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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 109 records · Page 6

Decomposition of ammonia on ZrB 2 (0001)

Zirconium diboride has been recently identified as a promising substrate for the growth of Group-III nitride semiconductors using reactive vapors that include ammonia as the nitrogen source. Adsorption energies and dissociation pathways of NH 3 on the (0001) surface of ZrB 2 were investigated using density functional theory calculations. Here, our results indicate that NH 3 readily adsorbs onto the ZrB 2 surface terminated with Zr and decomposes to atomic N and H with relatively small activation barriers. The resulting atomic species are found to be mobile with the computed diffusion barriers between 0.11 and 0.78 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Charge Movement and Structural Changes in the Gas-Phase Unfolding of Multimeric Protein Complexes Captured by Native Top-Down Mass Spectrometry

The extent to which noncovalent protein complexes retain native structure in the gas phase is highly dependent on experimental conditions. Energetic collisions with background gas can cause structural changes ranging from unfolding to subunit dissociation. Additionally, recent studies have highlighted the role of charge in such structural changes, but the mechanism is not completely understood. In this study, native top down (native TD) mass spectrometry was used to probe gas-phase structural changes of alcohol dehydrogenase (ADH, 4mer) under varying degrees of in-source activation. Changes in covalent backbone fragments produced by electron capture dissociation (ECD) or 193 nm ultraviolet photodissociation (UVPD) were correlated to structural changes of the ADH 4mer. ECD fragments indicated unfolding started at the N-terminus, and the charge states of UVPD fragments enabled monitoring of charge migration to the unfolded regions. Interestingly, UVPD fragments also indicated that the charge at the “unfolding” N-terminus of ADH decreased at high in-source activation energies after the initial increase. We proposed a possible “refolding-after-unfolding” mechanism, as further supported by monitoring hydrogen elimination from radical a-ions produced by UVPD at the N-terminus of ADH. However, “refolding-after-unfolding” with increasing in-source activation was not observed for charge-reduced ADH, which likely adopted compact structures that are resistant to both charge migration and unfolding. Combined, these results support a charge-directed unfolding mechanism for protein complexes. Overall, an experimental framework was outlined for utilizing native TD to generate structure-informative mass spectral signatures for protein complexes that complement other structure characterization techniques, such as ion mobility spectrometry and computational modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Diffusioosmotic flow reversals due to ion–ion electrostatic correlations

Existing theories of diffusioosmosis have neglected ion–ion electrostatic correlations, which are important in concentrated electrolytes. Here, we develop a mathematical model to numerically compute the diffusioosmotic mobilities of binary symmetric electrolytes across low to high concentrations in a charged parallel-plate channel. We use the modified Poisson equation to model the ion–ion electrostatic correlations and the Bikerman model to account for the finite size of ions. We report two key findings. First, ion–ion electrostatic correlations can cause a unique reversal in the direction of diffusioosmosis. Such a reversal is not captured by existing theories, occurs at ≈ 0.4 M for a monovalent electrolyte, and at a much lower concentration of ≈ 0.003 M for a divalent electrolyte in a channel with the same surface charge. This highlights that diffusioosmosis of a concentrated electrolyte can be qualitatively different from that of a dilute electrolyte, not just in its magnitude but also its direction. Second, we predict a separate diffusioosmotic flow reversal, which is not due to electrostatic correlations but the competition between the underlying chemiosmosis and electroosmosis. This reversal can be achieved by varying the magnitude of the channel surface charge without changing its sign. However, electrostatic correlations can radically change how this flow reversal depends on the channel surface charge and ion diffusivity between a concentrated and a dilute electrolyte. Furthermore, the mathematical model developed here can be used to design diffusioosmosis of dilute and concentrated electrolytes, which is central to applications such as species mixing and separation, enhanced oil recovery, and reverse electrodialysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

In Situ and Ex Situ NMR for Battery Research

A rechargeable battery stores readily convertible chemical energy to operate a variety of devices such as mobile phones, laptop computers, and electric automobiles, etc. A battery generally consists of four components, i.e., a cathode, an anode, a separator and electrolytes. The properties of these components jointly determine the safety, the lifetime, and the electrochemical performance, include but not limited to the power density and the charge, recharge time/rate associated with a battery system. Extensive amount of research is thus dedicated to understand the physical and chemical properties associated with each of the four components aimed at developing new generations of battery systems with greatly enhanced safety and electrochemical performance while at significantly reduced cost for large scale applications. Advanced characterization tools are prerequisite to fundamentally understand battery materials. Considering that some of the key electrochemical processes can only exist under in situ conditions, thus, can only be captured under a working battery conditions when electric wires are attached and current and voltage applied, in situ detection is critical. NMR, a non-invasive and atomic specific tool, is capable of detecting all phases, including crystalline, amorphous, liquid and gaseous phases simultaneously and is ideal for in situ detection on a working battery system. Ex situ NMR on the other hand can provide more detailed molecular or structural information on stable species with better spectral resolution and sensitivity. The combination of in situ and ex situ NMR, thus, offers a powerful tool for investigating the detailed electrochemistry in batteries.

Energy storage, batteries, multi nuclear NMR, 7Li,↗

First-principles ionized-impurity scattering and charge transport in doped materials

Scattering of carriers with ionized impurities governs charge transport in doped semiconductors. However, electron interactions with ionized impurities cannot be fully described with quantitative first-principles calculations, so their understanding relies primarily on simplified models. Here we show an ab initio approach to compute the interactions between electrons and ionized impurities or other charged defects. It includes the short- and long-range electron-defect (e-d) interactions on equal footing and allows for efficient interpolation of the e-d matrix elements. Here we combine the e-d and electron-phonon interactions in the Boltzmann transport equation to compute the carrier mobilities in doped silicon over a wide range of temperature and doping concentrations, seamlessly spanning the defect- and phonon-limited transport regimes. The individual contributions of the defect- and phonon-scattering mechanisms to the carrier relaxation times and mean-free paths are analyzed. Our method provides a powerful tool to study electronic interactions in doped materials. It broadens the scope of first-principles transport calculations, enabling studies of a wide range of doped semiconductors and oxides with application to electronics, energy, and quantum technologies.

36 MATERIALS SCIENCE↗

Identifying Genomic Islands with Deep Neural Networks

Background Horizontal gene transfer is the main source of adaptability for bacteria, through which genes are obtained from different sources including bacteria, archaea, viruses, and eukaryotes. This process promotes the rapid spread of genetic information across lineages, typically in the form of clusters of genes referred to as genomic islands (GIs). Different types of GIs exist, and are often classified by the content of their cargo genes or their means of integration and mobility. While various computational methods have been devised to detect different types of GIs, no single method is capable of detecting all types. Results We propose a method, which we call Shutter Island, that uses a deep learning model (Inception V3, widely used in computer vision) to detect genomic islands. The intrinsic value of deep learning methods lies in their ability to generalize. Via a technique called transfer learning, the model is pre-trained on a large generic dataset and then re-trained on images that we generate to represent genomic fragments. We demonstrate that this image-based approach generalizes better than the existing tools. Conclusions We used a deep neural network and an image-based approach to detect the most out of the correct GI predictions made by other tools, in addition to making novel GI predictions. The fact that the deep neural network was re-trained on only a limited number of GI datasets and then successfully generalized indicates that this approach could be applied to other problems in the field where data is still lacking or hard to curate.

Computer Vision↗

Lidar remote measurements of Space Shuttle ground cloud emissions

The application of lidar remote sensing techniques to the measurement of spacecraft-booster-exhaust-cloud parameters is illustrated, using data obtained from the launch of STS-3. Mie-scatter measurements of plume and cloud particulates were made by a mobile unit with computer controlled elevation and azimuth coverage. Scattergraphs of typical STS-3 lidar data are presented and discussed. The potential use of DIAL techniques to measure the concentrations of HCl, N2H4, and NO2 is evaluated in terms of EPA overall-standard-deviation guidelines. It is shown that currently operational lidar systems can be modified to determine contamination or air pollution by these molecular species resulting from spacecraft launches.

Caputo, B.↗

SAVA 3: A testbed for integration and control of visual processes

The development of an experimental test-bed to investigate the integration and control of perception in a continuously operating vision system is described. The test-bed integrates a 12 axis robotic stereo camera head mounted on a mobile robot, dedicated computer boards for real-time image acquisition and processing, and a distributed system for image description. The architecture was designed to: (1) be continuously operating, (2) integrate software contributions from geographically dispersed laboratories, (3) integrate description of the environment with 2D measurements, 3D models, and recognition of objects, (4) capable of supporting diverse experiments in gaze control, visual servoing, navigation, and object surveillance, and (5) dynamically reconfiguarable.

Crowley, James L.↗

Making Wireless Networks Secure for NASA Mission Critical Applications using Virtual Private Network (VPN) Technology

With so many security issues involved with wireless networks, the technology has not been fully utilized in the area of mission critical applications. These applications would include the areas of telemetry, commanding, voice and video. Wireless networking would allow payload operators the mobility to take computers outside of the control room to their offices and anywhere else in the facility that the wireless network was extended. But the risk is too great of having someone sit just inside of your wireless network coverage and intercept enough of your network traffic to steal proprietary data from a payload experiment or worse yet hack back into your system and do even greater harm by issuing harmful commands. Wired Equivalent Privacy (WEP) is improving but has a ways to go before it can be trusted to protect mission critical data. Today s hackers are becoming more aggressive and innovative, and in order to take advantage of the benefits that wireless networking offer, appropriate security measures need to be in place that will thwart hackers. The Virtual Private Network (VPN) offers a solution to the security problems that have kept wireless networks from being used for mission critical applications. VPN provides a level of encryption that will ensure that data is protected while it is being transmitted over a wireless local area network (IAN). The VPN allows a user to authenticate to the site that the user needs to access. Once this authentication has taken place the network traffic between that site and the user is encapsulated in VPN packets with the Triple Data Encryption Standard (3DES). 3DES is an encryption standard that uses a single secret key to encrypt and decrypt data. The length of the encryption key is 168 bits as opposed to its predecessor DES that has a 56-bit encryption key. Even though 3DES is the common encryption standard for today, the Advance Encryption Standard (AES), which provides even better encryption at a lower cycle cost is growing acceptance. The user computer running the VPN client and the. target site that is running the . VPN firewall exchange this encryption key and therefore are the only ones that are able to decipher the data. The level of encryption offered by the VPN is making it possible for wireless networks to pass the strict security policies that have kept them from being used in the past. Now people will be able to benefit from the many advantages that wireless networking has to offer in the area of mission critical applications.

Nichols, Kelvin F.↗

Making Wireless Networks Secure for NASA Mission Critical Applications Using Virtual Private Network (VPN) Technology

With so many security issues involved with wireless networks, the technology has not been fully utilized in the area of mission critical applications. These applications would include the areas of telemetry, commanding, voice and video. Wireless networking would allow payload operators the mobility to take computers outside of the control room to their off ices and anywhere else in the facility that the wireless network was extended. But the risk is too great of having someone sit just inside of your wireless network coverage and intercept enough of your network traffic to steal proprietary data from a payload experiment or worse yet hack back into your system and do even greater harm by issuing harmful commands. Wired Equivalent Privacy (WEP) is improving but has a ways to go before it can be trusted to protect mission critical data. Today s hackers are becoming more aggressive and innovative, and in order to take advantage of the benefits that wireless networking offer, appropriate security measures need to be in place that will thwart hackers. The Virtual Private Network (VPN) offers a solution to the security problems that have kept wireless networks from being used for mission critical applications. VPN provides a level of encryption that will ensure that data is protected while it is being transmitted over a wireless local area network (LAN). The VPN allows a user to authenticate to the site that the user needs to access. Once this authentication has taken place the network traffic between that site and the user is encapsulated in VPN packets with the Triple Data Encryption Standard (3DES). 3DES is an encryption standard that uses a single secret key to encrypt and decrypt data. The length of the encryption key is 168 bits as opposed to its predecessor DES that has a 56-bit encryption key. Even though 3DES is the common encryption standard for today, the Advance Encryption Standard (AES), which provides even better encryption at a lower cycle cost is growing acceptance. The user computer running the VPN client and the target site that is running the VPN firewall exchange this encryption key and therefore are the only ones that are able to decipher the data. The level of encryption offered by the VPN is making it possible for wireless networks to pass the strict security policies that have kept them from being used in the past. Now people will be able to benefit from the many advantages that wireless networking has to offer in the area of mission critical applications.

Nichols, Kelvin F.↗

Adaptive Bio-Inspired Wireless Network Routing for Planetary Surface Exploration

Wireless mobile networks suffer connectivity loss when used in a terrain that has hills, and valleys when line of sight is interrupted or range is exceeded. To resolve this problem and achieve acceptable network performance, we have designed an adaptive, configurable, hybrid system to automatically route network packets along the best path between multiple geographically dispersed modules. This is very useful in planetary surface exploration, especially for ad-hoc mobile networks, where computational devices take an active part in creating a network infrastructure, and can actually be used to route data dynamically and even store data for later transmission between networks. Using inspiration from biological systems, this research proposes to use ant trail algorithms with multi-layered information maps (topographic maps, RF coverage maps) to determine the best route through ad-hoc network at real time. The determination of best route is a complex one, and requires research into the appropriate metrics, best method to identify the best path, optimizing traffic capacity, network performance, reliability, processing capabilities and cost. Real ants are capable of finding the shortest path from their nest to a food source without visual sensing through the use of pheromones. They are also able to adapt to changes in the environment using subtle clues. To use ant trail algorithms, we need to define the probability function. The artificial ant is, in this case, a software agent that moves from node to node on a network graph. The function to calculate the fitness (evaluate the better path) includes: length of the network edge, the coverage index, topology graph index, and pheromone trail left behind by other ant agents. Each agent modifies the environment in two different ways: 1) Local trail updating: As the ant moves between nodes it updates the amount of pheromone on the edge; and 2) Global trail updating: When all ants have completed a tour the ant that found the shortest route updates the edges in its path.

Alena, Richard I.↗

Wearable Environmental and Physiological Sensing Unit

The wearable environmental and physiological sensing unit (WEPS) is a prototype of systems to be worn by emergency workers (e.g., firefighters and members of hazardous-material response teams) to increase their level of safety. The WEPS includes sensors that measure a few key physiological and environmental parameters, a microcontroller unit that processes the digitized outputs of the sensors, and a radio transmitter that sends the processed sensor signals to a computer in a mobile command center for monitoring by a supervisor. The monitored parameters serve as real-time indications of the wearer s physical condition and level of activity, and of the degree and type of danger posed by the wearer s environment. The supervisor could use these indications to determine, for example, whether the wearer should withdraw in the face of an increasing hazard or whether the wearer should be rescued.

Spremo, Stevan↗

System and method for passive assay of holdup deposits in nuclear piping

Disclosed herein are a method, apparatus, and software for passive, non-destructive assay of holdup deposits in nuclear piping by in-pipe apparatus. A detector deployed within a pipe is collimated to observe radiation impinging radially inward from decay of deposits that lie on the pipe wall. A radiation detector is centered in the pipe and collimated by a pair of coaxial shielding discs disposed equidistant from the detector. This arrangement causes radiation from a truncated cylinder of pipe deposit within a field of regard to impinge on the detector, while precluding radiation emanating from pipe walls beyond the field of regard from reaching the detector. Hence, observations are unique to a known cylindrical length of pipe. The detector assembly is translated through pipes by an autonomous mobile robotic apparatus. Computer software controls the robotic apparatus, logs data, and post-processes to assay deposits.

Whittaker, William Lawrence↗

Methods of determining complete sensor requirements for autonomous mobility

A method of determining complete sensor requirements for autonomous mobility of an autonomous system includes computing a time variation of each behavior of a set of behaviors of the autonomous system, determining mobility sensitivity to each behavior of the autonomous system, and computing a change in mobility based upon the mobility sensitivity to each behavior and the time variation of each behavior. The method further includes determining the complete sensor requirements of the autonomous system through analysis of the relative magnitude of the change in mobility, the mobility sensitivity to each behavior, and the time variation of each behavior, wherein the relative magnitude of the change in mobility, the mobility sensitivity to each behavior, and the time variation of each behavior are characteristic of the stability of the autonomous system.

Curtis, Steven A.↗

Optimization of the computational load of a hypercube supercomputer onboard a mobile robot

A combinatorial optimization methodology is developed, which enables the efficient use of hypercube multiprocessors onboard mobile intelligent robots dedicated to time-critical missions. The methodology is implemented in terms of large-scale concurrent algorithms based either on fast simulated annealing, or on nonlinear asynchronous neural networks. In particular, analytic expressions are given for the effect of single-neuron perturbations on the systems' configuration energy. Compact neuromorphic data structures are used to model effects such as precedence constraints, processor idling times, and task-schedule overlaps. Results for a typical robot-dynamics benchmark are presented.

Barhen, Jacob↗

A Scalable Multi-Modal Framework for High-Fidelity Distributed Human Mobility Simulations

The development of data-driven models for human mobility in urban settings requires access to substantial and diverse real-world data. However, existing historical data often presents challenges such as limited volume, variety, and veracity, as well as missing data and privacy preservation concerns. Also, urban mobility modeling is inherently time-variant, complex, and multi-modal, encompassing everything from individual walking and running to private road travel and large-scale public transportation. These challenges call for innovative solutions to overcome data limitations and compute needs to model mobility behaviors accurately. To address these challenges, we propose a distributed, co-simulation-based architecture DURMOSim that integrates real-world data with scalable, high-fidelity simulations, demonstrating distributed co-simulation feasibility with existing mobility models. DURMOSim underpins a modular integration that would enable using any available mobility simulators for greater extensibility and scalability in performing various urban scenarios. In this paper, we present the design, implementation, and performance evaluation of DURMOSim, highlighting its capability to model population-scale mobility patterns. Our initial results show its ability to dynamically synchronize multiple simulation models at runtime with negligible computational overhead. We believe DURMOSim could be a robust tool for advancing urban mobility research and intelligent transportation systems.

Yoginath, Srikanth [ORNL] (ORCID:0000000184236050)↗

HumoNet: A Framework for Realistic Modeling and Simulation of Human Mobility Network

Understanding, analyzing, and predicting human mobility and dynamics are valuable to solving pressing problems, developing effective plans, and prescribing timely remedies. As a computational approach, realistic human mobility simulations allow us to understand, analyze, and predict complex systems, including human societies. Accurate simulations rely on (1) the model that captures interactions and behaviors of myriad entities in our society and (2) the mapping of model instances to real-world entities. Taking this into account, this paper introduces the Human Mobility Network simulation framework (HumoNet), an integrated patterns of life (POL) simulation framework that leverages real-world data layers including transportation networks, points of interest, populations, popularity, and human trajectories. HumoNet is a data informed model in which agents are equipped with activities, locomotion, and planning capabilities. To simulate realistic kinematic maneuvers of individuals in transportation networks, HumoNet harnesses a microscopic traffic simulator that provides interaction among vehicles and traffic objects. In this paper, we describe the framework, outline our methodologies, and discuss the data processing and challenges of each data layer. Through experiments, we demonstrate that our simulations capture key features of human mobility by comparing them to the literature and real data using standard measures of human mobility (i.e., the radius of gyration, number of locations visited, level of exploration) and metrics scoring (i.e., Jensen-Shannon divergence). We envision that the synthetic data produced by HumoNet will serve as a benchmark for analyzing epidemics, deploying EV charging networks, and validating AI/ML tasks such as location prediction.

Kim, Joon-Seok↗

Advanced Shuttle Strategies for Parallel QCCD Architectures

Trapped ions (TIs) are at the forefront of quantum computing implementation, offering unparalleled coherence, fidelity, and connectivity. However, the scalability of TI systems is hampered by the limited capacity of individual ion traps, necessitating intricate ion shuttling for advanced computational tasks. The quantum charge-coupled device (QCCD) framework has emerged as a promising solution, facilitating ion mobility for universal quantum computation. Current QCCD architectures predominantly feature a linear topology, which is increasingly recognized as inefficient for complex quantum operations. Anticipating the shift toward more efficacious designs, this article introduces an innovative quantum scheduling strategy optimized for parallel QCCD topologies. Our strategy proposes a probabilistic formula for ion movement, alongside ingenious methods for local layer generation and layer compression, yielding a significant reduction in ion shuttle times. Through simulations, we demonstrate that our strategy not only substantially outstrips the linear model but also exhibits better performance over other parallel strategies that employ greedy algorithms. This is achieved through our nuanced resolution of complexities, such as traffic blocks and trap capacity limitations. The consequent reduction in shuttle operations leads to lower energy consumption and an enhancement in the quantum computer's fidelity, ultimately accelerating program execution times.

43 PARTICLE ACCELERATORS↗