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At least 253 records · Page 14

Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties

CNDOL is an a priori, approximate Fockian for molecular wave functions. In this study, we employ several modes of singly excited configuration interaction (CIS) to model molecular excitation properties by using four combinations of the one electron operator terms. Those options are compared to the experimental and theoretical data for a carefully selected set of molecules. The resulting excitons are represented by CIS wave functions that encompass all valence electrons in the system for each excited state energy. The Coulomb–exchange term associated to the calculated excitation energies is rationalized to evaluate theoretical exciton binding energies. This property is shown to be useful for discriminating the charge donation ability of molecular and supermolecular systems. Multielectronic 3D maps of exciton formal charges are showcased, demonstrating the applicability of these approximate wave functions for modeling properties of large molecules and clusters at nanoscales. This modeling proves useful in designing molecular photovoltaic devices. Our methodology holds potential applications in systematic evaluations of such systems and the development of fundamental artificial intelligence databases for predicting related properties.

Chemistry↗

A Case Study on Pathogen Transport, Deposition, Evaporation and Transmission: Linking High-Fidelity Computational Fluid Dynamics Simulations to Probability of Infection

A high-fidelity, low-Mach computational fluid dynamics simulation tool that includes evaporating droplets and variable-density turbulent flow coupling is well-suited to ascertain transmission probability and supports risk mitigation methods development for airborne infectious diseases such as COVID-19. A multi-physics large-eddy simulation-based paradigm is used to explore droplet and aerosol pathogen transport from a synthetic cough emanating from a kneeling humanoid. For an outdoor configuration that mimics the recent open-space social distance strategy of San Francisco, maximum primary droplet deposition distances are shown to approach 8.1 m in a moderate wind configuration with the aerosol plume transported in excess of 15 m. In quiescent conditions, the aerosol plume extends to approximately 4 m before the emanating pulsed jet becomes neutrally buoyant. A dose–response model, which is based on previous SARS coronavirus (SARS-CoV) data, is exercised on the high-fidelity aerosol transport database to establish relative risk at eighteen virtual receptor probe locations.

59 BASIC BIOLOGICAL SCIENCES↗

The cognitive connection: Software maintenance and documentation

With the goal of trying to understand what software maintainers do, talking aloud, video taped protocols with four expert maintainers were conducted as they were actively engaged in the process of enhancing a relatively small, interactive database program. The subjects exhibited a number of different types of information gathering strategies. Underlying these patterns of behavior, however, was the use of expectations about what should be seen in the program under examination. These expectations were generated on the basis of knowledge previously acquired as to the goals and programming plans that are typically employed in realizing interactive database programs. Thus, while the experts seemed to posses adequate programming knowledge, their actual code patches violated a basic principle of program structure. This failure by the programmers was attributed to ineffective program documentation. Suggestions for changes in the content of program documentation that should better facilitate software maintenance are presented.

Soloway, E.↗

The acoustic results of a United Technologies scale model helicopter rotor tested at DNW

In a major cooperative program between U.S. Government agencies (represented by the U.S. Army Aeroflightdynamics Directorate and NASA Ames and Langley Research Centers) and United Technologies Corp., a 1/6 geometrically and aeroelastically scaled UTC model helicopter rotor was tested in the open-jet anechoic test section of the Duits-Nederlandse Windtunnel in the Netherlands. As the fourth entry under the Aerodynamic and Acoustic Testing of Model Rotors Program, several comprehensive acoustic and aerodynamic databases were obtained relating the important aerodynamic phenomena to both the near- and far-field acoustic radiation. In particular, high speed impulsive noise and blade-vortex interaction are of primary interest. This paper provides an initial summary of the acoustic measurements acquired for some of the different configurations tested. A review of the baseline swept tip rotor acoustic characteristics in the regimes of high speed forward flight, where high speed impulsive noise dominates, and low speed descent, where severe blade vortex interaction noise occurs, is presented. The trends of these primary noise sources are studied as the first step in validating the data for release and application.

Liu, Sandy R.↗

HSCT high-lift technology requirements

The viewgraphs and discussion of high lift needs and related aerodynamic goals established in system studies are described. The goals are presented for the takeoff, approach, and subsonic climb and cruise modes. The status of the related high lift databases and available design and analysis methods are described. Various high lift research and technology areas for future work including innovative concepts verification, flap design, computational fluid dynamics (CFD) calibration and application, high Reynolds number testing, subsonic/transonic flap optimization, and flight testing are described.

Antani, D. L.↗

Analysis of measurements for solid state laser remote lidar system

The merits of using lidar systems for remote measurements of various atmospheric processes such as wind, turbulence, moisture, and aerosol concentration are widely recognized. Although the lidar technology has progressed considerably over the past two decades, significant research particularly in the area of solid state lidars remains to be conducted in order to fully exploit this technology. The work performed by the UAH (University of Alabama in Huntsville) personnel under this Delivery Order concentrated on analyses of measurements required in support of solid state laser remote sensing lidar systems which are to be designed, deployed, and used to measure atmospheric processes and constituents. UAH personnel has studied and recommended to NASA/MSFC the requirements of the optical systems needed to characterize the detection devices suitable for solid state wavelengths and to evaluate various heterodyne detection schemes. The 2-micron solid state laser technology was investigated and several preliminary laser designs were developed and their performance for remote sensing of atmospheric winds and clouds from a spaceborne platform were specified. In addition to the laser source and the detector, the other critical technologies necessary for global wind measurements by a spaceborne solid state coherent lidar systems were identified to be developed and demonstrated. As part of this work, an analysis was performed to determine the atmospheric wind velocity estimation accuracy using the line-of-sight measurements of a scanning coherent lidar. Under this delivery order, a computer database of materials related to the theory, development, testing, and operation of lidar systems was developed to serve as a source of information for lidar research and development.

Amzajerdian, Farzin↗

Robust Matching of Wavelet Features for Sub-Pixel Registration of Landsat Data

For many Earth and Space Science applications, automatic geo-registration at sub-pixel accuracy has become a necessity. In this work, we are focusing on building an operational system, which will provide a sub-pixel accuracy registration of Landsat-5 and Landsat-7 data. The input to our registration method consists of scenes that have been geometrically and radiometrically corrected. Such pre-processed scenes are then geo-registered relative to a database of Landsat chips. The method assumes a transformation composed of a rotation and a translation, and utilizes rotation- and translation-invariant wavelets to extract image features that are matched using statistically robust feature matching and a generalized Hausdorff distance metric. The registration process is described and results on four Landsat input scenes of the Washington, D.C. area are presented.

LeMoigne, Jacqueline↗

[Equipment Inventory Report of Inventions and Subcontracts]

This was a joint award to the PI, then of Texas A&M University, and Gerald Heymsfield of NASA GSFC, with co-I's Robbie Hood and Richard Blakeslee of NASA Marshall Space Flight Center (MSFC). Although the PI moved to the University of Utah during year-2 of this grant, it continued to be administered through Texas A&M for the convenience of the Ph.D. student Daniel Cecil until after he defended his dissertation in late 2000. Cecil has assembled a subset of this database for 261 Tropical Rainfall Measuring Mission (TRMM) passes over 45 hurricanes or tropical cyclones. It consists of TRMM Microwave Imager (TMI) ice scattering signatures and TRMM Precipitation Radar (PR) reflectivity profiles and Lightning Imaging Sensor (LIS) flash locations for the rain features associated with all tropical cyclones observed by TRMM from Dec. 1997 through Dec. 1998. Each rain feature has been subjectively cataloged as belonging to a hurricane eyewall, inner rainband, outer rainband, or the inner or outer regions of a developing or non-developing tropical cyclone. This database quantifies the relative abundance of lightning in outer rainbands compared to eyewalls and inner rainbands. The TRMM data set permits studies that can seek more specific physical relationships than Cecil and Zipser were able to find when they related some SSM/I measures of ice scattering to hurricane intensity change.

Zipser, Edward J.↗

BIGEL analysis of gene expression in HL60 cells exposed to X rays or 60 Hz magnetic fields

We screened a panel of 1,920 randomly selected cDNAs to discover genes that are differentially expressed in HL60 cells exposed to 60 Hz magnetic fields (2 mT) or X rays (5 Gy) compared to unexposed cells. Identification of these clones was accomplished using our two-gel cDNA library screening method (BIGEL). Eighteen cDNAs differentially expressed in X-irradiated compared to control HL60 cells were recovered from a panel of 1,920 clones. Differential expression in experimental compared to control cells was confirmed independently by Northern blotting of paired total RNA samples hybridized to each of the 18 clone-specific cDNA probes. DNA sequencing revealed that 15 of the 18 cDNA clones produced matches with the database for genes related to cell growth, protein synthesis, energy metabolism, oxidative stress or apoptosis (including MYC, neuroleukin, copper zinc-dependent superoxide dismutase, TC4 RAS-like protein, peptide elongation factor 1alpha, BNIP3, GATA3, NF45, cytochrome c oxidase II and triosephosphate isomerase mRNAs). In contrast, BIGEL analysis of the same 1,920 cDNAs revealed no differences greater than 1.5-fold in expression levels in magnetic-field compared to sham-exposed cells. Magnetic-field-exposed and control samples were analyzed further for the presence of mRNA encoding X-ray-responsive genes by hybridization of the 18 specific cDNA probes to RNA from exposed and control HL60 cells. Our results suggest that differential gene expression is induced in approximately 1% of a random pool of cDNAs by ionizing radiation but not by 60 Hz magnetic fields under the present experimental conditions.

Non-NASA Center↗

Aerothermal Testing for Project Orion Crew Exploration Vehicle

The Project Orion Crew Exploration Vehicle aerothermodynamic experimentation strategy, as it relates to flight database development, is reviewed. Experimental data has been obtained to both validate the computational predictions utilized as part of the database and support the development of engineering models for issues not adequately addressed with computations. An outline is provided of the working groups formed to address the key deficiencies in data and knowledge for blunt reentry vehicles. The facilities utilized to address these deficiencies are reviewed, along with some of the important results obtained thus far. For smooth wall comparisons of computational convective heating predictions against experimental data from several facilities, confidence was gained with the use of algebraic turbulence model solutions as part of the database. For cavities and protuberances, experimental data is being used for screening various designs, plus providing support to the development of engineering models. With the reaction-control system testing, experimental data were acquired on the surface in combination with off-body flow visualization of the jet plumes and interactions. These results are being compared against predictions for improved understanding of aftbody thermal environments and uncertainties.

Berry, Scott A.↗

Simulation Framework to Estimate the Performance of CO2 and O2 Sensing from Space and Airborne Platforms for the ASCENDS Mission Requirements Analysis

The Active Sensing of CO2 Emissions over Nights Days and Seasons (ASCENDS) mission recommended by the NRC Decadal Survey has a desired accuracy of 0.3% in carbon dioxide mixing ratio (XCO2) retrievals requiring careful selection and optimization of the instrument parameters. NASA Langley Research Center (LaRC) is investigating 1.57 micron carbon dioxide as well as the 1.26-1.27 micron oxygen bands for our proposed ASCENDS mission requirements investigation. Simulation studies are underway for these bands to select optimum instrument parameters. The simulations are based on a multi-wavelength lidar modeling framework being developed at NASA LaRC to predict the performance of CO2 and O2 sensing from space and airborne platforms. The modeling framework consists of a lidar simulation module and a line-by-line calculation component with interchangeable lineshape routines to test the performance of alternative lineshape models in the simulations. As an option the line-by-line radiative transfer model (LBLRTM) program may also be used for line-by-line calculations. The modeling framework is being used to perform error analysis, establish optimum measurement wavelengths as well as to identify the best lineshape models to be used in CO2 and O2 retrievals. Several additional programs for HITRAN database management and related simulations are planned to be included in the framework. The description of the modeling framework with selected results of the simulation studies for CO2 and O2 sensing is presented in this paper.

Plitau, Denis↗

SMC: SCENIC Model Control

NASAs Space Communications and Navigation (SCaN) program manages three active networks: the Near Earth Network, the Space Network, and the Deep Space Network. These networks simultaneously support NASA missions and provide communications services to customers worldwide. To efficiently manage these resources and their capabilities, a team of student interns at the NASA Glenn Research Center is developing a distributed system to model the SCaN networks. Once complete, the system shall provide a platform that enables users to perform capacity modeling of current and prospective missions with finer-grained control of information between several simulation and modeling tools. This will enable the SCaN program to access a holistic view of its networks and simulate the effects of modifications in order to provide NASA with decisional information. The development of this capacity modeling system is managed by NASAs Strategic Center for Education, Networking, Integration, and Communication (SCENIC). Three primary third-party software tools offer their unique abilities in different stages of the simulation process. MagicDraw provides UMLSysML modeling, AGIs Systems Tool Kit simulates the physical transmission parameters and de-conflicts scheduled communication, and Riverbed Modeler (formerly OPNET) simulates communication protocols and packet-based networking. SCENIC developers are building custom software extensions to integrate these components in an end-to-end space communications modeling platform. A central control module acts as the hub for report-based messaging between client wrappers. Backend databases provide information related to mission parameters and ground station configurations, while the end user defines scenario-specific attributes for the model. The eight SCENIC interns are working under the direction of their mentors to complete an initial version of this capacity modeling system during the summer of 2015. The intern team is composed of four students in Computer Science, two in Computer Engineering, one in Electrical Engineering, and one studying Space Systems Engineering.

Simulation↗

Pattern Recognition Control Design

Spacecraft control algorithms must know the expected spacecraft response to any command to the available control effectors, such as reaction thrusters or torque devices. Spacecraft control system design approaches have traditionally relied on the estimated vehicle mass properties to determine the desired force and moment, as well as knowledge of the effector performance to efficiently control the spacecraft. A pattern recognition approach can be used to investigate the relationship between the control effector commands and the spacecraft responses. Instead of supplying the approximated vehicle properties and the effector performance characteristics, a database of information relating the effector commands and the desired vehicle response can be used for closed-loop control. A Monte Carlo simulation data set of the spacecraft dynamic response to effector commands can be analyzed to establish the influence a command has on the behavior of the spacecraft. A tool developed at NASA Johnson Space Center (Ref. 1) to analyze flight dynamics Monte Carlo data sets through pattern recognition methods can be used to perform this analysis. Once a comprehensive data set relating spacecraft responses with commands is established, it can be used in place of traditional control laws and gains set. This pattern recognition approach can be compared with traditional control algorithms to determine the potential benefits and uses.

Gambone, Elisabeth↗

Pattern Recognition Control Design

Spacecraft control algorithms must know the expected vehicle response to any command to the available control effectors, such as reaction thrusters or torque devices. Spacecraft control system design approaches have traditionally relied on the estimated vehicle mass properties to determine the desired force and moment, as well as knowledge of the effector performance to efficiently control the spacecraft. A pattern recognition approach was used to investigate the relationship between the control effector commands and spacecraft responses. Instead of supplying the approximated vehicle properties and the thruster performance characteristics, a database of information relating the thruster ring commands and the desired vehicle response was used for closed-loop control. A Monte Carlo simulation data set of the spacecraft dynamic response to effector commands was analyzed to establish the influence a command has on the behavior of the spacecraft. A tool developed at NASA Johnson Space Center to analyze flight dynamics Monte Carlo data sets through pattern recognition methods was used to perform this analysis. Once a comprehensive data set relating spacecraft responses with commands was established, it was used in place of traditional control methods and gains set. This pattern recognition approach was compared with traditional control algorithms to determine the potential benefits and uses.

Gambone, Elisabeth A.↗

NASA GeneLab Project: Bridging Space Radiation Omics with Ground Studies

Accurate assessment of risk factors for long-term space missions is critical for human space exploration: therefore it is essential to have a detailed understanding of the biological effects on humans living and working in deep space. Ionizing radiation from Galactic Cosmic Rays (GCR) is one of the major risk factors factor that will impact health of astronauts on extended missions outside the protective effects of the Earth's magnetic field. Currently there are gaps in our knowledge of the health risks associated with chronic low dose, low dose rate ionizing radiation, specifically ions associated with high (H) atomic number (Z) and energy (E). The GeneLab project (genelab.nasa.gov) aims to provide a detailed library of Omics datasets associated with biological samples exposed to HZE. The GeneLab Data System (GLDS) currently includes datasets from both spaceflight and ground-based studies, a majority of which involve exposure to ionizing radiation. In addition to detailed information for ground-based studies, we are in the process of adding detailed, curated dosimetry information for spaceflight missions. GeneLab is the first comprehensive Omics database for space related research from which an investigator can generate hypotheses to direct future experiments utilizing both ground and space biological radiation data. In addition to previously acquired data, the GLDS is continually expanding as Omics related data are generated by the space life sciences community. Here we provide a brief summary of space radiation related data available at GeneLab.

Genelab↗

NASA GeneLab Platform Utilized for Space Radiation Dosimetry Biological Response Compared to Radiation Ground Studies

Ionizing radiation from Galactic Cosmic Rays (GCR) is one of the major risk factors factor that will impact health of astronauts on extended missions outside the protective effects of the Earth's magnetic field. Currently there are gaps in our knowledge of the health risks associated with chronic low dose, low dose rate ionizing radiation, specifically ions associated with high (H) atomic number (Z) and energy (E). The NASA GeneLab project (genelab.nasa.gov) aims to provide a detailed library of Omics datasets associated with biological samples exposed to HZE. The GeneLab Data System (GLDS) includes datasets from both spaceflight and ground-based studies, a majority of which involved exposure to ionizing radiation. Recently GeneLab has also assessed radiation dosimetry data with omics datasets associated with samples flown to the International Space Station (ISS). The combination of the detailed information on radiation exposure for ground-based studies and curated dosimetry information for spaceflight experiments allows GeneLab to be the first comprehensive Omics database for space related research from which an investigator can generate hypotheses to direct future experiments utilizing both ground and space biological radiation data. We demonstrate the usefulness of these datasets by analyzing multiple GeneLab datasets associated with both radiation ground-based studies and spaceflight studies. The radiation ground based studies we analyzed includes both in vivo and in vitro work with a range ions from protons to iron particles with doses from 0.1Gy to 2Gy. These datasets were compared to both in vivo and in vitro datasets from samples flown to the ISS and on shorter shuttle missions with total doses of 0.1 mGy to 30 mGys. From this analysis we were able to associate distinct biological signatures associating specific ions to specific biological response to radiation exposure in space. For example, we discovered radiation biological response related to cardiovascular effects from proton ground studies are the dominating response for samples related to cardiovascular effects on the ISS. With this work we will provide a summary of how different ions will impact different biological response in space and how this can be used in future studies to assess optimal ground experiments to simulate space radiation.

Beheshti, Afshin↗

Software to model AXAF image quality

This draft final report describes the work performed under this delivery order from May 1992 through June 1993. The purpose of this contract was to enhance and develop an integrated optical performance modeling software for complex x-ray optical systems such as AXAF. The GRAZTRACE program developed by the MSFC Optical Systems Branch for modeling VETA-I was used as the starting baseline program. The original program was a large single file program and, therefore, could not be modified very efficiently. The original source code has been reorganized, and a 'Make Utility' has been written to update the original program. The new version of the source code consists of 36 small source files to make it easier for the code developer to manage and modify the program. A user library has also been built and a 'Makelib' utility has been furnished to update the library. With the user library, the users can easily access the GRAZTRACE source files and build a custom library. A user manual for the new version of GRAZTRACE has been compiled. The plotting capability for the 3-D point spread functions and contour plots has been provided in the GRAZTRACE using the graphics package DISPLAY. The Graphics emulator over the network has been set up for programming the graphics routine. The point spread function and the contour plot routines have also been modified to display the plot centroid, and to allow the user to specify the plot range, and the viewing angle options. A Command Mode version of GRAZTRACE has also been developed. More than 60 commands have been implemented in a Code-V like format. The functions covered in this version include data manipulation, performance evaluation, and inquiry and setting of internal parameters. The user manual for these commands has been formatted as in Code-V, showing the command syntax, synopsis, and options. An interactive on-line help system for the command mode has also been accomplished to allow the user to find valid commands, command syntax, and command function. A translation program has been written to convert FEA output from structural analysis to GRAZTRACE surface deformation file (.dfm file). The program can accept standard output files and list files from COSMOS/M and NASTRAN finite analysis programs. Some interactive options are also provided, such as Cartesian or cylindrical coordinate transformation, coordinate shift and scale, and axial length change. A computerized database for technical documents relating to the AXAF project has been established. Over 5000 technical documents have been entered into the master database. A user can now rapidly retrieve the desired documents relating to the AXAF project. The summary of the work performed under this contract is shown.

Ahmad, Anees↗

Neutral Loss Mass Spectral Data Enhances Molecular Similarity Analysis in $\mathrm{METLIN}$

We report Neutral loss (NL) spectral data presents a mirror of MS 2 data and is a valuable yet largely untapped resource for molecular discovery and similarity analysis. Tandem mass spectrometry (MS 2 ) data is effective for the identification of known molecules and the putative identification of novel, previously uncharacterized molecules (unknowns). Yet, MS 2 data alone is limited in characterizing structurally related molecules. To facilitate unknown identification and complement the METLIN-MS 2 fragment ion database for characterizing structurally related molecules, we have created a MS 2 to NL converter as a part of the METLIN platform. The converter has been used to transform METLIN’s MS 2 data into a neutral loss database (METLIN-NL) on over 860 000 individual molecular standards. The platform includes both the MS 2 to NL converter and a graphical user interface enabling comparative analyses between MS 2 and NL data. Examples of NL spectral data are shown with oxylipin analogues and two structurally related statin molecules to demonstrate NL spectra and their ability to help characterize structural similarity. Mirroring MS 2 data to generate NL spectral data offers a unique dimension for chemical and metabolite structure characterization.

59 BASIC BIOLOGICAL SCIENCES↗