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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 271 records · Page 15

Towards a study protocol: A data-driven workflow to identify error sources in direct ink write mechatronics

Abstract Using Direct Ink Write (DIW) technology in a rapid and large-scale production requires reliable quality control for printed parts. Data streams generated during printing, such as print mechatronics, are massive and diverse which impedes extracting insights. In our study protocol approach, we developed a data-driven workflow to understand the behavior of sensor-measured X- and Y- axes positional errors with process parameters, such as print velocity and velocity control. We uncovered patterns showing that instantaneous changes in the velocity, when the build platform accelerates and decelerates, largely influence the positional errors, especially in the X- axis due to the hardware architecture. Since DIW systems share similar mechatronic inputs and outputs, our study protocol approach is broadly applicable and scalable across multiple systems. Graphical abstract

36 MATERIALS SCIENCE↗

CRCNS US-France Research Proposal: Collaborative Research: Encoding reward expectation in Drosophilia

The fruit fly Drosophila melanogaster has been a valuable model for investigating the genetic and neural bases that underlie learning and memory. Early and most current studies use basic behavior conditioning protocols to study learning in controlled laboratory settings. More recently, the ability to transgenically manipulate many of the brain neurons in the fruit fly with exquisite specificity, and the recent knowledge of the synaptic ‘connectome’ of the fruit fly brain, makes these animals almost unique as a comprehensive model for studies of learning, memory and motivated behavior. In fact, the connectome has revealed many types of new connections that had until now been overlooked. Within this context, the thesis of this proposal is that studies of learning and memory will be greatly enhanced by using more sophisticated means for evaluating memory representations, such as have been developed in vertebrates, and combining those studies with information from the connectome guided by computational modelling. We propose to push beyond the boundaries of existing conditioning protocols for fruit flies to investigate more complex memory representations. In particular, we will investigate the function of reinforcement pathways in relation to the absence of expected reinforcement. More specifically, we propose a series of experiments designed to investigate the memory representations in fruit flies when an expected consequence of a Conditioned Stimulus (CS) fails to occur. Although studies have evaluated how this failure can establish extinction memory for the CS, our studies will go beyond studying extinction. Specifically, we predict that in Drosophila when a CS is associated with a failed expectation of an appetitive food reinforcement it will acquire aversive value, and vice versa for a failed expectation of an aversive reinforcer. We combine these studies with manipulations of reinforcement pathways in the CNS inspired from the connectome, iteratively knitted in with established computational models. Intellectual Merit: The concept of reinforcement expectation and incentive contrast have been influential in the development of studies of associative learning in mammals. These questions are particularly challenging to answer in vertebrates because they require exquisite cellular, temporal, and genetic specificity of experimental manipulations. The recent development of work with identified neurons and their connectomes makes the larval and adult fly brains ripe as models for pushing our understanding of neural bases for these higher- order conditioning phenomena. Broader Impacts: Public health: These analyses and the conceptual framework of prediction error processing underlying them have a profound impact on our understanding of reinforcement-related behavior in humans, including monetary rewards and the mnemonic consequences of traumatic experiences, and for pathologies of the dopamine reinforcement system. Educational: This project will provide interdisciplinary training for postdoctoral researchers, Ph.D. and undergraduate students. The PIs will act as co-supervisors or mentors of students working in the different labs via face-to-face and internet-based technologies. We will also work with ASU’s award-winning Ask- A-Biologist program. This is an online science program designed to enrich the learning experiences of students of all ages and to provide classroom material for use by K-12 teachers. We will develop an extension of a game developed under a prior NSF award, and the new game will include modules to teach K-12 students about how insects learn. We will also integrate into the AAB site a program developed by a collaborator (B Gerber) at the Leibniz Institut für Neurobiologie, Magdeburg, and now in use in schools in Germany, to teach K-12 students how to train animals using the fruit fly larval learning paradigm. Underrepresented groups: All PIs will work with their university offices of Academic Diversity and Equal Opportunity for reaching underrepresented students.

59 BASIC BIOLOGICAL SCIENCES↗

A comprehensive techno-eco-assessment of CO 2 enhanced oil recovery projects using a machine-learning assisted workflow

Carbon dioxide enhanced oil recovery (CO 2 -EOR) projects not only extract residual oil but also sequestrate CO 2 in the depleted reservoirs. Here, this study develops a machine-learning-based workflow to co-optimize the hydrocarbon recovery, CO 2 sequestration volume and project net present value (NPV) simultaneously. Considering the trade-off relationships among the objective functions, support vector regression with Gaussian kernel (Gaussian- SVR) proxies are coupled with multi-objective particle swarm optimization (PSO) protocol and generate Pareto optimal solutions. Taking advantage of the high computational efficacy of the proxy model, economic uncertainties introduced by tax credits, capital costs and oil price are investigated by this study. The results indicate that the tax incentive policy (Section 45Q) plays a vital role in enhancing the economic returns of CO 2 -EOR projects, especially under the depression of crude oil market. The proposed workflow has been successfully implemented to optimize a water alternative CO 2 (CO 2 -WAG) injection project in a depleted oil sand in the US. The optimization results yield an incremental oil production of 15.8 MM STB and 1.37 MM metric tons of CO 2 storage in a 20-year development strategy, with the highest project NPV to be 205.6 MM US dollars.

03 NATURAL GAS↗

Efficient Multiscale Optoelectronic Prediction for Conjugated Polymers

Conjugated polymers represent a high-potential material class due to the tunability of their optoelectronic properties via straightforward processing protocols. However, to in silico tailor these optoelectronic properties, one must compute the conformationally dependent electronic structure over mesoscopic length and time scales. This task represents a challenging multiscale computational problem in which quantum chemistry and atomistic or coarse-grained molecular dynamics must be integrated. Recently, we introduced a methodology, called electronic coarse graining (ECG), that utilizes artificial neural networks to compute ab initio quality electronic structures using only the reduced degrees of freedom of coarse-grained models. Here, we adapt ECG to variable-molecular weight conjugated oligomers by casting the problem in the framework of sequence detection. A machine-learning (ML) architecture employing one-dimensional convolutional neural networks and long short-term memory networks is utilized to compute ground-state orbital energies, charge density distributions, and optical spectra solely from the coarse-grained model's configurational degrees of freedom. Robust molecular weight transferability for ECG is established via a A-ML approach that leverages model electronic Hamiltonians for ground and excited-state property determination. The accuracy and transferability of the ECG methodology opens the door for scalable optoelectronic property prediction in conjugated polymers directly from coarse-grained degrees of freedom.

36 MATERIALS SCIENCE↗

Structure and Synthesizability of Iron–Sulfur Metal–Organic Frameworks

Sulfur-based metal–organic frameworks (MOFs) and coordination polymers (CPs) are an emerging class of hybrid materials that have received growing attention due to their magnetic, conductive, and catalytic properties with potential applications in electrocatalysis and energy storage. In this work, we report a high-throughput virtual screening protocol to predict the synthesizability of candidate metal–sulfur MOFs/CPs by computing the thermodynamically stable structures resulting from a particular combination of metal cluster, linker, cation, and synthetic conditions. Free energies are computed by using all-atom classical mechanical thermodynamic integration. Low-free-energy structures are refined using ab initio density functional theory, and pair distribution functions and powder X-ray diffraction patterns are calculated to complement and guide experimental structure determination. We validate the computational approach by retrospective predictions of the stable structure produced by experimental syntheses, and a subsequent screen predicts Fe 4 S 4 -BDT–TPP as a new thermodynamically stable one-dimensional (1D) CP comprising a redox-active Fe 4 S 4 cluster, a 1,4-benzenedithiolate (BDT) linker, and a tetraphenylphosphonium (TPP) countercation. Furthermore, this material is experimentally synthesized, and the 1D chain structure of the crystal is confirmed using microcrystal electron diffraction. The computational screening pipeline is generically transferable to neutral and ionic MOFs/CPs comprising arbitrary metal clusters, linkers, cations, and synthetic conditions, and we make it freely available as an open source tool to guide and accelerate the discovery and engineering of novel porous materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Enabling Efficient Water Splitting with Advanced Materials Designed for High pH Membrane Interface

This project was focused on developing the durable, high-performance materials and interfaces for advanced water splitting, enabling a clear pathway for achieving <$2/Kg H2 (on scale) with efficiency of 43 kWh/kg H 2 via anion exchange membrane (AEM)-based electrolysis. We aimed to advance these final goals via an improved fundamental understanding of both hydrogen and oxygen evolution reactions (HER/OER) leading to novel platinum group metal (PGM)-free catalyst materials in conjunction with critical improvements in membrane and ionomers and gas evolution electrodes with corresponding characterization and testing. Northeastern University (NU) lead this effort focusing on catalyst development and characterization (both in situ and ex situ) while project partners lead improvements in ionomer and membrane materials and will aid in the development of specialized electrode and membrane electrode assemblies. In addition, close collaboration occured with the HydroGEN Energy Materials Network (EMN) National Laboratory consortium including efforts related to use of advanced ionomers, durability protocols and validation of electrolyzer materials (e.g. NREL), multiscale modeling and computation (e.g. LBNL), and molecular dynamics (MD) simulations of the membrane catalyst interface (e.g. SNL). The interactions with HydroGEN included exchange of data and materials as needed to facilitate project success.

08 HYDROGEN↗

Evolutionary Telemetry and Command Processor (TCP) architecture

A low cost, modular, high performance, and compact Telemetry and Command Processor (TCP) is being built as the foundation of command and data handling subsystems for the next generation of satellites. The TCP product line will support command and telemetry requirements for small to large spacecraft and from low to high rate data transmission. It is compatible with the latest TDRSS, STDN and SGLS transponders and provides CCSDS protocol communications in addition to standard TDM formats. Its high performance computer provides computing resources for hosted flight software. Layered and modular software provides common services using standardized interfaces to applications thereby enhancing software re-use, transportability, and interoperability. The TCP architecture is based on existing standards, distributed networking, distributed and open system computing, and packet technology. The first TCP application is planned for the 94 SDIO SPAS 3 mission. The architecture enhances rapid tailoring of functions thereby reducing costs and schedules developed for individual spacecraft missions.

Schneider, John R.↗

Characterization Of Early Solar System Aqueous Fluids

The most direct and convincing evidence for the presence of water and organic molecules on protoplanetary bodies is provided by fluid inclusions trapped in secondary minerals. Our research has demonstrated that early solar system fluids have survived as fluid inclusions in a few astromaterials that escaped significant shock, terrestrial alteration, and invasive sample handling. Our long-term goal is to measure bulk molecular and isotopic composition of individual fluid inclusions in meteorites and samples collected directly from asteroids to provide ground truth regarding the nature and evolution of aqueous fluids in the early solar system. Our current protocol is to locate candidate fluid inclusions using X-Ray Computed Tomography, and then make compositional measurements of individual fluid inclusions by coordinated Raman spectrometry, Transmission Electron Microscopy and, most recently, Time of Flight – Secondary Ion Mass Spectrometry.

Michael Zolensky↗

Universal control of a six-qubit quantum processor in silicon

Future quantum computers capable of solving relevant problems will require a large number of qubits that can be operated reliably. However, the requirements of having a large qubit count and operating with high fidelity are typically conflicting. Spins in semiconductor quantum dots show long-term promise but demonstrations so far use between one and four qubits and typically optimize the fidelity of either single- or two-qubit operations, or initialization and readout. Here, we increase the number of qubits and simultaneously achieve respectable fidelities for universal operation, state preparation and measurement. We design, fabricate and operate a six-qubit processor with a focus on careful Hamiltonian engineering, on a high level of abstraction to program the quantum circuits, and on efficient background calibration, all of which are essential to achieve high fidelities on this extended system. State preparation combines initialization by measurement and real-time feedback with quantum-non-demolition measurements. These advances will enable testing of increasingly meaningful quantum protocols and constitute a major stepping stone towards large-scale quantum computers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Engineering Dynamical Sweet Spots to Protect Qubits from 1/$f$ Noise

Protecting superconducting qubits from low-frequency noise is essential for advancing superconducting quantum computation. Based on the application of a periodic drive field, we develop a protocol for engineering dynamical sweet spots which reduce the susceptibility of a qubit to low-frequency noise. Using the framework of Floquet theory, we prove rigorously that there are manifolds of dynamical sweet spots marked by extrema in the quasi-energy differences of the driven qubit. In particular, for the example of fluxonium biased slightly away from half a flux quantum, we predict an enhancement of pure-dephasing by three orders of magnitude. Employing the Floquet eigenstates as the computational basis, we show that high-fidelity single- and two-qubit gates can be implemented while maintaining dynamical sweet-spot operation. We further confirm that qubit readout can be performed by adiabatically mapping the Floquet states back to the static qubit states, and subsequently applying standard measurement techniques. Our work provides an intuitive tool to encode quantum information in robust, time-dependent states, and may be extended to alternative architectures for quantum information processing.

Huang, Ziwen↗

An Architectural Concept for Intrusion Tolerance in Air Traffic Networks

The goal of an intrusion tolerant network is to continue to provide predictable and reliable communication in the presence of a limited num ber of compromised network components. The behavior of a compromised network component ranges from a node that no longer responds to a nod e that is under the control of a malicious entity that is actively tr ying to cause other nodes to fail. Most current data communication ne tworks do not include support for tolerating unconstrained misbehavio r of components in the network. However, the fault tolerance communit y has developed protocols that provide both predictable and reliable communication in the presence of the worst possible behavior of a limited number of nodes in the system. One may view a malicious entity in a communication network as a node that has failed and is behaving in an arbitrary manner. NASA/Langley Research Center has developed one such fault-tolerant computing platform called SPIDER (Scalable Proces sor-Independent Design for Electromagnetic Resilience). The protocols and interconnection mechanisms of SPIDER may be adapted to large-sca le, distributed communication networks such as would be required for future Air Traffic Management systems. The predictability and reliabi lity guarantees provided by the SPIDER protocols have been formally v erified. This analysis can be readily adapted to similar network stru ctures.

Maddalon, Jeffrey M.↗

Data Science-Driven Discovery of Multimetallic Oxygen-cycle Electrocatalysts for Enhanced Energy Conversion

The overarching objective of this effort has been to combine state-of-the-art data science techniques, first principles analyses, and molecular-level characterization of electrocatalyst structure and reactivity to identify both in-situ mechanisms for degradation and transformation of electrocatalysts with highly complex catalytic structures and the impact of these transformations on catalytic activity. The primary catalysts of interest have been multielemental alloys, including high entropy alloys (HEA’s), which are characterized by a high degree of disorder and up to 20 different elements within a single nanoparticle. We have applied these strategies primarily to energy-critical oxygen cycle electrocatalytic reactions, including oxygen reduction (ORR), but we have also considered extensions to non-electrochemical chemistries such as ammonia synthesis and decomposition. We have made strong progress in the development of computational methods on both the level of machine learning methods development as well as first principles-based treatments of HEA’s, and we have leveraged these insights to propose promising HEA catalysts for the ORR. On the experimental side, we developed new HEA synthesis and characterization protocols relevant to these reactions and developed a database combining our experimental results with corresponding computational tools.

36 MATERIALS SCIENCE↗

Design Protocols and Analytical Strategies that Incorporate Structural Reliability Models

Ceramic matrix composites (CMC) and intermetallic materials (e.g., single crystal nickel aluminide) are high performance materials that exhibit attractive mechanical, thermal, and chemical properties. These materials are critically important in advancing certain performance aspects of gas turbine engines. From an aerospace engineers perspective the new generation of ceramic composites and intermetallics offers a significant potential for raising the thrust/weight ratio and reducing NO(sub x) emissions of gas turbine engines. These aspects have increased interest in utilizing these materials in the hot sections of turbine engines. However, as these materials evolve and their performance characteristics improve a persistent need exists for state-of-the-art analytical methods that predict the response of components fabricated from CMC and intermetallic material systems. This need provided the motivation for the technology developed under this research effort. Continuous ceramic fiber composites exhibit an increase in work of fracture, which allows for 'graceful' rather than catastrophic failure. When loaded in the fiber direction these composites retain substantial strength capacity beyond the initiation of transverse matrix cracking despite the fact that neither of its constituents would exhibit such behavior if tested alone. As additional load is applied beyond first matrix cracking, the matrix tends to break in a series of cracks bridged by the ceramic fibers. Any additional load is born increasingly by the fibers until the ultimate strength of the composite is reached. Thus modeling efforts supported under this research effort have focused on predicting this sort of behavior. For single crystal intermetallics the issues that motivated the technology development involved questions relating to material behavior and component design. Thus the research effort supported by this grant had to determine the statistical nature and source of fracture in a high strength, NiAl single crystal turbine blade material; map a simplistic future strength envelope of the material; develop a statistically based reliability computer algorithm; verify the reliability model and computer algorithm-, and model stator vanes for rig tests. Thus establishing design protocols that enable the engineer to analyze and predict the mechanical behavior of ceramic composites and intermetallics would mitigate the prototype (trial and error) approach currently used by the engineering community. The primary objective of the research effort supported by this short term grant is the continued creation of enabling technologies for the macro-analysis of components fabricated from ceramic composites and intermetallic material systems. The creation of enabling technologies aids in shortening the product development cycle of components fabricated from the new high technology materials.

Duffy, Stephen F.↗

Design Protocols and Analytical Strategies that Incorporate Structural Reliability Models

Ceramic matrix composites (CMC) and intermetallic materials (e.g., single crystal nickel aluminide) are high performance materials that exhibit attractive mechanical, thermal and chemical properties. These materials are critically important in advancing certain performance aspects of gas turbine engines. From an aerospace engineer's perspective the new generation of ceramic composites and intermetallics offers a significant potential for raising the thrust/weight ratio and reducing NO(x) emissions of gas turbine engines. These aspects have increased interest in utilizing these materials in the hot sections of turbine engines. However, as these materials evolve and their performance characteristics improve a persistent need exists for state-of-the-art analytical methods that predict the response of components fabricated from CMC and intermetallic material systems. This need provided the motivation for the technology developed under this research effort. Continuous ceramic fiber composites exhibit an increase in work of fracture, which allows for "graceful" rather than catastrophic failure. When loaded in the fiber direction, these composites retain substantial strength capacity beyond the initiation of transverse matrix cracking despite the fact that neither of its constituents would exhibit such behavior if tested alone. As additional load is applied beyond first matrix cracking, the matrix tends to break in a series of cracks bridged by the ceramic fibers. Any additional load is born increasingly by the fibers until the ultimate strength of the composite is reached. Thus modeling efforts supported under this research effort have focused on predicting this sort of behavior. For single crystal intermetallics the issues that motivated the technology development involved questions relating to material behavior and component design. Thus the research effort supported by this grant had to determine the statistical nature and source of fracture in a high strength, NiAl single crystal turbine blade material; map a simplistic failure strength envelope of the material; develop a statistically based reliability computer algorithm, verify the reliability model and computer algorithm, and model stator vanes for rig tests. Thus establishing design protocols that enable the engineer to analyze and predict the mechanical behavior of ceramic composites and intermetallics would mitigate the prototype (trial and error) approach currently used by the engineering community. The primary objective of the research effort supported by this short term grant is the continued creation of enabling technologies for the macroanalysis of components fabricated from ceramic composites and intermetallic material systems. The creation of enabling technologies aids in shortening the product development cycle of components fabricated from the new high technology materials.

Duffy, Stephen F.↗

Requirements for a network storage service

Sandia National Laboratories provides a high performance classified computer network as a core capability in support of its mission of nuclear weapons design and engineering, physical sciences research, and energy research and development. The network, locally known as the Internal Secure Network (ISN), comprises multiple distributed local area networks (LAN's) residing in New Mexico and California. The TCP/IP protocol suite is used for inter-node communications. Scientific workstations and mid-range computers, running UNIX-based operating systems, compose most LAN's. One LAN, operated by the Sandia Corporate Computing Computing Directorate, is a general purpose resource providing a supercomputer and a file server to the entire ISN. The current file server on the supercomputer LAN is an implementation of the Common File Server (CFS). Subsequent to the design of the ISN, Sandia reviewed its mass storage requirements and chose to enter into a competitive procurement to replace the existing file server with one more adaptable to a UNIX/TCP/IP environment. The requirements study for the network was the starting point for the requirements study for the new file server. The file server is called the Network Storage Service (NSS) and its requirements are described. An application or functional description of the NSS is given. The final section adds performance, capacity, and access constraints to the requirements.

Kelly, Suzanne M.↗

Interoperability through standardization: Electronic mail, and X Window systems

Since the introduction of computing machines, there has been continual advances in computer and communication technologies and approaching limits. The user interface has evolved from a row of switches, character based interface using teletype terminals and then video terminals, to present day graphical user interface. It is expected that next significant advances will come in the availability of services, such as electronic mail and directory services, as the standards for applications are developed and in the 'easy to use' interfaces, such as Graphical User Interface for example Window and X Window, which are being standardized. Various proprietary electronic mail (email) systems are in use within organizations at each center of NASA. Each system provides email services to users within an organization, however the support for email services across organizations and across centers exists at centers to a varying degree and is often easy to use. A recent NASA email initiative is intended 'to provide a simple way to send email across organizational boundaries without disruption of installed base.' The initiative calls for integration of existing organizational email systems through gateways connected by a message switch, supporting X.400 and SMTP protocols, to create a NASA wide email system and for implementation of NASA wide email directory services based on OSI standard X.500. A brief overview of MSFC efforts as a part of this initiative are described. Window based graphical user interfaces make computers easy to use. X window protocol has been developed at Massachusetts Institute of Technology in 1984/1985 to provide uniform window based interface in a distributed computing environment with heterogenous computers. It has since become a standard supported by a number of major manufacturers. Z Windows systems, terminals and workstations, and X Window applications are becoming available. However impact of its use in the Local Area Network environment on the network traffic are not well understood. It is expected that the use of X Windows systems will increase at MSFC especially for Unix based systems. An overview of X Window protocol is presented and its impact on the network traffic is examined. It is proposed that an analytical model of X Window systems in the network environment be developed and validated through the use of measurements to generate application and user profiles.

Amin, Ashok T.↗