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At least 631 records · Page 35

High-Fidelity Computational Aerodynamics of the Elytron 4S UAV

High-fidelity Computational Fluid Dynamics (CFD) have been carried out for the Elytron 4S Unmanned Aerial Vehicle (UAV), also known as the converticopter "proto12". It is the scaled wind tunnel model of the Elytron 4S, an Urban Air Mobility (UAM) concept, a tilt-wing, box-wing rotorcraft capable of Vertical Take-Off and Landing (VTOL). The three-dimensional unsteady Navier-Stokes equations are solved on overset grids employing high-order accurate schemes, dual-time stepping, and a hybrid turbulence model using NASA's CFD code OVERFLOW. The Elytron 4S UAV has been simulated in airplane mode and in helicopter mode.

High-Fidelity↗

A Landsat-Based Assessment of Mobile Bay Land Use and Land Cover Change from 1974 to 2008

The Mobile Bay region has experienced noteworthy land use and land cover (LULC) change in the latter half of the 20th century. Accompanying this change has been urban expansion and a reduction of rural land uses. Much of this LULC change has reportedly occurred since the landfall of Hurricane Frederic in 1979. The Mobile Bay region provides great economic and ecologic benefits to the Nation, including important coastal habitat for a broad diversity of fisheries and wildlife. Regional urbanization threatens the estuary s water quality and aquatic-habitat dependent biota, including commercial fisheries and avian wildlife. Coastal conservation and urban land use planners require additional information on historical LULC change to support coastal habitat restoration and resiliency management efforts. This presentation discusses results of a Gulf of Mexico Application Pilot project that was conducted in 2008 to quantify and assess LULC change from 1974 to 2008. This project was led by NASA Stennis Space Center and involved multiple Gulf of Mexico Alliance (GOMA) partners, including the Mobile Bay National Estuary Program (NEP), the U.S. Army Corps of Engineers, the National Oceanic and Atmospheric Administration s (NOAA s) National Coastal Data Development Center (NCDDC), and the NOAA Coastal Services Center. Nine Landsat images were employed to compute LULC products because of their availability and suitability for the application. The project also used Landsat-based national LULC products, including coastal LULC products from NOAA s Coastal Change & Analysis Program (C-CAP), available at 5-year intervals since 1995. Our study was initiated in part because C-CAP LULC products were not available to assess the region s urbanization prior to 1995 and subsequent to post Hurricane Katrina in 2006. This project assessed LULC change across the 34-year time frame and at decadal and middecadal scales. The study area included the majority of Mobile and Baldwin counties that encompass Mobile Bay. In doing so, each date of Landsat data was classified using an end-user defined modified Anderson level 1 classification scheme. LULC classifications were refined using a decision rule approach in conjunction with available C-CAP products. Individual dates of LULC classifications were validated by image interpretation of stratified random locations on raw Landsat color composite imagery in combination with higher resolution remote sensing and in-situ reference data. The results indicate that during the 34-year study period, urban areas increased from 96,688 to 150,227 acres, representing a 55.37% increase, or 1.63% per annum. Most of the identified urban expansion results from conversion of rural forest and agriculture to urban cover types. Final LULC mapping and metadata products were produced for the entire study area as well as watersheds of concern within the study area. Final project products, including LULC trend information, were incorporated into the Mobile Bay NEP State of the Bay report. Products and metadata were transferred to NOAA NCDDC to allow free online accessibility and use by GOMA partners and by the public.

Spruce, Joseph↗

Pore-scale CFD simulations of clay mobilization in natural porous media due to fresh water injection

The present work investigates mechanisms of permeability impairment as a result of low-salinity fluid injection into brine-saturated porous media containing dispersible clays. Here, we present a computational fluid dynamics model at the pore-scale to simulate detachment, migration and straining of fine particles in porous media. The model uses an immersed boundary method to simulate the motion of clay fines in a fluid. In addition to the hydrodynamic forces, we model the Derjaguin-Landau-Verwey-Overbeek forces (DLVO) between clay fines and grains. Our simulations show the impact of the injected fluid's salinity and velocity on the concentration of clay fines retained on the grain surface. We see clay particles dislodging from the grain surface in clusters of up to 12 particles. Our simulation results also demonstrate clogging of narrow pore spaces by the detached particles from the grain surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Managing Data From Signal-Propagation Experiments

Computer programs generate characteristic plots from amplitudes and phases. Software system enables minicomputer to process data on amplitudes and phases of signals received during experiments in ground-mobile/satellite radio propagation. Takes advantage of file-handling capabilities of UNIX operating system and C programming language. Interacts with user, under whose guidance programs in FORTRAN language generate plots of spectra or other curves of types commonly used to characterize signals. FORTRAN programs used to process file-handling outputs into any of several useful forms.

Kantak, A. V.↗

Lighting Condition Analysis for Mars Moon Phobos

A manned mission to Phobos may be an important precursor and catalyst for the human exploration of Mars, as it will fully demonstrate the technologies for a successful Mars mission. A comprehensive understanding of Phobos' environment such as lighting condition and gravitational acceleration are essential to the mission success. The lighting condition is one of many critical factors for landing zone selection, vehicle power subsystem design, and surface mobility vehicle path planning. Due to the orbital characteristic of Phobos, the lighting condition will change dramatically from one Martian season to another. This study uses high fidelity computer simulation to investigate the lighting conditions, specifically the solar radiation flux over the surface, on Phobos. Ephemeris data from the Jet Propulsion Laboratory (JPL) DE405 model was used to model the state of the Sun, the Earth, and Mars. An occultation model was developed to simulate Phobos' self-shadowing and its solar eclipses by Mars. The propagated Phobos' state was compared with data from JPL's Horizon system to ensure the accuracy of the result. Results for Phobos lighting condition over one Martian year are presented in this paper, which include length of solar eclipse, average solar radiation intensity, surface exposure time, total maximum solar energy, and total surface solar energy (constrained by incident angle). The results show that Phobos' solar eclipse time changes throughout the Martian year with the maximum eclipse time occurring during the Martian spring and fall equinox and no solar eclipse during the Martian summer and winter solstice. Solar radiation intensity is close to minimum at the summer solstice and close to maximum at the winter solstice. Total surface exposure time is longer near the north pole and around the anti- Mars point. Total maximum solar energy is larger around the anti-Mars point. Total surface solar energy is higher around the anti-Mars point near the equator. The results from this study and others like it will be important in determining landing site selection, vehicle system design and mission operations for the human exploration of Phobos and subsequently Mars.

Li, Zu Qun↗

Wake Vortex Effects Between Urban Air Mobility Aircraft

This study models the wake-induced downwash of an Urban Air Mobility (UAM) aircraft and the wake’s effects on a trailing aircraft’s dynamic stability when intersecting the wake trail. The Proctor wake vortex model is used to compute the wake-induced downwash over a 0.8 × 0.8 nautical mile flight area. The model is complemented by core radius growth, Proctor single phase wake decay, wake propagation, and Lamb wake aging. The wake data is then stored and loaded to the trailing aircraft as an atmospheric condition to affect the dynamics. Preliminary simulations include modeling the downwash from multiple UAM aircraft over the flight area and determining the normalized wake reduction at the ICAO 5 nautical mile separation criteria for a LIGHT aircraft trailing a MEDIUM aircraft.

Wake Vortex↗

Implications of stop-and-go traffic on training learning-based car-following control

Learning-based car-following control (LCC) of connected and autonomous vehicles (CAVs) is gaining significant attention with the advancement of computing power and data accessibility. While the flexibility and large model capacity of model-free architecture enable LCC to potentially outperform the model-based car-following (CF) model in improving traffic efficiency and mitigating congestion, the generalizability of LCC for traffic conditions different from the training environment/dataset is not well-understood. Herein, this study seeks to explore the impact of stop-and-go traffic in the training dataset on the generalizability of LCC. It uses the characteristics of lead vehicle trajectories to describe stop-and-go traffic, and links the theory of identifiability (i.e., obtaining a unique parameter estimation result using sensor measurements) to the generalizability of behavior cloning (BC) and policy-based deep reinforcement learning (DRL). Correspondingly, the study shows theoretically that: (i) stop-and-go traffic can enable the property of identifiability and enhance the control performance of BC-based LCC in different traffic conditions; (ii) stop-and-go traffic is not necessary for DRL-based LCC to generalize to different traffic conditions; (iii) DRL-based LCC trained with only constant-speed lead vehicle trajectories (not sufficient to ensure identifiability) can be generalized to different traffic conditions; and (iv) stop-and-go traffic increases variance in the training dataset, which improves the convergence of parameter estimation while negatively impacting the convergence of DRL to the optimal control policy. Numerical experiments validate the above findings, illustrating that BC-based LCC entails comprehensive training datasets for generalizing to different traffic conditions, while DRL-based LCC can achieve generalization with simple free-flow traffic training environments. This further suggests DRL as a more promising and cost-effective LCC approach to reduce operational costs, mitigate traffic congestion, and enhance safety and mobility, which can accelerate the deployment and acceptance of CAVs.

33 ADVANCED PROPULSION SYSTEMS↗

Quantum Technologies for UAS (QTech)

Harness the power of quantum technologies to assure the availability of UAS communications against disruptions. Make use of quantum computing (e.g. quantum optimization) and quantum communication (e.g. quantum key distribution) to address the availability cybersecurity challenge. Our approach is three-fold: (1) Utilize quantum optimization algorithms to design robust network with routing redundancy that can respond adaptively to dynamically changing real-time environment and disruptions, (2) Utilize quantum optimization algorithms resource allocation for detection, localization, and tracking of mobile communication disruption agents, (3) Utilize quantum key distribution (QKD) to execute secure key sharing in high data rate optical communication and/or anti-jamming protocols for secure RF communication.

Quantum Computing↗

The CanBikeCO Mini Pilot: Preliminary Results and Lessons Learned

In fall 2020, the Colorado Energy Office, as part of the State of Colorado’s “Can Do Colorado” initiative, initiated a project aimed at encouraging energy-efficient transportation during the COVID-19 pandemic. The initial mini-pilot provided e-bikes to 13 low-income households under an individual ownership model. This report assesses the impact of providing this additional mobility option on the travel behavior of participants. It also outlines the lessons learned from deploying a continuous monitoring platform to track the travel behavior. These lessons will influence the evaluation component for the full pilot, which will cover multiple geographic regions, starting in summer 2021, and run for 2 years. The continuous data collection was enabled by a customized version of the open-source e-mission platform, called CanBikeCO, configured with a behavioral gamification feature. The Colorado Energy Office used this system to collect a unique data set consisting of 3 months of partially automated travel diaries, combining sensed and surveyed data and linked with demographic information, from 12 participants. The data collection process worked well overall: users generally liked the app, appreciated the game, and did not complain about battery life. The long tracking period introduced behavioral challenges in user engagement, which we plan to address using repeated patterns and automated status checks for the full pilot. The analysis results, based on the subset of trips with user-reported labels (68%), indicate that the e-bike was the dominant commute mode share (31%), in sharp contrast to the census bicycle commute mode share (<1%). E-bike trips primarily replaced single-occupancy vehicle (SOV) trips (28%), followed closely by walking (24%) and regular bike (20%). The nonmotorized mode replacement corresponds to lower travel time and increased productivity enabled by the program. The emissions impact analysis of the program, computed using trip-level energy intensity factors, indicates savings of 1,367 lbs. of CO 2 . Although the results are strongly positive, the narrow demographic profile of study participants, their limited mobility alternatives, and nonuniform labeling indicate caution in broader interpretation. These preliminary results do suggest that such programs, supported by real-time education and support from program managers, can simultaneously meet equity and sustainability goals. The planned full pilot, addressing the data collection challenges and broadening the geographic scope, will provide additional insights into the generality of this approach.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Algorithms and file structures to enhance software workflows for ion mobility mass spectrometry (IM-MS): CRADA 410 (Final Report)

This document is the final report for CRADA 410 (Project No. 72496). The purpose of this project was supporting customizations of algorithms and raw data file structures to enhance software workflows for liquid chromatography (LC), mass spectrometry (MS) and ion mobility mass spectrometry (IM-MS)-based metabolite characterization. PNNL worked with Agilent to evaluate and improve the integration of ion mobility into existing MS data analysis methods of Agilent software tools. The project augmented PNNL’s capabilities to analyze complex omics samples. These capabilities are directly beneficial to DOE and PNNL efforts to characterize and analyze compounds in microbial and plant communities. The project assisted Agilent in further developing improved instrument-software solutions combining ion mobility with mass spectrometry for widespread applications in life sciences and other fields.

97 MATHEMATICS AND COMPUTING↗

Infrared intensities and charge mobility in hydrogen bonded complexes

The analytical model for the study of charge mobility in the molecules presented by Galimberti et al.[J. Chem. Phys. 138, 164115 (2013)] is applied to hydrogen bonded planar dimers. Atomic charges and charge fluxes are obtained from density functional theory computed atomic polar tensors and related first derivatives, thus providing an interpretation of the IR intensity enhancement of the X–H stretching band observed upon aggregation. Our results show that both principal and non-principal charge fluxes have an important role for the rationalization of the spectral behavior; moreover, they demonstrate that the modulation of the charge distribution during vibrational motions of the –XH⋯Y– fragment is not localized exclusively on the atoms directly involved in hydrogen bonding. With these premises we made some correlations between IR intensities, interaction energies, and charge fluxes. The model was tested on small dimers and subsequently to the bigger one cytosine-guanine. Thus, the model can be applied to complex systems.

36 MATERIALS SCIENCE↗

Refining PeakDecoder Version 2

Novel computational tools for processing multidimensional mass spectrometry (MS) data are necessary to enable deeper and automated detection and quantification of metabolites in complex backgrounds. Multidimensional MS data includes measurements from liquid chromatography (LC) and ion mobility spectrometry (IM) separations, and precursor and fragment ion spectra collected in data-independent acquisition (DIA) mode. PeakDecoder is an artificial intelligence (AI)-based software that enables automated interpretation of this kind of data to identify and quantify individual metabolites in complex mixtures. The goal of this project was to improve and re-implement PeakDecoder in a better suited programming language to enable its commercialization.

97 MATHEMATICS AND COMPUTING↗

Trellis coding techniques for mobile communications

A criterion for designing optimum trellis codes to be used over fading channels is given. A technique is shown for reducing certain multiple trellis codes, optimally designed for the fading channel, to conventional (i.e., multiplicity one) trellis codes. The computational cutoff rate R0 is evaluated for MPSK transmitted over fading channels. Examples of trellis codes optimally designed for the Rayleigh fading channel are given and compared with respect to R0. Two types of modulation/demodulation techniques are considered, namely coherent (using pilot tone-aided carrier recovery) and differentially coherent with Doppler frequency correction. Simulation results are given for end-to-end performance of two trellis-coded systems.

Divsalar, D.↗

Trajectory Planning and Online Performance Model Estimation for Advanced Air Mobility

We propose a framework for adaptive guidance based on optimal control and estimation using closed-loop performance models. In the proposed approach, parameters of a reduced-order performance model are estimated in real time so that trajectories and guidance commands are replanned with more accurate knowledge of the system's response and performance capabilities. To apply this methodology to flight control systems, we introduce a simple yet expressive performance model modified from a reference linear design model. The proposed framework is applied to guidance of a simulated Advanced Air Mobility class concept aircraft experiencing control effector failures. We demonstrate that, by optimizing performance model parameters in real time, guidance commands can be intelligently adjusted to recover system stability and the performance of a full-order vehicle model, even in the event of effector failures. Furthermore, the reduced-order performance model requires a fraction of the computational cost of the full-order model, facilitating real-time use of adaptive, optimal guidance.

Differential dynamic programming↗

Trajectory Planning and Online Performance Model Estimation for Advanced Air Mobility

We propose a framework for adaptive guidance based on optimal control and estimation using closed-loop performance models. In the proposed approach, parameters of a reduced-order performance model are estimated in real time so that trajectories and guidance commands are replanned with more accurate knowledge of the system's response and performance capabilities. To apply this methodology to flight control systems, we introduce a simple yet expressive performance model modified from a reference linear design model. The proposed framework is applied to guidance of a simulated Advanced Air Mobility class concept aircraft experiencing control effector failures. We demonstrate that, by optimizing performance model parameters in real time, guidance commands can be intelligently adjusted to recover system stability and the performance of a full-order vehicle model, even in the event of effector failures. Furthermore, the reduced-order performance model requires a fraction of the computational cost of the full-order model, facilitating real-time use of adaptive, optimal guidance.

Differential dynamic programming↗

The amorphization of 3C-SiC irradiated at moderately elevated temperatures as revealed by X-ray diffraction

Mechanisms of radiation damage buildup in 3C-SiC remain poorly understood. Here, we use X-ray diffraction in combination with numerical simulations to study depth profiles of radiation-produced strain and lattice damage in 3C-SiC bombarded in the temperature range of 25–200 °C with 500 keV Ar ions. Results reveal increased defect recombination with increasing temperature, with a critical amorphization fluence increasing from 0.17 to 0.44 displacements per atom. The amorphization process is found to be correlated with the evolution of lattice strain. We find that, at fluences corresponding to the onset of amorphization, lattice strain is ~2% and is independent of temperature. With continuing bombardment above the onset of amorphization, the strain in the crystal bulk increases and reaches a saturation value that decreases from 7% to 5% with increasing temperature. Based on strain profiles, we compute depth profiles of the effective concentration of point defect clusters in the crystalline phase. Bombardment at higher temperatures results in lower maximum defect concentrations pointing to enhanced defect mobility.

36 MATERIALS SCIENCE↗

Investigating the malleability of RNA aptamers

Aptamers are short, single-stranded nucleic acids with structures that frequently change upon ligand binding and are sensitive to the ionic environment. To achieve facile application of aptamers in controlling cellular activities, a better understanding is needed of aptamer ligand binding parameters, structures, intramolecular mobilities and how these structures adapt to different ionic environments with consequent effects on their ligand binding characteristics.The paper discusses the integration of biochemical analysis with NMR spectroscopy and computational modeling to explore the relation between ligand binding and structural malleability of some well-studied aptamers. Several methods for determining aptamer binding affinity and specificity are discussed, including isothermal titration calorimetry, steady state fluorescence of 2-aminopurine substituted aptamers, and dye displacement assays. Also considered are aspects of molecular dynamics simulations specific to aptamers including adding ions and simulating aptamer structure in the absence of ligand when NMR spectroscopy or X-ray crystallography structures of the unoccupied aptamer are not available. We focus specifically on RNA aptamers that bind small molecule ligands as would be applied in sensors or integrated into riboswitches such as to measure the products of metabolic activity.

Affinity measurement↗

First-principles simulations of 2-D semiconductor devices: Mobility, I-V characteristics, and contact resistance

We report in this paper ab-initio quantum transport simulations of different types of single-layer 2-D semiconductors: transition metal and group IV dichalcogenides in the 2H or 1T phase as well as black phosphorus. The electron and hole phonon-limited mobilities of eight selected 2-D crystals are first analyzed before using these materials as n- or p-type channels of ultra-scaled single-gate transistors, computing their I-V characteristics in the presence of electron-phonon scattering, and comparing them to each other. Finally, the properties of metal-MoS 2 contacts are investigated. It is revealed that the current tends to flow at the edge of the metal layer before entering the semiconductor, thus limiting the injection efficiency.

Luisier, M.↗