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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 37 records · Page 2

A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)- block -poly(ε-caprolactone) (PEG- b -PCL) micelles

In order to provide the means to predict from molecular dynamics (MD) simulations the structures of copolymer-based micelles in solution, we developed coarse grain force field (CGq FF) parameters for poly(ethylene glycol) (PEG) and for poly(ε-caprolactone) (PCL). A key advance here is the use of quantum mechanics to train the parameters describing the non-bonded (NB) interactions between the CG beads. The functional forms are the same as the MARTINI CG FF so standard MD codes can be used. Our CGq FF describes well the experimentally observed properties for the polymer–air and polymer–water interfaces, indicating the accuracy of the NB interactions. Additionally, the structural properties (density, radius of gyration ( R g ), and end-to-end distance ( h )) match both experiment and all atom (AA) simulations. We illustrate the application of this CGq FF by following the formation of a spherical micelle from 250 chains of PEG 23 - b -PCL 9 diblock copolymer, each block with molecular weight of 1000 Daltons (10 500 beads, corresponding to 123 250 atoms), in a water box with 119 139 water beads (426 553 water molecules).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Control over Conformational Landscapes of Polypeptoids by Monomer Sequence Patterning

The ability to program chain conformation and structure through control over the monomer sequence of synthetic polymers has broad implications for next-generation material design. While related problems of protein-folding and de novo design have generated accurate predictions of 3D folded chain structures, generalization to synthetic polymers remains intractable due to the requirement of large structural databases and the intrinsically disordered nature of polymer building blocks. In this work, polypeptoids, a class of peptidomimetic synthetic polymers, are utilized to build a general workflow for the study of relationships between monomer sequence and dynamic 3D chain structure in solution. Furthermore, this work demonstrates how control over the monomer sequence can alter the conformational landscape of synthetic polymers to deviate dramatically from classical chain statistics. Specifically, the distribution of end-to-end distances, as measured by double electron-electron resonance spectroscopy in dilute solvent, is systematically skewed towards shorter distances with an increasing number of hydrophobes and further refined by hydrophobe arrangement in amphiphilic polypeptoid chains.

36 MATERIALS SCIENCE↗

Counterintuitive Compatibilization of Poly(-Valerolactone) and Poly(L-Lactic Acid) by Statistical Copolymers toward Compostable and Recyclable Packaging

Poly(δ-valerolactone) (PVL) and poly(l-lactic acid) (PLLA) are bioderivable, compostable, and chemically recyclable plastics with synergistic properties for addressing plastic waste accumulation in receiving environments. Though recyclable-by-design polymers often fall short of competing with incumbent materials, blending affords a means to leverage individual component strengths toward ideal tunable properties. Polymer blends are often immiscible, but a range of methodologies are available to promote mixing. Here, we report on the compatibilization of 9 immiscible PVL and PLLA blends with three different compatibilization agents: thermoplastic starch, synthesized PVL-co-PLLA statistical copolymers (SCPs), and synthesized PVL-b-PLLA block-type copolymers. Resulting degrees of compatibilization are observed through scanning electron microscopy, corroborated by thermal and mechanical analyses monitoring performance as a function of microdomain size. Small-angle and wide-angle X-ray scattering experiments are conducted to observe the influence of compatibilizers on individual crystalline phases to further elucidate material behavior. Molecular dynamics simulations provide key insights into the interfacial interactions between homopolymers and compatibilizers. Finally, a suite of end-of-life avenues is established by biodegradation in industrial composting conditions, chemical recycling by deconstruction to hydroxymethyl esters, and direct chemical depolymerization to lactone precursors in mixed feed. Overall, we highlight several promising blends and the counterintuitive SCP compatibilization phenomenon toward high-performance, sustainable materials.

Compatibilization, copolymer compatibilizer, bio-b↗

Parallel processing of real-time dynamic systems simulation on OSCAR (Optimally SCheduled Advanced multiprocessoR)

Parallel processing of real-time dynamic systems simulation on a multiprocessor system named OSCAR is presented. In the simulation of dynamic systems, generally, the same calculation are repeated every time step. However, we cannot apply to Do-all or the Do-across techniques for parallel processing of the simulation since there exist data dependencies from the end of an iteration to the beginning of the next iteration and furthermore data-input and data-output are required every sampling time period. Therefore, parallelism inside the calculation required for a single time step, or a large basic block which consists of arithmetic assignment statements, must be used. In the proposed method, near fine grain tasks, each of which consists of one or more floating point operations, are generated to extract the parallelism from the calculation and assigned to processors by using optimal static scheduling at compile time in order to reduce large run time overhead caused by the use of near fine grain tasks. The practicality of the scheme is demonstrated on OSCAR (Optimally SCheduled Advanced multiprocessoR) which has been developed to extract advantageous features of static scheduling algorithms to the maximum extent.

Kasahara, Hironori↗

Fast Near-Optimal Heterogeneous Task Allocation via Flow Decomposition

Multi-robot systems are uniquely well-suited to perform complex tasks such as patrolling and tracking, infor- mation gathering, and pick-up and delivery problems, offering significantly higher performance than single-robot systems. A fundamental building block in most multi-robot systems is dynamic task allocation: assigning robots to tasks (e.g., patrolling an area, or servicing a transportation request) as they appear based on the robots’ states to maximize reward. In many practical situations, the allocation must account for potentially heteroge- neous capabilities (e.g., availability of appropriate sensors or actuators) to ensure the feasibility of execution, and exploit predictive information concerning the likelihood of future tasks to promote a higher reward over a long time horizon. To this end, we present an efficient algorithm for predictive heterogeneous task- allocation achieving an approximation factor of at least 1/2 of the optimal reward. Our approach demonstrates that the problem can be decomposed into several homogeneous subproblems that can be solved efficiently using min-cost flow. Through simulation experiments, we show that our algorithm is faster by several orders of magnitude than a MILP-based approach.

Pavone, Marco↗

Genetic circuit design automation for yeast

Cells can be programmed to monitor and react to their environment using genetic circuits. Design automation software maps a desired circuit function to a DNA sequence, a process that requires units of gene regulation (gates) that are simple to connect and behave predictably. This poses a challenge for eukaryotes due to their complex mechanisms of transcription and translation. To this end, we have developed gates for yeast (Saccharomyces cerevisiae) that are connected using RNA polymerase flux as the signal carrier and are insulated from each other and host regulation. They are based on minimal constitutive promoters (~120 base pairs), for which rules are developed to insert operators for DNA-binding proteins. Using this approach, in this work we constructed nine NOT/NOR gates with nearly identical response functions and 400-fold dynamic range. In circuits, they are transcriptionally insulated from each other by placing ribozymes downstream of terminators to block nuclear export of messenger RNAs resulting from RNA polymerase readthrough. Based on these gates, Cello 2.0 was used to build circuits with up to 11 regulatory proteins. A simple dynamic model predicts the circuit response over days. Genetic circuit design automation for eukaryotes simplifies the construction of regulatory networks as part of cellular engineering projects, whether it be to stage processes during bioproduction, serve as environmental sentinels or guide living therapeutics.

59 BASIC BIOLOGICAL SCIENCES↗

Thermoplastic Composite Lunar Tower Truss Structure: Design Development and Verification Plans

The National Aeronautics and Space Administration (NASA) Space Technology and Mission Directorate (STMD) is advancing thermoplastic composite (TPC) technologies for exploration missions. The Technology Development for Exploration Applications (TDEA) project goals are to develop and mature TPC materials, designs, analyses tools and techniques, and mature manufacturing processes. This includes development of manufacturing and joining approaches relevant to space environments. To these ends TDEA endeavors toward demonstrating a TPC truss structure for a lunar tower configuration. The design, predicated on robotic assembly, uses open section truss elements fused to a joint splice plate, without a structural adhesive. This presentation details the TDEA lunar truss structure design development approach including design heritage, the requirements established, the mechanical design and analyses, and thermal analyses demonstrating structural requirements conformance, as well as planned building block verification efforts either underway or planned. The mechanical analyses show the most severe environment is a moon-quake the truss dynamic responses. The thermal analyses show the extreme cold for on-orbit welding, the window for less severe on-orbit welding, as well as the large thermal gradients on the truss. The building block approach shown includes ultrasonic welding and lap shear coupon testing on various truss element thicknesses and layups. Knockdown factor determinations due to lunar dust contamination (simulated) and effects of welding in a vacuum are presented. The most highly loaded truss joint configuration sub-element verification test matrix is outlined. Lastly, plans to build, inspect, and test a 2-bay truss representative unit cell that is 1.5 meters by 1.5 meters by 3.0 meters tall are detailed.

Lunar Tower↗

Experimental results from the characterization of a 32-channels mixed-signal processor for the GAPS experiment

This work describes the experimental results obtained from the characterization of a 32-channels readout ASIC that is the core of a module composed by 4 Lithium-drifted Silicon, Si(Li), detectors. The module is the building block of a tracker in an upcoming balloon experiment. The activity is carried out within the General AntiParticle Spectrometer (GAPS) international collaboration, whose objective is the indirect detection of dark matter through the detection of antiparticles present in cosmic rays at low energies. The balloon flight is foreseen in 2024 from the McMurdo station in Antarctica. The ASIC is designed in a 180 nm CMOS technology and has 32 low-noise analog readout channels featuring a dynamic compression of the signal, an 11-bit SAR ADC, and a digital back-end section responsible for channel setting and for sending digital information to the data acquisition system of the tracker. This work has a twofold goal: it intends on the one hand to verify the performance of the circuit, on the other to select at least 300 good samples to be used for the assembly of the GAPS Si(Li) tracker.

Riceputi, Elisa↗

Effect of reaction media on hydrogenolysis of polyethylene plastic waste: Polymer-surface interactions in small alkane/polymer blends

The polymer reaction media and its properties can be altered by recycling a fraction of liquid products or adding alkane solvents. Less clear is whether this strategy affects hydrogenolysis. Herein, we investigated the effect of short-chain alkanes C n consisting of n carbons (n=8, 16, and 32) on the upcycling of high-density polyethylene (HDPE) plastic waste to lubricant-range products over Ru/TiO 2 catalysts by multiscale simulations and experiments. First, we trained a force field for polymer/surface interactions on a Ru 22 nanoparticle (NP) supported on TiO 2 . Using replica exchange molecular dynamics simulations, we studied the effect of small hydrocarbons on the adsorption of a surrogate polymer, C 142 , on the catalyst. We found segregation of long chains (C 142 ) at the catalyst surface due to the enthalpy gained by adsorbing more C-C bonds of the long chains, compensating for entropic losses upon adsorption. Short-chain molecules decrease the adsorbed carbons of long chains on the Ru NP due to blocking Ru active sites. Compared to the bulk chains, competitive adsorption results in a broader, heavy-tailed distribution of end-to-end distance of adsorbed chains. Our experiments demonstrated that catalyst activity declines significantly beyond simple dilution due to changes in polymer adsorption, and tuning the reaction media by creating suitable blends impacts hydrogenolysis. Density distributions for a 50:50%wt mixture of PP and PE show that PE chains are segregated at the surface, so they are prone to C-C bond breaking much faster than PP chains. H/D exchange experiments show preferential deuteration of PE, while CH 3 groups of PP remain undeuterated. Furthermore, this may be explained by the preferential sorption of PE over PP, leading to specific distribution in the polymer blend.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA Tech Briefs, June 2004

Topics covered include: COTS MEMS Flow-Measurement Probes; Measurement of an Evaporating Drop on a Reflective Substrate; Airplane Ice Detector Based on a Microwave Transmission Line; Microwave/Sonic Apparatus Measures Flow and Density in Pipe; Reducing Errors by Use of Redundancy in Gravity Measurements; Membrane-Based Water Evaporator for a Space Suit; Compact Microscope Imaging System with Intelligent Controls; Chirped-Superlattice, Blocked-Intersubband QWIP; Charge-Dissipative Electrical Cables; Deep-Sea Video Cameras Without Pressure Housings; RFID and Memory Devices Fabricated Integrally on Substrates; Analyzing Dynamics of Cooperating Spacecraft; Spacecraft Attitude Maneuver Planning Using Genetic Algorithms; Forensic Analysis of Compromised Computers; Document Concurrence System; Managing an Archive of Images; MPT Prediction of Aircraft-Engine Fan Noise; Improving Control of Two Motor Controllers; Electro-deionization Using Micro-separated Bipolar Membranes; Safer Electrolytes for Lithium-Ion Cells; Rotating Reverse-Osmosis for Water Purification; Making Precise Resonators for Mesoscale Vibratory Gyroscopes; Robotic End Effectors for Hard-Rock Climbing; Improved Nutation Damper for a Spin-Stabilized Spacecraft; Exhaust Nozzle for a Multitube Detonative Combustion Engine; Arc-Second Pointer for Balloon-Borne Astronomical Instrument; Compact, Automated Centrifugal Slide-Staining System; Two-Armed, Mobile, Sensate Research Robot; Compensating for Effects of Humidity on Electronic Noses; Brush/Fin Thermal Interfaces; Multispectral Scanner for Monitoring Plants; Coding for Communication Channels with Dead-Time Constraints; System for Better Spacing of Airplanes En Route; Algorithm for Training a Recurrent Multilayer Perceptron; Orbiter Interface Unit and Early Communication System; White-Light Nulling Interferometers for Detecting Planets; and Development of Methodology for Programming Autonomous Agents.

Source record↗

Multimodal Friction Ignition Tester

The multimodal friction ignition tester (MFIT) is a testbed for experiments on the thermal and mechanical effects of friction on material specimens in pressurized, oxygen-rich atmospheres. In simplest terms, a test involves recording sensory data while rubbing two specimens against each other at a controlled normal force, with either a random stroke or a sinusoidal stroke having controlled amplitude and frequency. The term multimodal in the full name of the apparatus refers to a capability for imposing any combination of widely ranging values of the atmospheric pressure, atmospheric oxygen content, stroke length, stroke frequency, and normal force. The MFIT was designed especially for studying the tendency toward heating and combustion of nonmetallic composite materials and the fretting of metals subjected to dynamic (vibrational) friction forces in the presence of liquid oxygen or pressurized gaseous oxygen test conditions approximating conditions expected to be encountered in proposed composite material oxygen tanks aboard aircraft and spacecraft in flight. The MFIT includes a stainless-steel pressure vessel capable of retaining the required test atmosphere. Mounted atop the vessel is a pneumatic cylinder containing a piston for exerting the specified normal force between the two specimens. Through a shaft seal, the piston shaft extends downward into the vessel. One of the specimens is mounted on a block, denoted the pressure block, at the lower end of the piston shaft. This specimen is pressed down against the other specimen, which is mounted in a recess in another block, denoted the slip block, that can be moved horizontally but not vertically. The slip block is driven in reciprocating horizontal motion by an electrodynamic vibration exciter outside the pressure vessel. The armature of the electrodynamic exciter is connected to the slip block via a horizontal shaft that extends into the pressure vessel via a second shaft seal. The reciprocating horizontal motion can be chosen to be random with a flat spectrum over the frequency range of 10 Hz to 1 kHz, or to be sinusoidal at any peak-to-peak amplitude up to 0.8 in. (.2 cm) and fixed or varying frequency up to 1 kHz. The temperatures of the specimen and of the vessel are measured by thermocouples. A digital video camera mounted outside the pressure vessel is aimed into the vessel through a sapphire window, with its focus fixed on the interface between the two specimens. A position transducer monitors the displacement of the pneumatic-cylinder shaft. The pressure in the vessel is also monitored. During a test, the output of the video camera, the temperatures, and the pneumatic-shaft displacement are monitored and recorded. The test is continued for a predetermined amount of time (typically, 10 minutes) or until either (1) the output of the position transducer shows a sudden change indicative of degradation of either or both specimens, (2) ignition or another significant reaction is observed, or (3) pressure in the vessel increases beyond a pre-set level that triggers an automatic shutdown.

Davis, Eddie↗

Towards exascale for wind energy simulations

We examine large-eddy-simulation modeling approaches and computational performance of two open-source computational fluid dynamics codes for the simulation of atmospheric boundary layer flows that are of direct relevance to wind energy production. The first code, NekRS, is a high-order, unstructured-grid, spectral element code. The second code, AMR-Wind, is a second-order, block-structured, finite-volume code with adaptive mesh refinement capabilities. The objective of this study is to co-develop these codes in order to improve model fidelity and performance for each. These features will be critical for running ABL-based applications such as wind farm analysis on advanced computing architectures. To this end, we investigate the performance of NekRS and AMR-Wind on the Oak Ridge Leadership Facility supercomputers Summit, using 4 to 800 nodes (24 to 4,800 NVIDIA V100 GPUs), and Crusher, the testbed for the Frontier exascale system, using 18 to 384 Graphics Compute Dies on AMD MI250X GPUs. We compare strong- and weak-scaling capabilities, linear solver performance, and time to solution. We also identify leading inhibitors to parallel scaling.

17 WIND ENERGY↗

Predictions of Cell-to-Cell Propagation and Vent Gas Production in the Thermal Runaway of Lithium-Ion Battery Stacks

This work presents the thermal runaway propagation model LIM1TR (Lithium-ion Modeling with 1-D Thermal Runaway) as an efficient tool to predict different cell-to-cell thermal runaway propagation scenarios. Here, we explored the vent gas volume production and reaction duration highlighting the relationship between these parameters and thermal runaway propagation due to convection by the vented gases. Two metrics based on gas production rate and heating rate are utilized as good indicators of the start and end of thermal runaway. LIM1TR results are compared with and validated by experiments from the literature for single-cell and multicell array experiments of 5 Ah and 10 Ah cells. By accounting for intraparticle diffusion of reacting species in the electrodes, we were able to capture the general dynamics of thermal runaway propagation and estimate acceptable reaction durations compared with the experimental values. Simulation results further demonstrated that varying heating modes lead to distinct reaction durations, consistent with experimental observations. Vent gas volume predictions indicate the need to consider both full and partial oxidation of the electrolyte. The outcomes of this work are building blocks for further investigations of module-to-module propagation by vented gases through convective heat transfer.

25 ENERGY STORAGE↗

Scalable 3D reconstruction for X-ray single particle imaging with online machine learning

X-ray free-electron lasers offer unique capabilities for measuring the structure and dynamics of biomolecules, helping us understand the basic building blocks of life. Notably, high-repetition-rate free-electron lasers enable single particle imaging, where individual, weakly scattering biomolecules are imaged under near-physiological conditions with the opportunity to access fleeting states that cannot be captured in cryogenic or crystallized conditions. Existing X-ray single particle reconstruction algorithms, which estimate the particle orientation for each image independently, are slow and memory-intensive when handling the massive datasets generated by emerging free-electron lasers. Here, we introduce X-RAI (X-Ray single particle imaging with Amortized Inference), an online reconstruction framework that estimates the structure of 3D macromolecules from large X-ray single particle datasets. X-RAI consists of a convolutional encoder, which amortizes pose estimation over large datasets, as well as a physics-based decoder, which employs an implicit neural representation to enable high-quality 3D reconstruction in an end-to-end, self-supervised manner. We demonstrate that X-RAI achieves state-of-the-art performance for small-scale datasets in simulation and challenging experimental settings and demonstrate its unprecedented ability to process large datasets containing millions of diffraction images in an online fashion. These abilities signify a paradigm shift in X-ray single particle imaging towards real-time reconstruction.

Computer science↗

Nanoparticle Superlattices through Template-Encoded DNA Dendrimers

The chemical interactions that lead to the emergence of hierarchical structures are often highly complex and difficult to program. In this paper, the synthesis of a series of superlattices based upon 30 different structurally reconfigurable DNA dendrimers is reported, each of which presents a well-defined number of single-stranded oligonucleotides (i.e., sticky ends) on its surface. Such building blocks assemble with complementary DNA-functionalized gold nanoparticles (AuNPs) to yield five distinct crystal structures, depending upon choice of dendrimer and defined by phase symmetry. These DNA dendrimers can associate to form micelle-dendrimers, whereby the extent of association can be modulated based upon surfactant concentration and dendrimer length to produce a low-symmetry Ti5Ga4-type phase that has yet to be reported in the field of colloidal crystal engineering. Taken together, colloidal crystals that feature three different types of particle bonding interactions.template-dendron, dendrimer-dendrimer, and DNA-modified AuNP-dendrimer.are reported, illustrating how sequence-defined recognition and dynamic association can be combined to yield complex hierarchical materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

CFD simulation of coaxial injectors

The development of improved performance models for the Space Shuttle Main Engine (SSME) is an important, ongoing program at NASA MSFC. These models allow prediction of overall system performance, as well as analysis of run-time anomalies which might adversely affect engine performance or safety. Due to the complexity of the flow fields associated with the SSME, NASA has increasingly turned to Computational Fluid Dynamics (CFD) techniques as modeling tools. An important component of the SSME system is the fuel preburner, which consists of a cylindrical chamber with a plate containing 264 coaxial injector elements at one end. A fuel rich mixture of gaseous hydrogen and liquid oxygen is injected and combusted in the chamber. This process preheats the hydrogen fuel before it enters the main combustion chamber, powers the hydrogen turbo-pump, and provides a heat dump for nozzle cooling. Issues of interest include the temperature and pressure fields at the turbine inlet and the thermal compatibility between the preburner chamber and injector plate. Performance anomalies can occur due to incomplete combustion, blocked injector ports, etc. The performance model should include the capability to simulate the effects of these anomalies. The current approach to the numerical simulation of the SSME fuel preburner flow field is to use a global model based on the MSFC sponsored FNDS code. This code does not have the capabilities of modeling several aspects of the problem such as detailed modeling of the coaxial injectors. Therefore, an effort has been initiated to develop a detailed simulation of the preburner coaxial injectors and provide gas phase boundary conditions just downstream of the injector face as input to the FDNS code. This simulation should include three-dimensional geometric effects such as proximity of injectors to baffles and chamber walls and interaction between injectors. This report describes an investigation into the numerical simulation of GH2/LOX coaxial injectors. The following sections will discuss the physical aspects of injectors, the CFD code employed, and preliminary results of a simulation of a single coaxial injector for which experimental data is available. It is hoped that this work will lay the foundation for the development of a unique and useful tool to support the SSME program.

Landrum, D. Brian↗

Mechanical adaptation of brachiopod shells via hydration-induced structural changes

The function-optimized properties of biominerals arise from the hierarchical organization of primary building blocks. Alteration of properties in response to environmental stresses generally involves time-intensive processes of resorption and reprecipitation of mineral in the underlying organic scaffold. Here, we report that the load-bearing shells of the brachiopod Discinisca tenuis are an exception to this process. These shells can dynamically modulate their mechanical properties in response to a change in environment, switching from hard and stiff when dry to malleable when hydrated within minutes. Using ptychographic X-ray tomography, electron microscopy and spectroscopy, we describe their hierarchical structure and composition as a function of hydration to understand the structural motifs that generate this adaptability. Key is a complementary set of structural modifications, starting with the swelling of an organic matrix on the micron level via nanocrystal reorganization and ending in an intercalation process on the molecular level in response to hydration.

36 MATERIALS SCIENCE↗

Versatile High-Gain Low-Noise Readout ASIC for Silicon Microstrip Tracking Detectors

This work presents Turpial, a custom-designed low- power front-end readout ASIC for microstrip silicon sensors. Implemented in 130 nm CMOS technology, the chip integrates 64 identical readout channels, each including a configurable charge-sensitive amplifier, a bipolar pulse shaper, a 32-sample 50 Msps analog memory, and a 12-bit RC-hybrid SAR ADC operating at 1 Msps. To satisfy the target power budget of 5 mW per channel, the architecture employs a time-decoupled readout scheme in which fast transient signals are first captured in the analog memory and subsequently digitized at a lower rate. Turpial supports a wide dynamic range from 1 kℎ+ to 1 Mℎ+ while maintaining low noise performance, targeting an equivalent noise charge (ENC) below 200 𝑒−including the sensor, and providing a maximum gain of 1500 mV/fC. A digital block manages slow control, data acquisition, and data serialization through dual CML 300 Mb/s serializers. In addition, an on-chip reference circuit, based on a sub-1 V bandgap reference and an integrated LDO regulator, eliminates the need for external reference circuitry. Experimental results demonstrate that both the individual building blocks and the fully integrated ASIC meet the design specifications.

Hernandez, Hugo [Stanford University] (ORCID:00000↗