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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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NASA NTRS1981

Soil spectral characterization

The spectral characterization of soils is discussed with particular reference to the bidirectional reflectance factor as a quantitative measure of soil spectral properties, the role of soil color, soil parameters affecting soil reflectance, and field characteristics of soil reflectance. Comparisons between laboratory-measured soil spectra and Landsat MSS data have shown good agreement, especially in discriminating relative drainage conditions and organic matter levels in unvegetated soils. The capacity to measure both visible and infrared soil reflectance provides information on other soil characteristics and makes it possible to predict soil response to different management conditions. Field and laboratory soil spectral characterization helps define the extent to which intrinsic spectral information is available from soils as a consequence of their composition and field characteristics.

Stoner, E. R.↗
NASA NTRS2024

Critical Load Exceedances for North America and Europe using an Ensemble of Models and an Investigation of Causes for Environmental Impact Estimate Variability: An AQMEII4 Study

Exceedances of critical loads for deposition of sulphur (S) and nitrogen (N) to different ecosystems were estimated using European and North American ensembles of air quality models, under Phase 4 of the Air Quality Model Evaluation International Initiative (AQMEII4), to identify where risk of ecosystem harm is expected to occur based on model deposition estimates. The ensembles were driven by common emissions and lateral boundary condition inputs. Model output was regridded to common North American and Europe 0.125° resolution domains, which were then used to calculate critical load exceedances. New, targeted deposition diagnostics implemented in AQMEII4 allowed an unprecedented level of post-simulation analysis to be carried out and facilitated the identification of specific causes of model-to-model variability in critical load exceedance estimates. New datasets for North American critical loads for acidity for forest soil water and aquatic ecosystems were combined with the ensemble deposition predictions to show a substantial decrease in the area and number of locations in exceedance between 2010 and 2016 (forest soils: 13.2 % to 6.1 %; aquatic ecosystems: 21.2 % to 11.4 %). All models agreed in the direction of the ensemble exceedance change between 2010 and 2016. The North American ensemble also predicted a decrease in both severity and total area in exceedance between the years 2010 and 2016 for eutrophication-impacted ecosystems in the USA (sensitive epiphytic lichen: 81.5 % to 75.8 %). The exceedances for herbaceous community richness also decreased between 2010 and 2016, from 13.9 % to 3.9 %. The uncertainty associated with the North American eutrophication results is high; there were sharp differences between the models in both predictions of total N deposition and the change in N deposition, and hence in the predicted eutrophication exceedances between the two years. The European ensemble was used to predict relatively static exceedances of critical loads with respect to acidification (4.48 % to 4.32 % from 2009 to 2010) while eutrophication exceedance increased slightly (60.2 % to 62.2 %). While most models showed the same changes in critical load exceedances as the ensemble between the two years, the spatial extent and magnitude of exceedances varied significantly between the models. The reasons for this variation were examined in detail by first ranking the relative contribution of different sources of sulphur and nitrogen deposition in terms of deposited mass and model-to-model variability in that deposited mass, followed by their analysis using AQMEII4 diagnostics, along with evaluation of the most recent literature. All models in both the North American and European ensembles had net annual negative biases with respect to observed wet deposition of sulphate, nitrate and ammonium. Diagnostics and recent literature suggest that this bias may stem from insufficient cloud scavenging of aerosols and gases, and may be improved through the incorporation of multiphase hydrometeor scavenging within the modelling frameworks. The inability of North American models to predict the timing of the seasonal peak in wet ammonium ion deposition (observed maximum was in April, while all models predicted a June maximum) may also relate to the need for multiphase hydrometeor scavenging (absence of snow scavenging in all models employed here). High variability in the relative importance of particulate sulphate, nitrate and ammonium deposition fluxes between models was linked to the use of updated particle dry deposition parameterizations in some models. However, recent literature and further development of some of the models within the ensemble suggests these particulate biases may also be ameliorated via the incorporation of multiphase hydrometeor scavenging. Annual sulphur and nitrogen deposition prediction variability was linked to SO 2 and HNO 3 dry deposition parameterizations, and diagnostic analysis showed that the cuticle and soil deposition pathways dominate the deposition mass flux of these species. Further work improving parameterizations for these deposition pathways should reduce variability in model acidifying gas deposition estimates. The absence of base cation chemistry in some models was shown to be a major factor in positive biases in fine mode particulate ammonium and particle nitrate concentrations. Models employing ammonia bidirectional fluxes had both the largest and the smallest magnitude biases, depending on the model and bidirectional flux algorithm employed. A careful analysis of bidirectional flux models suggests that those with poor NH 3 performance may underestimate the extent of NH 3 emissions fluxes from forested areas. Based on these results, an increased process-research focus is therefore recommended for the following model processes and on observations which may assist in model evaluation and improvement: multiphase hydrometeor scavenging combined with updated particle dry deposition, cuticle and soil deposition pathway algorithms for acidifying gases, base cation chemistry and emissions, and NH 3 bidirectional fluxes. Comparisons with satellite observations suggest that oceanic NH 3 emissions sources should be included in regional chemical transport models. The choice of land use database employed within any given model was shown to significantly influence deposition totals in several instances, and employing a common land use database across chemical transport models and critical load calculations is recommended for future work.

critical loads↗
NASA NTRS1976

Producibility aspects of advanced composites for an L-1011 Aileron

The design of advanced composite aileron suitable for long-term service on transport aircraft includes Kevlar 49 fabric skins on honeycomb sandwich covers, hybrid graphite/Kevlar 49 ribs and spars, and graphite/epoxy fittings. Weight and cost savings of 28 and 20 percent, respectively, are predicted by comparison with the production metallic aileron. The structural integrity of the design has been substantiated by analysis and static tests of subcomponents. The producibility considerations played a key role in the selection of design concepts with potential for low-cost production. Simplicity in fabrication is a major factor in achieving low cost using advanced tooling and manufacturing methods such as net molding to size, draping, forming broadgoods, and cocuring components. A broadgoods dispensing machine capable of handling unidirectional and bidirectional prepreg materials in widths ranging from 12 to 42 inches is used for rapid layup of component kits and covers. Existing large autoclaves, platen presses, and shop facilities are fully exploited.

Van Hamersveld, J.↗
NASA NTRS2002

Mountain-Top-to-Mountain-Top Optical Link Demonstration

A mountain-top-to-mountain-top optical link was demonstrated between JPL's Table Mountain Facility (TMF), Wrightwood, California, and Strawberry Peak (SP), Lake Arrowhead, California, during the months of June, August, and September of 2000. The bidirectional laser link was nearly horizontal at an altitude of 2 km and spanned a range of 46.8 km. The 780-nm beacon laser transmitted from TMF comprised eight co-propagating mutually incoherent laser beams. The normalized variance or scintillation index (SI) of the individual beacon lasers measured by recording the signal received through 8.50-cm-diameter spotting telescopes on three different nights (June 28-30, 2000) was 1.05 +/- 0.2, 1.76 +/- 0.6, and 0.96 +/- 0.24, respectively. These measurements agreed with values predicted by a heuristic model. The SI of the signal received at SP was found to decrease progressively with an increasing number of beams, and a factor of 3 to 3.5 reduction was achieved for all eight beams. The beam divergence determined by mapping out the point spread function of a few of the individual laser footprints received at SP was 85 to 150 microrad, compared to a design goal of 120 microrad. The 852-nm communications laser beam received at TMF through a 60-cm-diameter telescope on the nights of August 4 and September 14 and 15, 2000, yielded SI values of 0.23 +/- 0.04, 0.32 +/- 0.01, and 0.49 +/- 0.18, respectively, where the reduction was attributed to aperture averaging. The probability distribution functions of the received signal at either end, mitigated by multi-beam averaging in one direction and by aperture averaging in the other direction, displayed lognormal behavior. Consequently, the measured fade statistics showed good agreement with a lognormal model.

Biswas, A.↗
NASA NTRS1989

Scatter from optical components; Proceedings of the Meeting, San Diego, CA, Aug. 8-10, 1989

Various papers on scatter from optical components are presented. Individual topics addressed include: BRDF of SiC and Al foam compared to black paint at 3.39 microns, characterization of optical baffle materials, bidirectional transmittance distribution function of several IR materials at 3.39 microns, thermal cycling effects on the BRDF of beryllium mirrors, BTDV of ZnSe with multilayer coatings at 3.39 microns, scattering from contaminated surfaces, cleanliness correlation by BRDF and PFO instruments, contamination effects on optical surfaces, means of eliminating the effects of particulate contamination on scatter measurements of superfine optical surfaces, vacuum BRDF measurement of cryogenic optical surfaces, Monte Carlo simulation of contaminant transport to and deposition on complex spacecraft surfaces, surface particle observation and BRDF predictions, satellite material contaminant optical properties, dark field photographic techniques for documenting optical surface contamination, design of a laboratory study of contaminant film darkening in space, contamination monitoring approaches for EUV space optics.

Stover, John C.↗
NASA NTRS2005

NASA's Next Generation Sunphotometer for Ground-based Remote Sensing Applications

Atmospheric aerosol concentrations and their optical properties, in terms of which cause differential warming/cooling effects in the atmosphere and on the surface, constitute one of the largest sources of uncertainty in current assessments and predictions of global climatic change. This is especially true over the regions of bright-reflecting surface, such as desert and urban areas. Under the name of AERONET since the 90's, Cimel's sunphotometers have been deployed worldwide as the standard instrument for aerosol monitoring network, developed to support NASA, CNES, and NASDA's Earth satellite systems. PREDE's skyradiometers, as deployed in SKYNET, serve the similar role. One of the key ingredients for achieving accurate aerosol retrievals from satellite observations is comprehensive understanding of surface spectral BRF's (Bidirectional Reflectance Factors), defined as a ratio of radiance measurements reflected from a targeted surface and from a spectral-angular featureless referencing plate. Although the weather-resistant, automatic, sun/sky-scanning spectroradiometers enable Frequent measurements of atmospheric aerosol optical properties and precipitable water at remote sites, they are too slow for surface BRF measurements (20-25 seconds per 360 degree scan, in addition to filter wheel rotation time). We have designed a next generation sun photometer whose sensor head has no moving parts. A dedicated detector for each channel enables 12 simultaneous measurements ranging from the UV (380 nm) to shortwave-IR (2.13 micron) regions. The scan platform will be capable of traveling 360 degrees in about 6 seconds. This is sufficient to finish a BRDF scan every 30 degrees in azimuth and 15 degrees in elevation in less than 4 minutes. More details about this instrument will be presented, together with its applications to the aerosol and trace gas studies. The current plan for this instrument is to deploy during the EAST-AIRE (East Asian Study of Tropospheric Aerosols: an International Regional Experiment) and BASE-ASIA (Biomass-burning Aerosols in South East-Asia: Smoke Impact Assessment).

Shu, Peter K.↗
NASA NTRS1997

Bidirectional Brush Seals: Post-Test Analysis

A post-test analysis of a set of inside-diameter/outside-diameter (ID/OD) bidirectional brush seals used in three-port wave rotor tests was undertaken to determine brush bristle and configuration wear, pullout, and rotor coating wear. The results suggest that sharp changes in the pressure profiles were not well reflected in bristle tip configuration patterns or wear. Also, positive-to-negative changes in axial pressure gradients appeared to have little effect on the backing plates. Although the brushes had similar porosities, they had very different unpacked arrays. This difference could explain the departure of experimental data from computational fluid dynamics flow predictions for well-packed arrays at higher pressure drops. The rotor wear led to "car-track" scars (upper and lower wear bands) with a whipped surface between the bands. Those bands may have resulted from bristle stiffening at the fence and gap plates during alternate portions of the rotor cycle. Within the bristle response range the wear surface reflected the pressure distribution effect on bristle motion. No sacrificial metallurgical data were taken. The bristles did wear, with correspondingly more wear on the ID brush configurations than on the OD configurations; the complexity in constructing the ID brush was a factor.

Hendricks, Robert C.↗
DOE OSTI2026

Imputation of urban environmental sensor data using gated attention bidirectional long short-term memory (GA-BiLSTM): methods, performance, and implications

Urban environmental monitoring networks frequently encounter significant data gaps due to sensor malfunctions, environmental disturbances, and communication failures. Reliable approaches to address these gaps are essential for ensuring the continuity and quality of environmental data streams. In this study, we developed a gated attention bidirectional long short-term memory (GA-BiLSTM) model to impute missing data in a dense urban monitoring network. Using observations from the CROCUS network in Chicago, we evaluated GA-BiLSTM against widely used approaches (XGBoost and K-nearest neighbors) under scenarios of both short-term intermittent gaps and prolonged outages. GA-BiLSTM consistently outperformed comparative methods, particularly during extended outages of up to ten days, demonstrating its ability to capture spatiotemporal dependencies across sensor nodes. Beyond performance metrics, feature importance and spatial network analyses highlighted the unexpected but critical predictive role of peripheral rural nodes, underlining their strategic value for maintaining robust urban monitoring systems. These results emphasize that advanced imputation methods can substantially improve the reliability of environmental monitoring networks and support more resilient data infrastructures for urban sustainability.

Data imputation↗
NASA NTRS2021

Positional Dependence of SNPP VIIRS Solar Diffuser BRDF Change Factor: An Empirical Approach

The Earth-observing Visible Infrared Imaging Radiometer Suite (VIIRS) on the Suomi National Polar-orbiting Partnership satellite regularly performs on-orbit radiometric calibration of its reflective solar bands (RSBs), primarily through observations of an onboard sunlit solar diffuser (SD). The on-orbit change of the SD bidirectional reflectance distribution function (BRDF) value, quantified by a numerical factor called the H-factor, is determined by the onboard SD stability monitor. Our previous study showed that the H-factor is solar angle and view direction dependent. In this study, we determine the dependence of the H-factor on the detector SD view footprint location. We fit an empirical model to the NASA Collection 1 SNPP VIIRS Level 1B (L1B) spectral reflectance difference across the detectors in an RSB over uniform Earth scenes of the Libya 4 desert and deep convective clouds. We apply the model predicted SD positional dependent H-factor to calibrate the RSBs. Under this new calibration scheme, the original unreal striping is removed from the homogeneous Libya 4 desert and the deep convective cloud images, as well as the original unreal striping from the Dunhuang desert image. The SD positional dependent H-factor has been used to calculate the SNPP VIIRS RSB radiometric correction factor for the NASA Collection 2.0 SNPP VIIRS L1B products.

SNPP VIIRS↗
NASA NTRS1987

Martian surface analogs: Laboratory spectral studies in the mid infrared

Ground-based telescopic reflectance spectra and analyses of Viking data have led to the conclusion that Martian surface fines are derived from a mafic to ultramafic source material, though the actual composition of these surface fines is still undetermined. A variety of possible compositions were proposed by several authors, however, with salts, particularly sulfates and carbonates, as important components in many of these models. Although salts are predicted components of the Martian surface, they are not identified in telescopic reflectance spectroscopic observations to date. One explanation for the absence of salts in these data is that they are not in quantities large enough to detect. This study was undertaken to determine the detectability of salts in various proposed Martian surface analog mixtures. This study concentrates on the carbonates and sulfate spectral features in the 2.5 to 25 micrometer spectral range because of recent work showing the usefulness of weak bands in the mid infrared for the remote sensing of particulate planetary surfaces. All measurements were made using a Nicolet 5SXC FTIR spectrometer with a bidirectional reflectance attachment, which uses an aluminum mirror as the background against which the sample is compared.

Walsh, P. A.↗
NASA NTRS2017

Using Neural Networks to Improve the Performance of Radiative Transfer Modeling Used for Geometry Dependent Surface Lambertian-Equivalent Reflectivity Calculations

Surface Lambertian-equivalent reflectivity (LER) is important for trace gas retrievals in the direct calculation of cloud fractions and indirect calculation of the air mass factor. Current trace gas retrievals use climatological surface LER's. Surface properties that impact the bidirectional reflectance distribution function (BRDF) as well as varying satellite viewing geometry can be important for retrieval of trace gases. Geometry Dependent LER (GLER) captures these effects with its calculation of sun normalized radiances (I/F) and can be used in current LER algorithms (Vasilkov et al. 2016). Pixel by pixel radiative transfer calculations are computationally expensive for large datasets. Modern satellite missions such as the Tropospheric Monitoring Instrument (TROPOMI) produce very large datasets as they take measurements at much higher spatial and spectral resolutions. Look up table (LUT) interpolation improves the speed of radiative transfer calculations but complexity increases for non-linear functions. Neural networks perform fast calculations and can accurately predict both non-linear and linear functions with little effort.

Geometry Dependent LER (GLER) capture↗
NASA NTRS1993

Dynamic test results for the CASES ground experiment

The Controls, Astrophysics, and Structures Experiment in Space (CASES) Ground Test Facility (GTF) has been developed at Marshall Space Flight Center (MSFC) to provide a facility for the investigation of Controls/Structures Interaction (CSI) phenomena, to support ground testing of a potential shuttle-based CASES flight experiment, and to perform limited boom deployment and retraction dynamics studies. The primary objectives of the ground experiment are to investigate CSI on a test article representative of a Large Space Structure (LSS); provide a platform for Guest Investigators (GI's) to conduct CSI studies; to test and evaluate LSS control methodologies, system identification (ID) techniques, failure mode analysis; and to compare ground test predictions and flight results. The proposed CASES flight experiment consists of a 32 meter deployable/retractable boom at the end of which is an occulting plate. The control objective of the experiment is to maintain alignment of the tip plate (occulter) with a detector located at the base of the boom in the orbiter bay. The tip plate is pointed towards a star, the sun, or the galactic center to collect high-energy X-rays emitted by these sources. The tip plate, boom, and detector comprise a Fourier telescope. The occulting holes in the tip plate are approximately one millimeter in diameter making the alignment requirements quite stringent. Control authority is provided by bidirectional linear thrusters located at the boom tip and Angular Momentum Exchange Devices (AMED's) located at mid-boom and at the tip. The experiment embodies a number of CSI control problems including vibration suppression, pointing a long flexible structure, and disturbance rejection. The CASES GTF is representative of the proposed flight experiment with identical control objectives.

Bukley, Angelia P.↗
NASA NTRS1998

The SGI/Cray T3E: Experiences and Insights

The NASA Goddard Space Flight Center is home to the fifth most powerful supercomputer in the world, a 1024 processor SGI/Cray T3E-600. The original 512 processor system was placed at Goddard in March, 1997 as part of a cooperative agreement between the High Performance Computing and Communications Program's Earth and Space Sciences Project (ESS) and SGI/Cray Research. The goal of this system is to facilitate achievement of the Project milestones of 10, 50 and 100 GFLOPS sustained performance on selected Earth and space science application codes. The additional 512 processors were purchased in March, 1998 by the NASA Earth Science Enterprise for the NASA Seasonal to Interannual Prediction Project (NSIPP). These two "halves" still operate as a single system, and must satisfy the unique requirements of both aforementioned groups, as well as guest researchers from the Earth, space, microgravity, manned space flight and aeronautics communities. Few large scalable parallel systems are configured for capability computing, so models are hard to find. This unique environment has created a challenging system administration task, and has yielded some insights into the supercomputing needs of the various NASA Enterprises, as well as insights into the strengths and weaknesses of the T3E architecture and software. The T3E is a distributed memory system in which the processing elements (PE's) are connected by a low latency, high bandwidth bidirectional 3-D torus. Due to the focus on high speed communication between PE's, the T3E requires PE's to be allocated contiguously per job. Further, jobs will only execute on the user specified number of PE's and PE timesharing is possible but impractical. With a highly varied job mix in both size and runtime of jobs, the resulting scenario is PE fragmentation and an inability to achieve near 100% utilization. SGI/Cray has provided several scheduling and configuration tools to minimize the impact of fragmentation. These tools include PScheD (the political scheduler), GRM (the global resource manager) and NQE (the Network Queuing Environment). Features and impact of these tools will be discussed, as will resulting performance and utilization data. As a distributed memory system, the T3E is designed to be programmed through explicit message passing. Consequently, certain assumptions related to code design are made by the operating system (UNICOS/mk) and its scheduling tools. With the exception of HPF, which does run on the T3E, however poorly, alternative programming styles have the potential to impact the T3E in unexpected and undesirable ways. Several examples will be presented (preceeded with the disclaimer, "Don't try this at home! Violators will be prosecuted!")

Bernard, Lisa Hamet↗
NASA NTRS1987

Photometric properties of lunar terrains derived from Hapke's equation

Hapke's bidirectional reflectance equations provide the most rigorous available description of photometric behavior in terms of physically meaningful parameters. The primary objective of this study was to derive Hapke parameters for the lunar surface from both disk-integrated and disk-resolved photometric data. Hapke's equation was fit to the disk-integrated phase curves and disk-resolved data for dark, average, and bright terrain classes using an iterative, nonlinear least squares algorithm described by Helfenstein. Parameters were initially determined from the disk-integrated data, and the result was applied as a first guess to the iterative solution of parameters for individual terrain classes. Plots are presented of the disk-resolved data normalized to corresponding brightnesses predicted from the disk-integrated solution under the same illumination and viewing geometries. Systematic trends in disk-resolved parameters can be identified. Values for single scattering albedo (w) of the dominantly anorthositic average and bright terrains are significantly larger than the value for the basaltic dark terrains (mare). Values for surge brightness parameters, particle phase function, and average topographic slope angle are also discussed.

Helfenstein, Paul↗
DOE OSTI2024

Control-inspired design and power optimization of an active mechanical motion rectifier based power takeoff for wave energy converters

Ocean waves have high energy density and are persistent and predictable. Yet, converting wave energy to a useable form remains challenging. A significant hurdle is the oscillatory nature of waves resulting in the alternating loads, which necessitate the use of rectification at some stage of the energy conversion. This research effort presents a novel design of active mechanical motion rectifier (AMMR) for the power takeoff (PTO), which provides enhanced controllability and better power performance when compared to passive mechanical motion rectifiers (MMR). Inspired by transistors used in synchronous electrical rectifiers, the proposed design uses controllable electromagnetic clutches in the mechanical transmission to allow active engagement-disengagement control; thus, rectifying the oscillatory motion into a unidirectional rotation for high energy conversion efficiency and allowing the generator in unidirectional rotation to control the bidirectional wave capture structure for maximizing the power output. A semi-analytical computational approach is developed to efficiently evaluate the optimal power achieved using the proposed AMMR-based PTO and active control. It is found that the AMMR-based PTO design yields a higher optimal power than the previous passive MMR design across the wave spectrum. The influences of generator inertia and reactive power are discussed. Furthermore, the effects of control parameters on the power output and the optimal trajectories are analyzed. Wave tank tests with the AMMR prototype demonstrated the effectiveness of AMMR based PTO design and validated the numerical analysis.

16 TIDAL AND WAVE POWER↗
NASA NTRS2016

Impact of Spatial Sampling on Continuity of MODIS-VIIRS Land Surface Reflectance Products: A Simulation Approach

With the increasing need to construct long-term climate-quality data records to understand, monitor, and predict climate variability and change, it is vital to continue systematic satellite measurements along with the development of new technology for more quantitative and accurate observations. The Suomi National Polar-orbiting Partnership mission provides continuity in monitoring the Earths surface and its atmosphere in a similar fashion as the heritage MODIS instruments onboard the National Aeronautics and Space Administrations Terra and Aqua satellites. In this paper, we aim at quantifying the consistency of Aqua MODIS and Suomi-NPP Visible Infrared Imaging Radiometer Suite (VIIRS) Land Surface Reflectance (LSR) and NDVI products as related to their inherent spatial sampling characteristics. To avoid interferences from sources of measurement and/or processing errors other than spatial sampling, including calibration, atmospheric correction, and the effects of the bidirectional reflectance distribution function, the MODIS and VIIRSLSR products were simulated using the Landsat-8s Operational Land Imager (OLI) LSR products. The simulations were performed using the instruments point spread functions on a daily basis for various OLI scenes over a 16-day orbit cycle. It was found that the daily mean differences due to discrepancies in spatial sampling remain below 0.0015 (1) in absolute surface reflectance at subgranule scale (i.e., OLI scene size).We also found that the MODISVIIRS product intercomparisons appear to be minimally impacted when differences in the corresponding view zenith angles (VZAs) are within the range of -15deg to -35deg (VZA(sub v) - VZA(sub m)), where VIIRS and MODIS footprints resemble in size. In general, depending on the spatial heterogeneity of the OLI scene contents, per-grid-cell differences can reach up to 20.Further spatial analysis of the simulated NDVI and LSR products revealed that, depending on the user accuracy requirements for product intercomparisons, spatial aggregations may be used. It was found that if per-grid-cell differences on the order of 10(in LSR or NDVI) are tolerated, the product intercomparisons are expected to be immune from differences in spatial sampling.

VIIRS↗
NASA NTRS2013

Good Practices in Free-energy Calculations

As access to computational resources continues to increase, free-energy calculations have emerged as a powerful tool that can play a predictive role in drug design. Yet, in a number of instances, the reliability of these calculations can be improved significantly if a number of precepts, or good practices are followed. For the most part, the theory upon which these good practices rely has been known for many years, but often overlooked, or simply ignored. In other cases, the theoretical developments are too recent for their potential to be fully grasped and merged into popular platforms for the computation of free-energy differences. The current best practices for carrying out free-energy calculations will be reviewed demonstrating that, at little to no additional cost, free-energy estimates could be markedly improved and bounded by meaningful error estimates. In energy perturbation and nonequilibrium work methods, monitoring the probability distributions that underlie the transformation between the states of interest, performing the calculation bidirectionally, stratifying the reaction pathway and choosing the most appropriate paradigms and algorithms for transforming between states offer significant gains in both accuracy and precision. In thermodynamic integration and probability distribution (histogramming) methods, properly designed adaptive techniques yield nearly uniform sampling of the relevant degrees of freedom and, by doing so, could markedly improve efficiency and accuracy of free energy calculations without incurring any additional computational expense.

Pohorille, Andrew↗
NASA NTRS1997

Measurement and Validation of Bidirectional Reflectance of Space Shuttle and Space Station Materials for Computerized Lighting Models

Task illumination has a major impact on human performance: What a person can perceive in his environment significantly affects his ability to perform tasks, especially in space's harsh environment. Training for lighting conditions in space has long depended on physical models and simulations to emulate the effect of lighting, but such tests are expensive and time-consuming. To evaluate lighting conditions not easily simulated on Earth, personnel at NASA Johnson Space Center's (JSC) Graphics Research and Analysis Facility (GRAF) have been developing computerized simulations of various illumination conditions using the ray-tracing program, Radiance, developed by Greg Ward at Lawrence Berkeley Laboratory. Because these computer simulations are only as accurate as the data used, accurate information about the reflectance properties of materials and light distributions is needed. JSC's Lighting Environment Test Facility (LETF) personnel gathered material reflectance properties for a large number of paints, metals, and cloths used in the Space Shuttle and Space Station programs, and processed these data into reflectance parameters needed for the computer simulations. They also gathered lamp distribution data for most of the light sources used, and validated the ability to accurately simulate lighting levels by comparing predictions with measurements for several ground-based tests. The result of this study is a database of material reflectance properties for a wide variety of materials, and lighting information for most of the standard light sources used in the Shuttle/Station programs. The combination of the Radiance program and GRAF's graphics capability form a validated computerized lighting simulation capability for NASA.

Fletcher, Lauren E.↗