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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Improving AIRS NRT Imagery for the Enhancement of Visualization Services in LANCE

The NASA Goddard Earth Sciences Data and Information Services Center (GES DISC) has been the home of processing, archiving, and distribution services for data from the Atmospheric Infrared Sounder (AIRS) mission since its launch in 2002. AIRS provides data enabling global observations of the atmospheric state. The GES DISC provides service to both AIRS standard products and Near Real-time (NRT) products. The AIRS NRT product is one important element in the Land, Atmosphere Near real-time Capability for EOS (LANCE). The LANCE processing of the AIRS NRT product and the generation of the imagery are performed at the GES DISC. The AIRS NRT imagery are generated by mosaicking and mapping the available AIRS 6-minute retrieval granules to a global cylindrical projection. The images are constantly refreshed when new granules are produced. The AIRS NRT Viewer and LANCE Worldview provide visualization services to online users for AIRS NRT imagery. The imagery include atmospheric temperature, humidity, precipitation, Dust Score, CO, and SO2. The AIRS Applications Development Team at NASA JPL developed a new orbit-based algorithm and software to improve the AIRS NRT imagery. The GES DISC is collaborating with the AIRS Applications Development Team for the implementation of the new algorithm and software. The improvements include image quality, new color palettes, and variable changes. In this presentation, we will detail the improvements and demonstrate visualization of the new imagery.

Ding, Feng↗
NASA NTRS1994

Automatic commanding of the Mars Observer Camera

Mars Observer, launched in September 1992, was intended to be a 'survey-type' mission that acquired global coverage of Mars from a low, circular, near-polar orbit during an entire Martian year. As such, most of its instruments had fixed data rates, wide fields of view, and relatively low resolution, with fairly limited requirements for commanding. An exception is the Mars Observer Camera, or MOC. The MOC consists of a two-color Wide Angle (WA) system that can acquire both global images at low resolution (7.5 km/pixel) and regional images at commandable resolutions up to 250 m/pixel. Complementing the WA is the Narrow Angle (NA) system, that can acquire images at 8 resolutions from 12 m/pixel to 1.5 m/pixel, with a maximum crosstrack dimension of 3 km. The MOC also provides various forms of data compression (both lossless and lossy), and is designed to work at data rates from 700 bits per second (bps) to over 80k bps. Because of this flexibility, developing MOC command sequences is much more difficult than the routine mode-changing that characterizes other instrument operations. Although the MOC cannot be pointed (the spacecraft is fixed nadir-pointing and has no scan platform), the timing, downlink stream allocation, compression type and parameters, and image dimensions of each image must be commanded from the ground, subject to the constraints inherent in the MOC and the spacecraft. To minimize the need for a large operations staff, the entire command generation process has been automated within the MOC Ground Data System. Following the loss of the Mars Observer spacecraft in August 1993, NASA intends to launch a new spacecraft, Mars Global Surveyor (MGS), in late 1996. This spacecraft will carry the MOC flight spare (MOC 2). The MOC 2 operations plan will be largely identical to that developed for MOC, and all of the algorithms described here are applicable to it.

Caplinger, Michael↗
NASA NTRS1997

Development of Improved Surface Integral Methods for Jet Aeroacoustic Predictions

The accurate prediction of aerodynamically generated noise has become an important goal over the past decade. Aeroacoustics must now be an integral part of the aircraft design process. The direct calculation of aerodynamically generated noise with CFD-like algorithms is plausible. However, large computer time and memory requirements often make these predictions impractical. It is therefore necessary to separate the aeroacoustics problem into two parts, one in which aerodynamic sound sources are determined, and another in which the propagating sound is calculated. This idea is applied in acoustic analogy methods. However, in the acoustic analogy, the determination of far-field sound requires the solution of a volume integral. This volume integration again leads to impractical computer requirements. An alternative to the volume integrations can be found in the Kirchhoff method. In this method, Green's theorem for the linear wave equation is used to determine sound propagation based on quantities on a surface surrounding the source region. The change from volume to surface integrals represents a tremendous savings in the computer resources required for an accurate prediction. This work is concerned with the development of enhancements of the Kirchhoff method for use in a wide variety of aeroacoustics problems. This enhanced method, the modified Kirchhoff method, is shown to be a Green's function solution of Lighthill's equation. It is also shown rigorously to be identical to the methods of Ffowcs Williams and Hawkings. This allows for development of versatile computer codes which can easily alternate between the different Kirchhoff and Ffowcs Williams-Hawkings formulations, using the most appropriate method for the problem at hand. The modified Kirchhoff method is developed primarily for use in jet aeroacoustics predictions. Applications of the method are shown for two dimensional and three dimensional jet flows. Additionally, the enhancements are generalized so that they may be used in any aeroacoustics problem.

Pilon, Anthony R.↗
NASA NTRS2019

NEXT Single String Integration Tests in Support of the Double Asteroid Redirection Test Mission

A system integration test has been performed utilizing a prototype model NEXT ion thruster, an engineering model power processing unit, and a laboratory model command and data handling system. The objectives of the test were to: a) verify that the integrated system meets performance requirements, b) demonstrate that the integrated system is functional across the anticipated thermal, power processor, and Xe propellant ranges for the DART mission, and to c) evaluate fault detection and operation of the command and data handling system. Measurements made during this test included: thruster performance, PPU input voltages, PPU electrical and thermal telemetry, software states, and fault flags. Additionally, a far-field electrostatic probe diagnostic was used to infer relative changes in the thrust vector across the various propellant flow splits. This manuscript presents the results of these tests, which include integrated ion propulsion system demonstrations of performance, details on the execution of DART flight algorithms, and software fault handling.

Thomas, Robert E.↗
NASA NTRS2019

NEXT Single String Integration Tests in Support of the Double Asteroid Redirection Test Mission

A system integration test has been performed utilizing a prototype model NEXT ion thruster, an engineering model power processing unit, and a laboratory model command and data handling system. The objectives of the test were to: a) verify that the integrated system meets performance requirements, b) demonstrate that the integrated system is functional across the anticipated thermal, power processor, and Xe propellant ranges for the DART mission, and to c) evaluate fault detection and operation of the command and data handling system. Measurements made during this test included: thruster performance, PPU input voltages, PPU electrical and thermal telemetry, software states, and fault flags. Additionally, a far-field electrostatic probe diagnostic was used to infer relative changes in the thrust vector across the various propellant flow splits. This manuscript presents the results of these tests, which include integrated ion propulsion system demonstrations of performance, details on the execution of DART flight algorithms, and software fault handling.

Thomas, Robert↗
DOE OSTI2025

LDRD Abbreviated report: High-Order General-Discrete-Ordinates Method Enabling Efficient Deterministic Transport in Hydrodynamic Simulations

Deterministic transport simulations for national-security and energy applications often operate in high-dimensional phase-space, where accuracy and cost both become major challenges. A common numerical artifact in such problems is the “ray-effect,” which appears as unphysical streaks. Beyond misinterpretation, these artifacts can contaminate tightly coupled physics, such as fluid dynamics, radiation-hydrodynamics, and laser-plasma interactions, eroding the predictive capability of entire multiphysics workflows. Our objective was to make high-dimension studies practical on modern hardware while mitigating the ray-effect without relying on prohibitively expensive sampling approaches such as Monte Carlo methods. We developed the Generic Discretization Library (GenDiL), a Graphics Processing Unit (GPU)-first framework that uses high-order Discontinuous Galerkin (DG) methods and matrix-free algorithms to reduce memory usage and improve computational efficiency, critical for phase-space simulations. GenDiL supports phase-space adaptivity in both mesh size and polynomial order (hp-adaptivity) to place resolution only where it is needed. A central capability is Local Dimensional Refinement (LDR), which couples lower-dimension continuum models to higher-dimension kinetic models through stable and conservative interfaces, so that high-fidelity physics is applied only in regions where it is essential. Building on the GenDiL framework, we developed the General SN (GSN) family of algorithms as a true generalization of the polar SN approach (discrete ordinates, often denoted SN). Rather than tying discrete ordinates to a specific polar change of coordinates, GSN formulates transport on an arbitrary change of coordinates chosen to reduce ray-effect. We studied two complementary variants: an analytic variant, where the coordinate map is prescribed in advance by a closed-form function; and a data-driven variant, where a quantity of interest, such as the net flux, guides the coordinate system. GenDiL provides the library infrastructure for efficient GPU execution, but the GSN concept is algorithmic and independent of any one library. Across representative high-dimension tests, including non-symmetric solutions, both variants delivered strong ray-effect mitigation at practical cost, moving four- to six-dimensional analysis toward repeatable, routine studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2001

The Launch Systems Operations Cost Model

One of NASA's primary missions is to reduce the cost of access to space while simultaneously increasing safety. A key component, and one of the least understood, is the recurring operations and support cost for reusable launch systems. In order to predict these costs, NASA, under the leadership of the Independent Program Assessment Office (IPAO), has commissioned the development of a Launch Systems Operations Cost Model (LSOCM). LSOCM is a tool to predict the operations & support (O&S) cost of new and modified reusable (and partially reusable) launch systems. The requirements are to predict the non-recurring cost for the ground infrastructure and the recurring cost of maintaining that infrastructure, performing vehicle logistics, and performing the O&S actions to return the vehicle to flight. In addition, the model must estimate the time required to cycle the vehicle through all of the ground processing activities. The current version of LSOCM is an amalgamation of existing tools, leveraging our understanding of shuttle operations cost with a means of predicting how the maintenance burden will change as the vehicle becomes more aircraft like. The use of the Conceptual Operations Manpower Estimating Tool/Operations Cost Model (COMET/OCM) provides a solid point of departure based on shuttle and expendable launch vehicle (ELV) experience. The incorporation of the Reliability and Maintainability Analysis Tool (RMAT) as expressed by a set of response surface model equations gives a method for estimating how changing launch system characteristics affects cost and cycle time as compared to today's shuttle system. Plans are being made to improve the model. The development team will be spending the next few months devising a structured methodology that will enable verified and validated algorithms to give accurate cost estimates. To assist in this endeavor the LSOCM team is part of an Agency wide effort to combine resources with other cost and operations professionals to support models, databases, and operations assessments.

Prince, Frank A.↗
NASA NTRS2017

GEONEX: Land Monitoring From a New Generation of Geostationary Satellite Sensors

The latest generation of geostationary satellites carry sensors such as ABI (Advanced Baseline Imager on GOES-16) and the AHI (Advanced Himawari Imager on Himawari) that closely mimic the spatial and spectral characteristics of Earth Observing System flagship MODIS for monitoring land surface conditions. More importantly they provide observations at 5-15 minute intervals. Such high frequency data offer exciting possibilities for producing robust estimates of land surface conditions by overcoming cloud cover, enabling studies of diurnally varying local-to-regional biosphere-atmosphere interactions, and operational decision-making in agriculture, forestry and disaster management. But the data come with challenges that need special attention. For instance, geostationary data feature changing sun angle at constant view for each pixel, which is reciprocal to sun-synchronous observations, and thus require careful adaptation of EOS algorithms. Our goal is to produce a set of land surface products from geostationary sensors by leveraging NASA's investments in EOS algorithms and in the data/compute facility NEX. The land surface variables of interest include atmospherically corrected surface reflectances, snow cover, vegetation indices and leaf area index (LAI)/fraction of photosynthetically absorbed radiation (FPAR), as well as land surface temperature and fires. In order to get ready to produce operational products over the US from GOES-16 starting 2018, we have utilized 18 months of data from Himawari AHI over Australia to test the production pipeline and the performance of various algorithms for our initial tests. The end-to-end processing pipeline consists of a suite of modules to (a) perform calibration and automatic georeference correction of the AHI L1b data, (b) adopt the Multi-Angle Implementation of Atmospheric Correction (MAIAC) algorithm to produce surface spectral reflectances along with compositing schemes and QA, and (c) modify relevant EOS retrieval algorithms (e.g., LAI and FPAR, GPP, etc.) for subsequent science product generation. Initial evaluation of Himawari AHI products against standard MODIS products indicate general agreement, suggesting that data from geostationary sensors can augment low earth orbit (LEO) satellite observations.

geostationary↗
NASA NTRS2011

Generic, Extensible, Configurable Push-Pull Framework for Large-Scale Science Missions

The push-pull framework was developed in hopes that an infrastructure would be created that could literally connect to any given remote site, and (given a set of restrictions) download files from that remote site based on those restrictions. The Cataloging and Archiving Service (CAS) has recently been re-architected and re-factored in its canonical services, including file management, workflow management, and resource management. Additionally, a generic CAS Crawling Framework was built based on motivation from Apache s open-source search engine project called Nutch. Nutch is an Apache effort to provide search engine services (akin to Google), including crawling, parsing, content analysis, and indexing. It has produced several stable software releases, and is currently used in production services at companies such as Yahoo, and at NASA's Planetary Data System. The CAS Crawling Framework supports many of the Nutch Crawler's generic services, including metadata extraction, crawling, and ingestion. However, one service that was not ported over from Nutch is a generic protocol layer service that allows the Nutch crawler to obtain content using protocol plug-ins that download content using implementations of remote protocols, such as HTTP, FTP, WinNT file system, HTTPS, etc. Such a generic protocol layer would greatly aid in the CAS Crawling Framework, as the layer would allow the framework to generically obtain content (i.e., data products) from remote sites using protocols such as FTP and others. Augmented with this capability, the Orbiting Carbon Observatory (OCO) and NPP (NPOESS Preparatory Project) Sounder PEATE (Product Evaluation and Analysis Tools Elements) would be provided with an infrastructure to support generic FTP-based pull access to remote data products, obviating the need for any specialized software outside of the context of their existing process control systems. This extensible configurable framework was created in Java, and allows the use of different underlying communication middleware (at present, both XMLRPC, and RMI). In addition, the framework is entirely suitable in a multi-mission environment and is supporting both NPP Sounder PEATE and the OCO Mission. Both systems involve tasks such as high-throughput job processing, terabyte-scale data management, and science computing facilities. NPP Sounder PEATE is already using the push-pull framework to accept hundreds of gigabytes of IASI (infrared atmospheric sounding interferometer) data, and is in preparation to accept CRIMS (Cross-track Infrared Microwave Sounding Suite) data. OCO will leverage the framework to download MODIS, CloudSat, and other ancillary data products for use in the high-performance Level 2 Science Algorithm. The National Cancer Institute is also evaluating the framework for use in sharing and disseminating cancer research data through its Early Detection Research Network (EDRN).

Foster, Brian M.↗
NASA NTRS2005

Development of Advanced Verification and Validation Procedures and Tools for the Certification of Learning Systems in Aerospace Applications

Adaptive control technologies that incorporate learning algorithms have been proposed to enable automatic flight control and vehicle recovery, autonomous flight, and to maintain vehicle performance in the face of unknown, changing, or poorly defined operating environments. In order for adaptive control systems to be used in safety-critical aerospace applications, they must be proven to be highly safe and reliable. Rigorous methods for adaptive software verification and validation must be developed to ensure that control system software failures will not occur. Of central importance in this regard is the need to establish reliable methods that guarantee convergent learning, rapid convergence (learning) rate, and algorithm stability. This paper presents the major problems of adaptive control systems that use learning to improve performance. The paper then presents the major procedures and tools presently developed or currently being developed to enable the verification, validation, and ultimate certification of these adaptive control systems. These technologies include the application of automated program analysis methods, techniques to improve the learning process, analytical methods to verify stability, methods to automatically synthesize code, simulation and test methods, and tools to provide on-line software assurance.

Jacklin, Stephen↗
NASA NTRS2014

Towards Test Driven Development for Computational Science with pFUnit

Developers working in Computational Science & Engineering (CSE)/High Performance Computing (HPC) must contend with constant change due to advances in computing technology and science. Test Driven Development (TDD) is a methodology that mitigates software development risks due to change at the cost of adding comprehensive and continuous testing to the development process. Testing frameworks tailored for CSE/HPC, like pFUnit, can lower the barriers to such testing, yet CSE software faces unique constraints foreign to the broader software engineering community. Effective testing of numerical software requires a comprehensive suite of oracles, i.e., use cases with known answers, as well as robust estimates for the unavoidable numerical errors associated with implementation with finite-precision arithmetic. At first glance these concerns often seem exceedingly challenging or even insurmountable for real-world scientific applications. However, we argue that this common perception is incorrect and driven by (1) a conflation between model validation and software verification and (2) the general tendency in the scientific community to develop relatively coarse-grained, large procedures that compound numerous algorithmic steps.We believe TDD can be applied routinely to numerical software if developers pursue fine-grained implementations that permit testing, neatly side-stepping concerns about needing nontrivial oracles as well as the accumulation of errors. We present an example of a successful, complex legacy CSE/HPC code whose development process shares some aspects with TDD, which we contrast with current and potential capabilities. A mix of our proposed methodology and framework support should enable everyday use of TDD by CSE-expert developers.

pFUnit↗
NASA NTRS2020

The Evolution of Icelandic Volcano Emissions, as Observed From Space in the Era of NASA's Earth Observing System (EOS)

Volcanoes are natural phenomena that have global environmental impacts. Satellite remote sensing can help classify volcanic eruptions and track the dispersion of emissions. We assess multiple volcanic eruptions in Iceland (Eyjafjallajökull 2010, Grímsvötn 2011 and Holuhraun 2014-2015), using space-borne observations to infer information about the geological dynamics of each volcano and the properties and evolution of plume particles. We derive qualitative constraints on plume particle size, shape and light-absorption characteristics from Multi-angle Imaging SpectroRadiometer (MISR) space-borne imagery. With the MISR Research Algorithm (RA), we distinguish sulfate/water-dominated volcanic plumes from Holuhraun and ash-dominated plumes from Eyjafjallajökull and Grímsvötn, and even identify subtler changes in ash particle size and light-absorption within plumes. Additionally, plume heights are retrieved geometrically from MISR. These are combined with surface thermal anomalies from the MODerate resolution Imaging Spectroradiometer (MODIS) and SO2 concentrations derived from the Ozone Monitoring Instrument (OMI) to synthesize eruption remote-sensing chronologies. Signals related to differences in particle properties are identified and linked to evolving magma composition at Eyjafjallajökull. The results illustrate the potential to distinguish qualitative differences in eruptive magma composition based on particle light absorption and plume profile from remote-sensing. For the sulfate-rich Holuhraun plumes, the influence of aerosol hygroscopic growth during transport is inferred from such data. Three processes appear to dominate plume evolution in Iceland: downwind aerosol formation; particle hydration; and particle deposition. This work demonstrates enhanced MISR capabilities, and more generally, remote-sensing analysis that can be applied globally, especially where suborbital volcano observations are limited or entirely absent.

remote sensting↗
NASA NTRSDate not supplied

Tomography Analysis of Orion Artemis 1 Heatshield Sample

The Orion spacecraft, under NASA's Artemis program, is an integral step in humanity's ambitions of deep space exploration, including our return to the Moon and subsequent mission to Mars. The performance of Orion's heatshield is central to ensuring the safety and success of such missions. This presentation offers a comprehensive overview of the process used in and findings derived from tomography scans of an Artemis 1 heatshield sample executed at the Lawrence Berkeley National Laboratory's Advanced Light Source. These tomography scans captured high-resolution X-Ray images of the heatshield's microstructure, allowing advanced imaging to be employed for 3D image segmentation and visualization of the sample. The Porous Media Analysis (PuMA) software stands central to our analysis, offering robust computational algorithms and methodologies to digitally compute properties of the heatshield material. The presentation discusses the following derived metrics: - Volume fractions, representing the spatial distribution and amounts of various components throughout the heatshield’s depth. - Porosity and crack distributions, offering insights into the void space within the material, critical for understanding the heatshield's structural integrity. - Fiber orientation, detailing the alignment and arrangement of fibers, significant for material orthotropy. - Permeability estimates, quantifying the passage of gas through the material, relevant for re-entry conditions and pyrolysis gasses. One distinctive feature of this study is the comparative evaluation against data obtained from tomography scans of the Exploration Flight Test-1 (EFT-1) heatshield. Such a comparison offers multiple insights, including evaluation of the consistency and repeatability of manufacturing processes as well as understanding of any evolutionary changes in heatshield design or material properties.

Micro-tomography↗
NASA NTRS1995

Millimeter-wave Imaging Radiometer (MIR) data processing and development of water vapor retrieval algorithms

This document describes the progress of the task of the Millimeter-wave Imaging Radiometer (MIR) data processing and the development of water vapor retrieval algorithms, for the second six-month performing period. Aircraft MIR data from two 1995 field experiments were collected and processed with a revised data processing software. Two revised versions of water vapor retrieval algorithm were developed, one for the execution of retrieval on a supercomputer platform, and one for using pressure as the vertical coordinate. Two implementations of incorporating products from other sensors into the water vapor retrieval system, one from the Special Sensor Microwave Imager (SSM/I), the other from the High-resolution Interferometer Sounder (HIS). Water vapor retrievals were performed for both airborne MIR data and spaceborne SSM/T-2 data, during field experiments of TOGA/COARE, CAMEX-1, and CAMEX-2. The climatology of water vapor during TOGA/COARE was examined by SSM/T-2 soundings and conventional rawinsonde.

Chang, L. Aron↗
NASA NTRS2005

Reconfiguration of Analog Electronics for Extreme Environments: Problem or Solution?

This paper argues in favor of adaptive reconfiguration as a technique to expand the operational envelope of analog electronics for extreme environments (EE). In addition to hardening-by-process and hardening-by-design, "hardening-by-reconfiguration", when applicable, could be used to mitigate drifts, degradation, or damage on electronic devices (chips) in EE, by using re-configurable devices and an adaptive self-reconfiguration of their circuit topology. Conventional circuit design exploits device characteristics within a certain temperature/radiation range; when that is exceeded, the circuit function degrades. On a reconfigurable device, although component parameters change in EE, as long as devices still operate, albeit degraded, a new circuit design, suitable for new parameter values, may be mapped into the reconfigurable structure to recover the initial circuit function. Partly degraded resources are still used, while completely damaged resources are bypassed. Designs suitable for various environmental conditions can be determined prior to operation or can be determined in-situ, by adaptive reconfiguration algorithms running on built-in digital controllers. Laboratory demonstrations of this technique were performed by JPL in several independent experiments in which bulk CMOS reconfigurable devices were exposed to, and degraded by, low temperatures (approx. 196 C), high temperatures (approx.300 C) or radiation (300kRad TID), and then recovered by adaptive reconfiguration using evolutionary search algorithms. Taking this technology from Technology Readiness Level (TRL) 3 to TRL 5 is the target of a current NASA project.

Field Programmable Transistor Array (FPTA)↗
NASA NTRSDate not supplied

Towards Plume Impingement Modeling in Space Environments

After 30 years human presence in low-earth orbit, NASA is returning to the moon and eventually will go to Mars. To this end, NASA is constructing the Lunar Gateway, an ISS-like space station to act as a home base for Lunar exploration. A large space station must be assembled while in orbit, using a “piecemeal” approach. In this context, it means that the different modules will arrive at different times and attach to what is already in service. The ISS provides an excellent example of this approach, and the proposed Lunar Gateway will undergo a similar assembly process. This assembly is achieved via “docking” maneuvers between modules, which are made possible by sequential firings of the onboard reaction control system (RCS) thrusters. They work by firing hot gases to produce adverse thrust and the needed change in velocity to safely finish the docking approach. The issue is that the gas from these thrusters' forms flow structures described as “plumes” and can impinge onto the outer surfaces of the space station, causing unwanted forces and moments, heat loads, sediment deposition, and in extreme cases, even surface erosion. All mechanisms that can damage the space station and must be avoided. Both permanent and visiting modules will have these RCS thruster exhaust impingement problems. Accurately and efficiently modeling these plume is an involved multi-physics calculation but also an important tool when designing the control algorithms of approaching modules. This poster presents progress towards this simulation on two fronts. First is the verification of OpenFOAM for rarefied plume impingement calculations by direct comparison to published DAC cases. Second is the estimation of plume impingement strikes over the time scale of an entire docking event. This is done by using a simple plume source flow model and a prescribed motion visualizer—coded in Python. Together these tools help push NASA's capabilities for simulating these plume impingement effects.

Rarefied Flows↗
NASA NTRS1983

Real-time MST radar signal processing using a microcomputer running under FORTH

Data on power, correlation time, and velocity were obtained at the Urbana radar using microcomputer and a single floppy disk drive. This system includes the following features: (1) measurement of the real and imaginary components of the received signal at 20 altitudes spaced by 1.5 km; (2) coherent integration of these components over a 1/8-s time period; (3) continuous real time display of the height profiles of the two coherently integrated components; (4) real time calculation of the 1 minute averages of the power and autocovariance function up to 6 lags; (5) output of these data to floppy disk once every 2 minutes; (6) display of the 1 minute power profiles while the data are stored to the disk; (7) visual prompting for the operator to change disks when required at the end of each hour of data; and (8) continuous audible indication of the status of the interrupt service routine. Accomplishments were enabled by two developments: the use of a new correlation algorithm and the use of the FORTH language to manage the various low level and high level procedures involved.

Bowhill, S. A.↗
NASA NTRS2001

Molecular Simulations in Astrobiology

One of the main goals of astrobiology is to understand the origin of cellular life. In the absence of any record of the earliest ancestors of contemporary cells, protocells, the most direct way to test our understanding of their characteristics is to construct laboratory models of protocells. Such efforts, currently underway in the NASA Astrobiology Program, are accompanied by computational studies aimed at explaining self-organization of simple molecules into ordered structures and developing designs of molecules that are capable of performing protocellular functions. Many of these functions, such as importing nutrients, capturing and storing energy, and responding to changes in the environment, are carried out by proteins bound to membranes. We use computer simulations to address the following, questions about these proteins: (1) How do small proteins (peptides) organize themselves into ordered structures at water-membrane interfaces and insert into membranes? (2) How do peptides aggregate to form membrane-spannin(y structures (e.g., channels)? (3) By what mechanisms do such aggregates perform their functions? The simulations are performed using the molecular dynamics (MD) method. In this method, Newton's equations of motion for each atom in the system are solved iteratively. At each time step, the forces exerted on each atom by the remaining atoms are evaluated by dividing them into two parts. Short-range forces are calculated directly in real space while long-range forces are evaluated in reciprocal space, usually using a particle-mesh algorithm which is of order O(NlnN). Currently, a time step of 2 femtoseconds is typically used, thereby making studies of problems occurring on multi-nanosecond time scales (10(exp 6) - 10(exp 8) time steps) accessible. To address a broader range of problems, simulations need to be extended by three orders of magnitude. Such an extension requires both algorithmic improvements and codes scalable to a large number of parallel processors. Work in this direction is in progress. Two specific series of simulations that demonstrate how peptides self-organize and function in membranes are discussed. In one series of simulations, it was shown that nonpolar peptides, disordered in water, translocate to the nonpolar interior of the membrane and, simultaneously, fold into two different helical structures, which remain in equilibrium. Once in the membrane, the peptides can readily change their orientation, especially in response to local electric fields. This structural and orientational flexibility of peptides with changing conditions may have provided a mechanism of transmitting signals between the environment and the interior of the protocell. In another series of simulations, the mechanism by which a simple protein channel efficiently mediates proton transport across membranes was investigated. This process is a key step in cellular bioenergetics. In the channel under study, proton transport is gated by four histidines that occlude the channel pore. The simulations demonstrate that protons move through the gate by a "shuttle" mechanism, wherein one histidine is protonated on the extracellular side and, subsequently, the proton bound on the opposite side is released.

Pohorille, Andrew↗