller HIRF avoidance zones, allowing them to operate closer to transmitters. Transmitter data are sourced from government databases, such as those of the Federal Communications Commission (FCC) and the National Oceanic and Atmospheric Administration (NOAA). A map tool is developed using Matlab to calculate and visualize HIRF avoidance zones based on available databases. The tool determines stand-off distances based on input vehicle tolerance levels, displaying results on various base maps depicting HIRF-restricted areas. Illustrations cover various FCC transmitters, including AM/FM/TV transmitters, satellite earth stations, and NOAA weather radars. The HIRF zones of smaller transmitters, such as land-mobile radios, pagers, microwave links, and cellular towers, are also illustrated. An example of flight planning around transmitters is provided. For now, airports and government-owned lands are excluded due to limited access to sensitive transmitter data. Despite this approach, a minimum HIRF tolerance level for vehicles may still be necessary to cover mobile devices, cellular base stations, transmitters on other AAM vehicles, and other small power devices not included in the FCC databases. The paper discusses findings and areas for improving existing databases and suggests an approach for better access to sanitized data in more restricted government databases. This method significantly deviates from the standard approach and introduces slightly higher flight-planning complexity. However, the potential cost savings are considerable. Future AAM/UAM/UAS aeronautical charts could potentially incorporate these new HIRF avoidance zones. Keywords—HIRF; Map; AAM; UAM; UAS; Advanced Air Mobility; Urban Air Mobility; Unmanned Aerial Systems; Certification.

HIRF↗

NASA NTRSDate not supplied

Short Circuiting the Controller – Missteps in Maintenance and Inspection of Process and Wiring in STS-93

The primary objective of the Space Transportation System mission 93 (STS-93) was to deploy the Chandra X-Ray Observatory. Chandra, the world's most powerful X-Ray telescope, allowed scientists from around the world to study some of the most distant and dynamic objects in the universe. Stripped of nearly 7,000 pounds of its own gear to make room for the payload, the orbiter assigned to this mission was Space Shuttle Columbia. Prior to STS-93, Columbia had flown 25 flights and was NASA's oldest and heaviest orbiter. On July 23, 1999, after two prior launch scrubs, Eileen Collins and her crew of four launched from Kennedy Space Center. About five seconds after launch, Mission Control at Johnson Space Center detected a voltage drop on one of Columbia's electrical buses. As a result of this power fluctuation, a primary and back-up Main Engine controller dropped offline. Given design redundancy, the two remaining controllers supported all three engines. If there had been any other AC bus issues, one engine of the three on the Orbiter would have shut down. The redundant set of digital computer units in each engine controller saved Columbia and her crew from a very risky contingency abort. Post-flight inspection revealed soot on a screw head and a hole in an adjacent Kapton insulated wire. The single strand of polyimide wire was located nearly half-way down the payload bay. The Shuttle Independent Assessment Team (SIAT) reported that the wire had rubbed and chaffed against a burred screw head. The burr was later determined to be the result of overtightening of the screw by a technician during a maintenance refurbishment. Alone, the burr may not have been problematic, but later, during another ground processing event, possibly years after, someone inadvertently stepped on the wiring harness. With the pressure and motion of unintended contact, some of the Kapton insulation rubbed off against the burred screw head. The SIAT suspected the wire damage was pre-existing and was caused 4 or 5 years prior to the flight. Finally, the intense vibrations during the launch sequence allowed contact between the exposed conductor and exposed metal area on the burred screw head, resulting in the arcing and shorting of the wire. Due to the quick turnaround times of Space Shuttle Orbiters, wiring issues caused from multiple maintenance events were often overlooked. Additionally, failing to incorporate thorough and early inclusion of human systems integration (HSI) applications as a crucial part of the decision process can result in these types of misshaps. In order to reduce human error associated with integrated manufacturing, maintenance, refurbishment and flight preparations, wire inspection criteria should be refined and standardized, visual inspection processes should be quantified, and technicians should be certified by specially trained instructors. This case, among many others, unveils why human error management and development of safety metrics is a vital piece in the development of complex systems, and why it should be supported aggressively and implemented program wide.

Human Systems Integration↗

DOE OSTI2022

Heterosynaptic plasticity in biomembrane memristors controlled by pH

Abstract In biology, heterosynaptic plasticity maintains homeostasis in synaptic inputs during associative learning and memory, and initiates long-term changes in synaptic strengths that nonspecifically modulate different synapse types. In bioinspired neuromorphic circuits, heterosynaptic plasticity may be used to extend the functionality of two-terminal, biomimetic memristors. In this article, we explore how changes in the pH of droplet interface bilayer aqueous solutions modulate the memristive responses of a lipid bilayer membrane in the pH range 4.97–7.40. Surprisingly, we did not find conclusive evidence for pH-dependent shifts in the voltage thresholds ( V* ) needed for alamethicin ion channel formation in the membrane. However, we did observe a clear modulation in the dynamics of pore formation with pH in time-dependent, pulsed voltage experiments. Moreover, at the same voltage, lowering the pH resulted in higher steady-state currents because of increased numbers of conductive peptide ion channels in the membrane. This was due to increased partitioning of alamethicin monomers into the membrane at pH 4.97, which is below the pKa (~5.3–5.7) of carboxylate groups on the glutamate residues of the peptide, making the monomers more hydrophobic. Neutralization of the negative charges on these residues, under acidic conditions, increased the concentration of peptide monomers in the membrane, shifting the equilibrium concentrations of peptide aggregate assemblies in the membrane to favor greater numbers of larger, increasingly more conductive pores. It also increased the relaxation time constants for pore formation and decay, and enhanced short-term facilitation and depression of the switching characteristics of the device. Modulating these thresholds globally and independently of alamethicin concentration and applied voltage will enable the assembly of neuromorphic computational circuitry with enhanced functionality. Impact statement We describe how to use pH as a modulatory “interneuron” that changes the voltage-dependent memristance of alamethicin ion channels in lipid bilayers by changing the structure and dynamical properties of the bilayer. Having the ability to independently control the threshold levels for pore conduction from voltage or ion channel concentration enables additional levels of programmability in a neuromorphic system. In this article, we note that barriers to conduction from membrane-bound ion channels can be lowered by reducing solution pH, resulting in higher currents, and enhanced short-term learning behavior in the form of paired-pulse facilitation. Tuning threshold values with environmental variables, such as pH, provide additional training and learning algorithms that can be used to elicit complex functionality within spiking neural networks. Graphical abstract

36 MATERIALS SCIENCE↗

DOE OSTI2025

Introduction: Neuromorphic Materials

The explosive growth in data collection and the need to process it efficiently, as well as the desire to automate increasingly complex tasks in transportation, medical care, manufacturing, security and many other fields have motivated a growing interest in neuromorphic computing. Unlike the binary, transistorbased ON/OFF logic gates and separate logic and memory functionalities employed in digital computing, neuromorphic computing is inspired by animal brains that use interconnected synapses and neurons to perform processing, storage and transmission of information at the same location, while only consuming ~20 W or less of power. Motivated by the brain’s efficiency, adaptability, self-learning and resiliency qualities, neuromorphic computing can be broadly defined as an approach to processing and storing information using hardware and algorithms inspired by models of biological neural systems. Present research in neuromorphic computing encompasses approaches that vary significantly in their degree of neuro-inspiration, from systems that only incorporate features such as asynchronous, event-driven operation or use crossbar arrays of non-volatile memory (NVM) elements to accelerate deep neural networks (DNNs), to designs that embrace the extreme parallelism, sparsity, reconfigurability, adaptability, complexity and stochasticity observed in nervous systems. The term ‘neuromorphic’ computing is often credited to Carver Mead, who in the 1980s investigated Si-based analog electronics to replicate functions of the animal retina. Earlier important advances in this field include the work of Frank Rosenblatt, who proposed the concept of the perceptron, Bernard Widrow, who used this concept to build one of the first analog neural networks, the Adaline and many other researchers (see ref. 6 for an historical perspective on neuromorphic computing). With the recent increase in the use of artificial intelligence and large language models, and rising concerns over the associated energy costs, interest in neuromorphic hardware has expanded rapidly. According to some estimates, driven largely by the drastic growth in the training use of artificial intelligence (AI) models using the current computing architectures, the energy cost of computing is projected to reach the energy supply worldwide by 2045. Furthermore, while this is not a realistic outcome, it means that, if more efficient computing technologies are not developed -- soon -- the world will soon become one where demand for energy and market constraints limit the continued increase of societal access to AI and cloud services from data centers. Data centers used for training and use of these models consume hundreds of terawatt hours of electricity, already past 4% of the US electricity demand.

Circuits↗

DOE OSTI2023

How reliable is distribution of relaxation times (DRT) analysis? A dual regression-classification perspective on DRT estimation, interpretation, and accuracy

The distribution of relaxation times (DRT) has gained increasing attention and adoption in recent years as a versatile method for analyzing electrochemical impedance spectroscopy (EIS) data obtained from complex devices like fuel cells, electrolyzers, and batteries. The DRT deconvolutes the impedance without a priori specification of a generative model, which is especially useful for interpretation and model selection when the governing principles of the system under study are not fully understood. However, DRT estimation is an ill-posed inversion problem that must be addressed with a subjective choice of regularization and tuning, which leaves substantial risk of misleading interpretations of EIS data. In this work, we suggest a new classification view of the DRT inversion to clarify DRT estimation and interpretation. We introduce a dual regression-classification framework that unifies the classification and regression views of the DRT inversion with wide-reaching implications for DRT analysis. The dual framework is employed to demonstrate a new kind of DRT inversion algorithm and develop novel evaluation metrics that capture previously ignored aspects of DRT accuracy. These approaches are applied to both synthetic data and experimental spectra collected from a protonic ceramic fuel cell and a lithium-ion battery to illustrate their broad utility. The dual inversion algorithm shows promising performance for accurate DRT estimation and autonomous model identification, while the dual evaluation approach produces metrics that meaningfully assess the strengths and risks of DRT algorithms. Here this work provides valuable insight for both practical application of the DRT to experimental data and further development of EIS analysis methods.

36 MATERIALS SCIENCE↗

NASA NTRS2011

Carbon Nanofiber-Based, High-Frequency, High-Q, Miniaturized Mechanical Resonators

High Q resonators are a critical component of stable, low-noise communication systems, radar, and precise timing applications such as atomic clocks. In electronic resonators based on Si integrated circuits, resistive losses increase as a result of the continued reduction in device dimensions, which decreases their Q values. On the other hand, due to the mechanical construct of bulk acoustic wave (BAW) and surface acoustic wave (SAW) resonators, such loss mechanisms are absent, enabling higher Q-values for both BAW and SAW resonators compared to their electronic counterparts. The other advantages of mechanical resonators are their inherently higher radiation tolerance, a factor that makes them attractive for NASA s extreme environment planetary missions, for example to the Jovian environments where the radiation doses are at hostile levels. Despite these advantages, both BAW and SAW resonators suffer from low resonant frequencies and they are also physically large, which precludes their integration into miniaturized electronic systems. Because there is a need to move the resonant frequency of oscillators to the order of gigahertz, new technologies and materials are being investigated that will make performance at those frequencies attainable. By moving to nanoscale structures, in this case vertically oriented, cantilevered carbon nanotubes (CNTs), that have larger aspect ratios (length/thickness) and extremely high elastic moduli, it is possible to overcome the two disadvantages of both bulk acoustic wave (BAW) and surface acoustic wave (SAW) resonators. Nano-electro-mechanical systems (NEMS) that utilize high aspect ratio nanomaterials exhibiting high elastic moduli (e.g., carbon-based nanomaterials) benefit from high Qs, operate at high frequency, and have small force constants that translate to high responsivity that results in improved sensitivity, lower power consumption, and im - proved tunablity. NEMS resonators have recently been demonstrated using topdown, lithographically fabricated ap - proaches to form cantilever or bridgetype structures. Top-down approaches, however, rely on complicated and expensive e-beam lithography, and often require a release mechanism. Reso - nance effects in structures synthesized using bottom-up approaches have also recently been reported based on carbon nanotubes, but such approaches have relied on a planar two-dimensional (2D) geometry. In this innovation, vertically aligned tubes synthesized using a bottom- up approach have been considered, where the vertical orientation of the tubes has the potential to increase integration density even further. The simulation of a vertically oriented, cantilevered carbon nanotube was performed using COMSOL Multi - physics, a finite element simulation package. All simulations were performed in a 2D geometry that provided consistent results and minimized computational complexity. The simulations assumed a vertically oriented, cantilevered nanotube of uniform density (1.5 g/cu cm). An elastic modulus was assumed to be 600 GPa, relative permittivity of the nanotube was assumed to be 5.0, and Poisson s ratio was assumed to be 0.2. It should be noted that the relative permittivity and Poisson s ratio for the nanotubes of interest are not known accurately. However, as in previous simulations, the relative permittivity and Poisson s ratios were treated as weak variables in the simulation, and no significant changes were recognized when these variables were varied.

Kaul, Anupama B.↗

DOE OSTI2024

In-situ hydrogen microstructural characterization of Si heterojunction passivation: Addressing V OC degradation and mitigation pathways

Si heterojunction (SHJ) solar cells have demonstrated record efficiency >27%, approaching the theoretical limit of ≈ 29%, primarily due to best surface/interface defect passivation provided by deposited thin layers of hydrogenated amorphous silicon (a-Si:H). Such excellent surface/interface passivation reduces recombination loss and result in >100 mV improvement of cell open circuit voltage (V OC ) to ≈ 750 mV, thus the cell efficiency. However, fielded SHJ modules exhibit loss of V OC and hence efficiency over time in years, presumably due to degradation related to a-Si:H layers. This adversely affects the technology’s market acceptance, and levelized cost of energy (LCOE). It is hypothesized that the origin of a-Si:H degradation is somehow related to the presence of weak Si–Si bonds and hydrogen in a-Si:H films. The objective of this project is to test this hypothesis by directly measuring chemical and structural changes occurring within SHJ component layers and solar cells. This is achieved by developing an innovative in-situ Fourier transform infrared (FTIR) spectrometry apparatus to monitor hydrogen microstructural changes occurring within amorphous silicon and decipher hydrogen evolution kinetics over time when samples are exposed to heat and/or light stress. These in-situ measured hydrogen microstructural changes are correlated to the changes in effective minority carrier lifetime (τ eff ), implied V OC (iV OC ), surface recombination velocity (S), and cell V OC . These mechanistic understandings will provide critical guidance to mitigate the V OC -driven degradation of SHJ solar cell performance. Passivation optimization and degradation analysis of individual SHJ component structures were achieved through systematic deposition of three symmetric structures and the completed SHJ solar cell structure. The three symmetric structures used were intrinsic a-Si:H [(i)a-Si:H] layers in a bilayer structure, intrinsic and p-type doped stacked layers [(i-p)a-Si:H] representing the front heterojunction in the SHJ cell, and intrinsic and n-typed doped stacked layers [(i-n)a-Si:H] representing the back-side back surface field (BSF) in the SHJ cell. State-of-the-art passivation qualities are demonstrated by a champion iV OC of 740 mV for the (i)a-Si:H layers, and the (i-n)a-Si:H symmetric structure. A 725 mV iV OC is observed for the (i-p)a-Si:H symmetric structure. These symmetric passivated SHJ component structures were subsequently subjected to different accelerated lifetime (ALT) stressors to identify which conditions contribute the most to iV OC degradation. Degradation of the thin (10 nm) (i)a-Si:H passivation layers without any additional overlying layers is minimal; complexity of this study arises due to unavoidable surface oxidation of (i)a-Si:H layer during most of the stress application, which is likely irrelevant for a full SHJ cell configuration with overlying protective layers. The iV OC degradation of symmetric structures is found to occur primarily at the (i-p)a-Si:H passivation stack under dark heat stress with associated hydrogen loss from the (p)a-Si:H layer. An activation energy for increase in S (defect creation) of 0.65 eV can be correlated to the activation energy of ≈ 0.4 eV for hydrogen loss from the (i-p)a-Si:H stack. This also suggests the presence of weakly bonded hydrogen in the (p)a-Si:H films, which effuses out of the film stack at such low activation energy. When light and heat stress are applied together, similar hydrogen loss from (i-p)a-Si:H stack is observed, however, does not appreciably degrade iV OC or increase S. This is an important result and departure from direct correlation between hydrogen loss and defect creation. This perhaps indicates additional defect chemistries or annealing that might be occurring in the presence of light requiring further detailed defect measurements. The full SHJ cell structure used for this project is depicted in Fig.1(d). SHJ cells with an initial V OC ≈ 700 mV were fabricated and subjected to similar ALT stress conditions. Cell V OC is found to degrade the most under dark heat stress and is confirmed by observed hydrogen migration out of the (i-p)a-Si:H stack. However, hydrogen cannot escape from the cell stack, it accumulates near the (p)a-Si:H/ITO contact interface, where ITO acts as a barrier preventing hydrogen loss. Furthermore, light-heat combined stress does not degrade V OC appreciably, confirming the occurrence of a defect annealing process.

14 SOLAR ENERGY↗

NASA NTRS2013

NASA Tech Briefs, September 2013

Topics include: ISS Ammonia Leak Detection Through X-Ray Fluorescence; A System for Measuring the Sway of the Vehicle Assembly Building; Fast, High-Precision Readout Circuit for Detector Arrays; Victim Simulator for Victim Detection Radar; Hydrometeor Size Distribution Measurements by Imaging the Attenuation of a Laser Spot; Quasi-Linear Circuit; High-Speed, High-Resolution Time-to-Digital Conversion; Li-Ion Battery and Supercapacitor Hybrid Design for Long Extravehicular Activities; Ultrasonic Low-Friction Containment Plate for Thermal and Ultrasonic Stir Weld Processes; High-Powered, Ultrasonically Assisted Thermal Stir Welding; Next-Generation MKIII Lightweight HUT/Hatch Assembly; Centrifugal Sieve for Gravity-Level-Independent Size; Segregation of Granular Materials; Ion Exchange Technology Development in Support of the Urine Processor Assembly; Nickel-Graphite Composite Compliant Interface and/or Hot Shoe Material; UltraSail CubeSat Solar Sail Flight Experiment; Mechanism for Deploying a Long, Thin-Film Antenna From a Rover; Counterflow Regolith Heat Exchanger; Acquisition and Retaining Granular Samples via a Rotating Coring Bit; Very-Low-Cost, Rugged Vacuum System; Medicine Delivery Device With Integrated Sterilization and Detection; FRET-Aptamer Assays for Bone Marker Assessment, C-Telopeptide, Creatinine, and Vitamin D; Multimode Directional Coupler for Utilization of Harmonic Frequencies from TWTAs; Dual-Polarization, Multi-Frequency Antenna Array for use with Hurricane Imaging Radiometer; Complementary Barrier Infrared Detector (CBIRD) Contact Methods; Autonomous Control of Space Nuclear Reactors; High-Power, High-Speed Electro-Optic Pockels Cell Modulator; Covariance Analysis Tool (G-CAT) for Computing Ascent, Descent, and Landing Errors; Enigma Version 12; Micrometeoroid and Orbital Debris (MMOD) Shield Ballistic Limit Analysis Program; Spitzer Telemetry Processing System; Planetary Protection Bioburden Analysis Program; Wing Leading Edge RCC Rapid Response Damage Prediction Tool (IMPACT2); ISSM: Ice Sheet System Model; Automated Loads Analysis System (ATLAS); Integrated Main Propulsion System Performance Reconstruction Process/Models. Phoenix Telemetry Processor; Contact Graph Routing Enhancements Developed in ION for DTN; GFEChutes Lo-Fi; Advanced Strategic and Tactical Relay Request Management for the Mars Relay Operations Service; Software for Generating Troposphere Corrections for InSAR Using GPS and Weather Model Data; Ionospheric Specifications for SAR Interferometry (ISSI); Implementation of a Wavefront-Sensing Algorithm; Sally Ride EarthKAM - Automated Image Geo-Referencing Using Google Earth Web Plug-In; Trade Space Specification Tool (TSST) for Rapid Mission Architecture (Version 1.2); Acoustic Emission Analysis Applet (AEAA) Software; Memory-Efficient Onboard Rock Segmentation; Advanced Multimission Operations System (ATMO); Robot Sequencing and Visualization Program (RSVP); Automating Hyperspectral Data for Rapid Response in Volcanic Emergencies; Raster-Based Approach to Solar Pressure Modeling; Space Images for NASA JPL Android Version; Kinect Engineering with Learning (KEWL); Spacecraft 3D Augmented Reality Mobile App; MPST Software: grl_pef_check; Real-Time Multimission Event Notification System for Mars Relay; SIM_EXPLORE: Software for Directed Exploration of Complex Systems; Mobile Timekeeping Application Built on Reverse-Engineered JPL Infrastructure; Advanced Query and Data Mining Capabilities for MaROS; Jettison Engineering Trajectory Tool; MPST Software: grl_suppdoc; PredGuid+A: Orion Entry Guidance Modified for Aerocapture; Planning Coverage Campaigns for Mission Design and Analysis: CLASP for DESDynl; and Space Place Prime.

Source record↗

NASA NTRS2008

MEMS Microshutter Array System for James Webb Space Telescope

A complex MEMS microshutter array system has been developed at NASA Goddard Space Flight Center (GSFC) for use as a multi-object aperture array for a Near-Infrared Spectrometer (NIRSpec). The NIRSpec is one of the four major instruments carried by the James Webb Space Telescope (JWST), the next generation of space telescope after the Hubble Space Telescope retires. The microshutter arrays (MSAs) are designed for the selective transmission of light with high efficiency and high contrast. It is demonstrated in Figure 1 how a MSA is used as a multiple object selector in deep space. The MSAs empower the NIRSpec instrument simultaneously collect spectra from more than 100 targets therefore increases the instrument efficiency 100 times or more. The MSA assembly is one of three major innovations on JWST and the first major MEMS devices serving observation missions in space. The MSA system developed at NASA GSFC is assembled with four quadrant fully addressable 365x171 shutter arrays that are actuated magnetically, latched and addressed electrostatically. As shown in Figure 2, each MSA is fabricated out of a 4' silicon-on-insulator (SOI) wafer using MEMS bulk-micromachining technology. Individual shutters are close-packed silicon nitride membranes with a pixel size close to 100x200 pm (Figure 3). Shutters are patterned with a torsion flexure permitting shutters to open 90 degrees with a minimized mechanical stress concentration. In order to prevent light leak, light shields are made on to the surrounding frame of each shutter to cover the gaps between the shutters and the Game (Figure 4). Micro-ribs and sub-micron bumps are tailored on hack walls and light shields, respectively, to prevent sticktion, shown in Figures 4 and 5. JWST instruments are required to operate at cryogenic temperatures as low as 35K, though they are to be subjected to various levels of ground tests at room temperature. The shutters should therefore maintain nearly flat in the entire temperature range between 35K and 300K. Through intensive numerical simulations and experimental studies, an optically opaque and electrically conductive metal-nitride thin film was selected as a coating material deposited on the shutters with the best thermal-expansion match to silicon nitride - the shutter blade thin film material. A shutter image shown in Figure 6 was taken at room temperature, presenting shutters slightly bowing down as expected. Shutters become flat when the temperature decreases to 35K. The MSAs are then bonded to silicon substrates that are fabricated out of 6" single-silicon wafers in the thickness of 2mm. The bonding is conducted using a novel single-sided indium flip-chip bonding technology. Indium bumps fabricated on a substrate are shown in Figure 7. There are 180,000 indium bumps for bonding a flight format MSA array to its substrate. Besides a MSA, each substrate houses five customer-designed ASIC (Application Specific Integrated Circuit) multiplexer/address chips for 2-dimensional addressing, twenty capacitors, two temperature sensors, numbers of resistors and all necessary interconnects, as shown in Figure 8. Complete MSA quadrant assemblies have been successfully manufactured and fully functionally tested. The assemblies have passed a series of critical reviews required by JWST in satisfying all the design specifications. The qualification tests cover programmable 2-D addressing, life tests, optical contrast tests, and environmental tests including radiation, vibration, and acoustic tests. A 2-D addressing pattern with 'ESA' letters programmed in a MSA is shown in Figure 9. The MSAs passed 1 million cycle life tests and achieved high optical contrast over 10,000. MSA teams are now making progress in final fabrication, testing and assembly (Figure 10). The delivery of flight-format MSA system is scheduled at the end of 2008 for being integrated to the focal plane of the NIRSpec detectors.

Li, Mary J.↗

NASA NTRS2001

Development of a Space Radiation Monte-Carlo Computer Simulation Based on the FLUKE and Root Codes

The radiation environment in space is a complex problem to model. Trying to extrapolate the projections of that environment into all areas of the internal spacecraft geometry is even more daunting. With the support of our CERN colleagues, our research group in Houston is embarking on a project to develop a radiation transport tool that is tailored to the problem of taking the external radiation flux incident on any particular spacecraft and simulating the evolution of that flux through a geometrically accurate model of the spacecraft material. The output will be a prediction of the detailed nature of the resulting internal radiation environment within the spacecraft as well as its secondary albedo. Beyond doing the physics transport of the incident flux, the software tool we are developing will provide a self-contained stand-alone object-oriented analysis and visualization infrastructure. It will also include a graphical user interface and a set of input tools to facilitate the simulation of space missions in terms of nominal radiation models and mission trajectory profiles. The goal of this project is to produce a code that is considerably more accurate and user-friendly than existing Monte-Carlo-based tools for the evaluation of the space radiation environment. Furthermore, the code will be an essential complement to the currently existing analytic codes in the BRYNTRN/HZETRN family for the evaluation of radiation shielding. The code will be directly applicable to the simulation of environments in low earth orbit, on the lunar surface, on planetary surfaces (including the Earth) and in the interplanetary medium such as on a transit to Mars (and even in the interstellar medium). The software will include modules whose underlying physics base can continue to be enhanced and updated for physics content, as future data become available beyond the timeframe of the initial development now foreseen. This future maintenance will be available from the authors of FLUKA as part of their continuing efforts to support the users of the FLUKA code within the particle physics community. In keeping with the spirit of developing an evolving physics code, we are planning as part of this project, to participate in the efforts to validate the core FLUKA physics in ground-based accelerator test runs. The emphasis of these test runs will be the physics of greatest interest in the simulation of the space radiation environment. Such a tool will be of great value to planners, designers and operators of future space missions, as well as for the design of the vehicles and habitats to be used on such missions. It will also be of aid to future experiments of various kinds that may be affected at some level by the ambient radiation environment, or in the analysis of hybrid experiment designs that have been discussed for space-based astronomy and astrophysics. The tool will be of value to the Life Sciences personnel involved in the prediction and measurement of radiation doses experienced by the crewmembers on such missions. In addition, the tool will be of great use to the planners of experiments to measure and evaluate the space radiation environment itself. It can likewise be useful in the analysis of safe havens, hazard migration plans, and NASA's call for new research in composites and to NASA engineers modeling the radiation exposure of electronic circuits. This code will provide an important complimentary check on the predictions of analytic codes such as BRYNTRN/HZETRN that are presently used for many similar applications, and which have shortcomings that are more easily overcome with Monte Carlo type simulations. Finally, it is acknowledged that there are similar efforts based around the use of the GEANT4 Monte-Carlo transport code currently under development at CERN. It is our intention to make our software modular and sufficiently flexible to allow the parallel use of either FLUKA or GEANT4 as the physics transport engine.

Pinsky, L. S.↗

DOE OSTI2025

Existing Methods for Grid Strength Assessment and Role of Hydropower in Future Grids

The power system is undergoing rapid evolution with increasing penetration of inverter-based resources (IBRs), large loads, microgrids, and power electronic devices. Ensuring reliable and stable operation of the modern power grid is a multi-faceted challenge that requires detailed understanding of this complex system. Dynamic stability is a major concern in maintaining the security of power grids as the generation mixes and large loads transitions to include high shares of power electronic devices. The operation of IBRs in regions with low system strength and higher grid impedances has been found to be the main reason behind many of the power system instabilities that manifest themselves in various types of oscillations and interactions that, if not properly addressed and damped, can jeopardize the reliable operation of the power system. Weak grid conditions compound such stability problems, particularly when many IBRs operate in proximity to and connect to weak power grids. Therefore, it is important to assess grid strength for planning, integration and operation of IBRs for a given power system. In this report, we aim to understand and classify existing methodologies for grid strength assessment, along with their limitations and future needs. Further, we aim to utilize the huge untapped potential in utilizing hydro energy resources in addressing some of the pertinent challenges of grid strength and reliable operation of modern power systems. Hydropower, historically valued for its flexibility and dispatchability, now faces new constraints due to reduced share of synchronous machines in the generation mix and seasonal variability of available water resources. Yet, these same plants present untapped potential beyond energy generation - notably, as providers of critical grid services. This report explores how hydropower plants, particularly through operation as synchronous condensers, can play a pivotal role in strengthening the grid amid evolving system dynamics.

13 HYDRO ENERGY↗