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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 NTRS1996

Optimization Methodology for Unconventional Rocket Nozzle Design

Several current rocket engine concepts such as the bell-annular tripropellant engine, and the linear aerospike being proposed for the X-33, require unconventional three-dimensional rocket nozzles which must conform to rectangular or sector-shaped envelopes to meet integration constraints. These types of nozzles exist outside the current experience database, therefore, development of efficient design methods for these propulsion concepts is critical to the success of launch vehicle programs. Several approaches for optimizing rocket nozzles, including streamline tracing techniques, and the coupling of CFD analysis to optimization algorithms are described. The relative strengths and weaknesses of four classes of optimization algorithms are discussed: Gradient based methods, genetic algorithms, simplex methods, and surface response methods. Additionally, a streamline tracing technique, which provides a very computationally efficient means of defining a three-dimensional contour, is discussed. The performance of the various optimization methods on thrust optimization problems for tripropellant and aerospike concepts is assessed and recommendations are made for future development efforts.

Follett, W.↗
NASA NTRSDate not supplied

Aeroelastic Modeling and CFD Simulation of Wind-Tunnel Scale Aspect Ratio 13.5 Common Research Model

This paper presents an aeroelastic modeling and simulation study of an aspect ratio 13.5 wind-tunnel scale Common Research Model (CRM) with distributed flaps. A vortex-lattice VSPAERO model of the CRM model is developed. A transonic small disturbance/integral boundary layer correction method is implemented in the VSPAERO model to account for the transonic and viscous flow effects. The structural deformation of the CRM model is calculated using a NASTRAN equivalent beam model. The VSPAERO model is coupled to the NASTRAN equivalent beam model to provide a rapid aero-structural analysis. A validation of the VSPAERO aeroelastic model is conducted by comparing the results to FUN3D CFD aeroelastic simulation results. An aerodynamic database is generated using the developed VSPAERO aeroelastic model for the real-time drag optimization and maneuver load alleviation study of the wind-tunnel scale CRM model.

Aeroelastic Modeling↗
NASA NTRS1995

The radiated noise from isotropic turbulence and heated jets

Our understanding of aerodynamic noise has its foundations in the work of Sir James Lighthill (1952), which was the first major advance in acoustics since the pioneering work of Lord Rayleigh in the last century. The combination of Lighthill's theory of aerodynamic noise as applied to turbulent flows and the experimental growing database from the early 1950's was quickly exploited by various jet propulsion engine designers in reducing the noise of jet engines at takeoff and landing to levels marginally acceptable to communities living in the neighborhoods of airports. The success in this noise containment led to the rapid growth of fast economical subsonic civil transport aircraft worldwide throughout the 1960's and has continued to the present day. One important factor in this success story has been the improvements in the engine cycle that have led to both reductions in specific fuel consumption and noise. The second is the introduction of Noise Certification, which specifies the maximum noise levels at takeoff and landing that all aircraft must meet before they can be entered on the Civil Aircraft Register. The growing interest in the development of a new supersonic civil transport to replace 'Concorde' in the early years of the next century has led to a resurgence of interest in the more challenging problem of predicting the noise of hot supersonic jets and developing means of aircraft noise reduction at takeoff and landing to meet the standards now accepted for subsonic Noise Certification. The prediction of aircraft noise to the accuracy required to meet Noise Certification requirements has necessitated reliance upon experimental measurements and empirically derived laws based on the available experimental data bases. These laws have their foundation in the results from Lighthill's theory, but in the case of jet noise, where the noise is generated in the turbulent mixing region with the external ambient fluid, the complexity of the turbulent motion has prevented the full deployment of Lighthill's theory from being achieved. However, the growth of the supercomputer and its applications in the study of the structure of turbulent shear flows in both unbounded and wall bounded flows, which complements and in certain cases extends the work of the few dedicated experimental groups working in this field for the past forty years, provides an opportunity and challenge to accurately predict the noise from jets. Moreover a combination of numerical and laboratory experiments offers the hope that in the not too distant future the physics of noise generation and flow interaction will be better understood and it will then be possible to not only improve the accuracy of noise prediction but also to explore and optimize schemes for noise reduction. The present challenge is to provide time and space accurate numerical databases for heated subsonic and supersonic jets to provide information on the fourth-order space-time covariance of Lighthill's equivalent stress tensor, T(ij), which governs the characteristics of the farfield radiated noise and the total acoustic power. Validation with available experimental databases will establish how close Lighthill's theory is to the accurate prediction of the directivity and spectrum of jet noise and the total acoustic power, and the need, in the applications of the theory, to include the effects of flow-acoustic interaction.

Lilley, G. M.↗
NASA NTRS1998

A Framework for Preliminary Design of Aircraft Structures Based on Process Information

This report discusses the general framework and development of a computational tool for preliminary design of aircraft structures based on process information. The described methodology is suitable for multidisciplinary design optimization (MDO) activities associated with integrated product and process development (IPPD). The framework consists of three parts: (1) product and process definitions; (2) engineering synthesis, and (3) optimization. The product and process definitions are part of input information provided by the design team. The backbone of the system is its ability to analyze a given structural design for performance as well as manufacturability and cost assessment. The system uses a database on material systems and manufacturing processes. Based on the identified set of design variables and an objective function, the system is capable of performing optimization subject to manufacturability, cost, and performance constraints. The accuracy of the manufacturability measures and cost models discussed here depend largely on the available data on specific methods of manufacture and assembly and associated labor requirements. As such, our focus in this research has been on the methodology itself and not so much on its accurate implementation in an industrial setting. A three-tier approach is presented for an IPPD-MDO based design of aircraft structures. The variable-complexity cost estimation methodology and an approach for integrating manufacturing cost assessment into design process are also discussed. This report is presented in two parts. In the first part, the design methodology is presented, and the computational design tool is described. In the second part, a prototype model of the preliminary design Tool for Aircraft Structures based on Process Information (TASPI) is described. Part two also contains an example problem that applies the methodology described here for evaluation of six different design concepts for a wing spar.

Rais-Rohani, Masoud↗
NASA NTRS2009

Comparison of Image Restoration Methods for Lunar Epithermal Neutron Emission Mapping

Orbital measurements of neutrons by the Lunar Exploring Neutron Detector (LEND) onboard the Lunar Reconnaissance Orbiter are being used to quantify the spatial distribution of near surface hydrogen (H). Inferred H concentration maps have low signal-to-noise (SN) and image restoration (IR) techniques are being studied to enhance results. A single-blind. two-phase study is described in which four teams of researchers independently developed image restoration techniques optimized for LEND data. Synthetic lunar epithermal neutron emission maps were derived from LEND simulations. These data were used as ground truth to determine the relative quantitative performance of the IR methods vs. a default denoising (smoothing) technique. We review and used factors influencing orbital remote sensing of neutrons emitted from the lunar surface to develop a database of synthetic "true" maps for performance evaluation. A prior independent training phase was implemented for each technique to assure methods were optimized before the blind trial. Method performance was determined using several regional root-mean-square error metrics specific to epithermal signals of interest. Results indicate unbiased IR methods realize only small signal gains in most of the tested metrics. This suggests other physically based modeling assumptions are required to produce appreciable signal gains in similar low SN IR applications.

McClanahan, T. P.↗
NASA NTRSDate not supplied

Optimizing a Small RNAseq Analysis Pipeline for NASA GeneLab Using Open-Source Tools and Libraries

Small RNA sequencing (small RNAseq) is a powerful tool for studying the regulation of gene expression in various organisms. Small RNAseq has been leveraged in space biology research to study how expression of small RNAs, e.g. micro RNAs (miRNAs), small interfering RNAs (siRNAs), and piwi-interacting RNAs (piRNAs), change upon exposure to the space environment. NASA GeneLab currently hosts small RNAseq raw data derived from space-relevant experiments on the Open Science Data Repository (OSDR). To maximize the accessibility of these data to the scientific community, in addition to hosting raw data, which is only interpretable by bioinformaticians, GeneLab plans to process all small RNAseq datasets and make those processed data available to the scientific community via the OSDR. In this study, we present the development of the GeneLab standardized pipeline for processing small RNAseq datasets. Using human, plant, and synthetic small RNAseq datasets, we interrogate various open-source software and publicly available databases to evaluate their accuracy and reproducibility in each step of the pipeline. For quality control and adapter detection and trimming, we evaluated TrimGalore!, FASTX, SeqKit, and DNApi methods to optimize alignment to reference genomes. We compared BWA, Bowtie, and Bowtie2 to determine the optimal alignment tool. For each alignment tool we also assessed various reference databases, including Ensembl reference genomes and different types of small RNA reference databases, including genome, hairpin, and miRNA references from the miRbase and MirGeneDB databases. To quantify the aligned data, we compared SAMtools, HTSeq, and RSEM for counting alignment events from each alignment tool used. Finally, we evaluated various tools, including DESeq2 and EdgeR, for data normalization and subsequent differential expression analysis. We will present the results from our comparative analyses for each pipeline step and propose a consensus pipeline for processing small RNAseq data derived from various organisms exposed to the space environment.

SmallRNAseq, NASA GeneLab, quality control, adapte↗
NASA NTRS2008

James Webb Space Telescope - Applying Lessons Learned to I&T

The James Webb Space Telescope (JWST) is part of a new generation of spacecraft acquiring large data volumes from remote regions in space. To support a mission such as the JWST, it is imperative that lessons learned from the development of previous missions such as the Hubble Space Telescope and the Earth Observing System mission set be applied throughout the development and operational lifecycles. One example of a key lesson that should be applied is that core components, such as the command and telemetry system and the project database, should be developed early, used throughout development and testing, and evolved into the operational system. The purpose of applying lessons learned is to reap benefits in programmatic or technical parameters such as risk reduction, end product quality, cost efficiency, and schedule optimization. In the cited example, the early development and use of the operational command and telemetry system as well as the establishment of the intended operational database will allow these components to be used by the developers of various spacecraft components such that development, testing, and operations will all use the same core components. This will reduce risk through the elimination of transitions between development and operational components and improve end product quality by extending the verification of those components through continual use. This paper will discuss key lessons learned that have been or are being applied to the JWST Ground Segment integration and test program.

Johns, Alan↗
NASA NTRSDate not supplied

Recommended DSMC Collision Model Parameters for Planetary Entry

Hybrid simulation frameworks combining Computational Fluid Dynamics (CFD) and Direct Simulation Monte Carlo (DSMC) are frequently employed to efficiently perform high-fidelity simulations of environments consisting of both continuum and rarified flow. DSMC is a stochastic, particle-based method which solves the fundamental Boltzmann equation and is therefore necessary for high-Knudsen flow where continuum-based assumptions governing CFD break down. However, the DSMC methodology is generally computationally inefficient to model the continuum regime. In a CFD/DSMC hybrid approach, obtaining an accurate, high-fidelity solution hinges on the consistent treatment of transport properties and the thermo-chemical models employed within the two solvers. In principle, in regions where CFD and DSMC are both employed, the same gas mixture under the same conditions should have the same properties, regardless of simulation type. Observed differences should be due to non-equilibrium processes, rather than differences in physical models. The goal of this work is to provide a comprehensive DSMC transport database encompassing the vast majority of known gas species encountered during Earth or other planetary atmospheric entry. This goal is largely possible due to recently performed ab initio quantum chemistry calculations. Combined with other high-fidelity data, the planned database will consist of collision integral data for over 200 neutral and ionized species and over 20000 binary collisions. From these collision integrals, Nelder-Mead optimization is used to compute collision-specific Variable Soft Sphere (VSS) collision model parameters, fitted from 300 K to 20000 K. Initial comparisons of transport properties of relevant equilibrium gas mixtures show great agreement between CFD and DSMC-derived results. The completed database can be readily applied to model binary collisions of any gas mixture containing the included species over the specified temperature range, making it a valuable tool for future planetary probe modeling efforts. An example is shown below in Fig. 1. Equilibrium mixture transport properties for a 35-species mixture composed originally of 10% air and 90% pyrolysis species of a carbon-phenolic ablator material [4] are computed using both fitted VSS Parameters and the original CFD collision integral values. Deviations in computed properties between the two approaches are less than 5% for the entire temperature range.

M. R. Gosma↗
NASA NTRS1991

Space transfer vehicle concepts and requirements study. Volume 1: Executive summary

A description of the study in terms of background, objectives, and issues is provided. NASA is currently studying new initiatives of space exploration involving both piloted and unpiloted missions to destinations throughout the solar system. Many of these missions require substantial improvements in launch vehicle and upper stage capabilities. This study provides a focused examination of the Space Transfer Vehicles (STV) required to perform these missions using the emerging national launch vehicle definition, the Space Station Freedom (SSF) definition, and the latest mission scenario requirements. The study objectives are to define preferred STV concepts capable of accommodating future exploration missions in a cost-effective manner, determine the technology development (if any) required to perform these missions, and develop a decision database of various programmatic approaches for the development of the STV family of vehicles. Special emphasis was given to examining space basing (stationing reusable vehicles at a space station), examining the piloted lunar mission as a primary design mission, and restricting trade studies to the high-performance, near-term cryogenics (LO2/LH2) as vehicle propellant. The study progressed through three distinct 6-month phases. The first phase concentrated on supporting a NASA 3 month definition of exploration requirements (the '90-day study') and during this phase developed and optimized the space-based point-of-departure (POD) 2.5-stage lunar vehicle. The second phase developed a broad decision database of 95 different vehicle options and transportation architectures. The final phase chose the three most cost-effective architectures and developed point designs to carry to the end of the study. These reference vehicle designs are mutually exclusive and correspond to different national choices about launch vehicles and in-space reusability. There is, however, potential for evolution between concepts.

Weber, Gary A.↗
NASA NTRS2012

NASA Tech Briefs, November 2012

The topics include: Visual System for Browsing, Analysis, and Retrieval of Data (ViSBARD); Time-Domain Terahertz Computed Axial Tomography NDE System; Adaptive Sampling of Time Series During Remote Exploration; A Tracking Sun Photometer Without Moving Parts; Surface Temperature Data Analysis; Modular, Autonomous Command and Data Handling Software with Built-In Simulation and Test; In-Situ Wire Damage Detection System; Amplifier Module for 260-GHz Band Using Quartz Waveguide Transitions; Wideband Agile Digital Microwave Radiometer; Buckyball Nucleation of HiPco Tubes; FACT, Mega-ROSA, SOLAROSA; An Integrated, Layered-Spinel Composite Cathode for Energy Storage Applications; Engineered Multifunctional Surfaces for Fluid Handling; Polyolefin-Based Aerogels; Adjusting Permittivity by Blending Varying Ratios of SWNTs; Gravity-Assist Mechanical Simulator for Outreach; Concept for Hydrogen-Impregnated Nanofiber/Photovoltaic Cargo Stowage System; DROP: Durable Reconnaissance and Observation Platform; Developing Physiologic Models for Emergency Medical Procedures Under Microgravity; Spectroscopic Chemical Analysis Methods and Apparatus; Low Average Sidelobe Slot Array Antennas for Radiometer Applications; Motion-Corrected 3D Sonic Anemometer for Tethersondes and Other Moving Platforms; Water Treatment Systems for Long Spaceflights; Microchip Non-Aqueous Capillary Electrophoresis (MicronNACE) Method to Analyze Long-Chain Primary Amines; Low-Cost Phased Array Antenna for Sounding Rockets, Missiles, and Expendable Launch Vehicles; Mars Science Laboratory Engineering Cameras; Seismic Imager Space Telescope; Estimating Sea Surface Salinity and Wind Using Combined Passive and Active L-Band Microwave Observations; A Posteriori Study of a DNS Database Describing Super critical Binary-Species Mixing; Scalable SCPPM Decoder; QuakeSim 2.0; HURON (HUman and Robotic Optimization Network) Multi-Agent Temporal Activity Planner/Scheduler; MPST Software: MoonKommand

Source record↗
NASA NTRS2013

Classification of Dust Days by Satellite Remotely Sensed Aerosol Products

Considerable progress in satellite remote sensing (SRS) of dust particles has been seen in the last decade. From an environmental health perspective, such an event detection, after linking it to ground particulate matter (PM) concentrations, can proxy acute exposure to respirable particles of certain properties (i.e. size, composition, and toxicity). Being affected considerably by atmospheric dust, previous studies in the Eastern Mediterranean, and in Israel in particular, have focused on mechanistic and synoptic prediction, classification, and characterization of dust events. In particular, a scheme for identifying dust days (DD) in Israel based on ground PM10 (particulate matter of size smaller than 10 nm) measurements has been suggested, which has been validated by compositional analysis. This scheme requires information regarding ground PM10 levels, which is naturally limited in places with sparse ground-monitoring coverage. In such cases, SRS may be an efficient and cost-effective alternative to ground measurements. This work demonstrates a new model for identifying DD and non-DD (NDD) over Israel based on an integration of aerosol products from different satellite platforms (Moderate Resolution Imaging Spectroradiometer (MODIS) and Ozone Monitoring Instrument (OMI)). Analysis of ground-monitoring data from 2007 to 2008 in southern Israel revealed 67 DD, with more than 88 percent occurring during winter and spring. A Classification and Regression Tree (CART) model that was applied to a database containing ground monitoring (the dependent variable) and SRS aerosol product (the independent variables) records revealed an optimal set of binary variables for the identification of DD. These variables are combinations of the following primary variables: the calendar month, ground-level relative humidity (RH), the aerosol optical depth (AOD) from MODIS, and the aerosol absorbing index (AAI) from OMI. A logistic regression that uses these variables, coded as binary variables, demonstrated 93.2 percent correct classifications of DD and NDD. Evaluation of the combined CART-logistic regression scheme in an adjacent geographical region (Gush Dan) demonstrated good results. Using SRS aerosol products for DD and NDD, identification may enable us to distinguish between health, ecological, and environmental effects that result from exposure to these distinct particle populations.

satellite remote sensing↗
NASA NTRSDate not supplied

Suited User Incident Tracking System

The Suited User Incident Tracking System (SUITS) tracks all suited exposures during terrestrial analog simulations and trainings with the objective of recording any related issues, pains, or discomforts that arise from the exposure. This information is vital for informing where, how, and why issues are occurring during suited extravehicular activity (EVA) training and operations. The outputs of SUITS will be the foundation for the newly formed Suited Anomaly Assessment Team (SAAT) which consists of a broad range of EVA stakeholders including suit engineers, biomechanists, ergonomists, flight surgeons, athletic trainers, and physiologists. This team has been formed to provide robust, wholistic solutions to suit anomalies and issues identified by SUITS. SUITS data collected from September 2017 to June 2022 was analyzed for issue frequency and severity for each body location and plotted to visualize where issues were occurring. Clustering techniques using a k-modes approach were also applied to the data set to generate profiles of populations that experienced issues in the suit and populations that did not. A key finding identified by the SUITs analysis was that suited issues translate from predominantly upper body areas in microgravity space suits and associated analog simulations to lower body areas in planetary space suits and analog simulations. In addition, specific injury frequency and severity metrics were identified that will help drive requirements for commercially provided space suits. The SAAT will continue to meet on a biannual basis to identify trends in issues and injuries from the SUITS database to evaluate and develop solution strategies where needed for the purposes of suit design, EVA operations optimization, injury characterization and mitigation, and personalized improvements for human-suit interactions.

K. Dolick↗
NASA NTRS2023

Recalibration of the Sunspot-Number: Status Report

We report progress on the ongoing recalibration of the Wolf sunspot number (S N ) and group-sunspot number (G N ) following the release of version 2.0 of S N in 2015. This report constitutes both an update of the efforts reported in the 2016 Topical Issue of Solar Physics and a summary of work by the International Space Science Institute (ISSI) International Team formed in 2017 to develop optimal S N and G N reconstruction methods while continuing to expand the historical sunspot-number database. Significant progress has been made on the database side while more work is needed to bring the various proposed S N and (primarily) G N reconstruction methods closer to maturity, after which the new reconstructions (or combinations thereof) can be compared with (a) “benchmark” expectations for any normalization scheme (e.g., a general increase in observer normalization factors going back in time), and (b) independent proxy data series such as F10.7 and the daily range of variations of Earth’s undisturbed magnetic field. New versions of the underlying databases for S N and G N will shortly become available for years through 2022 and we anticipate the release of the next versions of these two time series in 2024.

F. Clette↗
NASA NTRS1996

Application of Optimization Techniques to Design of Unconventional Rocket Nozzle Configurations

Several current rocket engine concepts such as the bell-annular tri-propellant engine, and the linear aerospike being proposed for the X-33 require unconventional three dimensional rocket nozzles which must conform to rectangular or sector shaped envelopes to meet integration constraints. These types of nozzles exist outside the current experience database, therefore, the application of efficient design methods for these propulsion concepts is critical to the success of launch vehicle programs. The objective of this work is to optimize several different nozzle configurations, including two- and three-dimensional geometries. Methodology includes coupling computational fluid dynamic (CFD) analysis to genetic algorithms and Taguchi methods as well as implementation of a streamline tracing technique. Results of applications are shown for several geometeries including: three dimensional thruster nozzles with round or super elliptic throats and rectangualar exits, two- and three-dimensional thrusters installed within a bell nozzle, and three dimensional thrusters with round throats and sector shaped exits. Due to the novel designs considered for this study, there is little experience which can be used to guide the effort and limit the design space. With a nearly infinite parameter space to explore, simple parametric design studies cannot possibly search the entire design space within the time frame required to impact the design cycle. For this reason, robust and efficient optimization methods are required to explore and exploit the design space to achieve high performance engine designs. Five case studies which examine the application of various techniques in the engineering environment are presented in this paper.

Follett, W.↗
NASA NTRS2007

Analytical Approach for Estimating Preliminary Mass of ARES I Crew Launch Vehicle Upper Stage Structural Components

In January 2004, President Bush gave the National Aeronautics and Space Administration (NASA) a vision for Space Exploration by setting our sight on a bold new path to go back to the Moon, then to Mars and beyond. In response to this vision, NASA started the Constellation Program, which is a new exploration launch vehicle program. The primary mission for the Constellation Program is to carry out a series of human expeditions ranging from Low Earth Orbit to the surface of Mars and beyond for the purposes of conducting human exploration of space, as specified by the Vision for Space Exploration (VSE). The intent is that the information and technology developed by this program will provide the foundation for broader exploration activities as our operational experience grows. The ARES I Crew Launch Vehicle (CLV) has been designated as the launch vehicle that will be developed as a "first step" to facilitate the aforementioned human expeditions. The CLV Project is broken into four major elements: First Stage, Upper Stage Engine, Upper Stage (US), and the Crew Exploration Vehicle (CEV). NASA's Marshall Space Flight Center (MSFC) is responsible for the design of the CLV and has the prime responsibility to design the upper stage of the vehicle. The US is the second propulsive stage of the CLV and provides CEV insertion into low Earth orbit (LEO) after separation from the First Stage of the Crew Launch Vehicle. The fully integrated Upper Stage is a mix of modified existing heritage hardware (J-2X Engine) and new development (primary structure, subsystems, and avionics). The Upper Stage assembly is a structurally stabilized cylindrical structure, which is powered by a single J-2X engine which is developed as a separate Element of the CLV. The primary structure includes the load bearing liquid hydrogen (LH2) and liquid oxygen (LOX) propellant tanks, a Forward Skirt, the Intertank structure, the Aft Skirt and the Thrust Structure. A Systems Tunnel, which carries fluid and electrical power functions to other Elements of the CLV, is included as secondary structure. The MSFC has an overall responsibility for the integrated US element as well as structural design an thermal control of the fuel tanks, intertank, interstage, avionics, main propulsion system, Reaction Control System (RCS) for both the Upper Stage and the First Stage. MSFC's Spacecraft and Vehicle Department, Structural and Analysis Design Division is developing a set of predicted mass of these elements. This paper details the methodology, criterion and tools used for the preliminary mass predictions of the upper stage structural assembly components. In general, weight of the cylindrical barrel sections are estimated using the commercial code Hypersizer, whereas, weight of the domes are developed using classical solutions. HyperSizer is software that performs automated structural analysis and sizing optimization based on aerospace methods for strength, stability, and stiffness. Analysis methods range from closed form, traditional hand calculations repeated every day in industry to more advanced panel buckling algorithms. Margin-of-safety reporting for every potential failure provides the engineer with a powerful insight into the structural problem. Optimization capabilities include finding minimum weight panel or beam concepts, material selections, cross sectional dimensions, thicknesses, and lay-ups from a library of 40 different stiffened and sandwich designs and a database of composite, metallic, honeycomb, and foam materials. Multiple different concepts (orthogrid, isogrid, and skin stiffener) were run for multiple loading combinations of ascent design load with and with out tank pressure as well as proof pressure condition. Subsequently, selected optimized concept obtained from Hypersizer runs was translated into a computer aid design (CAD) model to account for the wall thickness tolerance, weld land etc for developing the most probable weight of the components. The flow diram summarizes the analysis steps used in developing these predicted mass.

Aggarwal, Pravin↗
NASA NTRS2021

Machine Learning the COSMO Model for Predicting Thermodynamics of Electrolyte Mixtures

Bottom-up design of electrolyte mixtures for battery systems requires predicting macro thermodynamic properties from molecular constituents. For instance, molten salt electrolyte batteries require conditions far above room temperature to operate. Therefore, discovering mixtures with increasingly lower eutectic melting points is desirable. A model that can approximate chemical activity is a valuable tool to search through the vast compositional design space. Machine learning can predict properties of materials such as vibrational free energies, electronic energy gaps, and thermal conductivities. Moreover, they can learn physical models such as interatomic potentials. The COSMO-SAC model uses theory and empirical parameterization to predict liquid-vapor and liquid-solid properties using first-principles calculations. However, obtaining activity coefficients required for parameterizing the COSMO-SAC model is costly and limited to a select chemical space. In this work, we explored if machine learning methods could improve the COSMO-SAC model and bridge density functional theory calculations to liquid phase thermodynamic properties. Our data-driven approach uses existing databases for sigma-profiles of organic solvents and reconciles their methodological differences via ensemble averaging. First, an optimal machine learning model is constructed for each dataset. Our machine learning algorithms use the sigma-profile as an input feature to predict binary mixtures' activity coefficients using multi-output regression. Each dataset uses different choices of functionals, methods, and basis sets. Therefore, our ensemble model attempts to predict corrected activity coefficients given the combination of all the model outputs. The activity coefficients used for training are generated using the COSMO-SAC model. This approach enables the extraction of meaningful information from the existing datasets to improve the COSMO-SAC model for obtaining thermodynamic properties of electrolyte mixtures. With the liquid phase activities, we can identify electrolyte mixtures that meet desired phase equilibria conditions.

Thermodynamics↗
NASA NTRS1994

TOAD Gateway

TOAD Gateway is interactive software tool for converting data files to and from variety of file formats. Currently reads and writes following file formats: TOAD; Standard Interface File (SIF); Program to Optimize Simulated Trajectories (POST) input; Comma Separated Value and Tab Separated Value, common in PC and Macintosh spreadsheet and database packages; and general free format. Additional modules for accommodating other formats easily developed and installed. Companion program, TOAD Editor (LAR-14423), manipulates contents of TOAD files and extracts selected subsets of data. TOAD Gateway written in FORTRAN 77.

Bingel, Bradford D.↗
NASA NTRS2011

Spatial Query for Planetary Data

Science investigators need to quickly and effectively assess past observations of specific locations on a planetary surface. This innovation involves a location-based search technology that was adapted and applied to planetary science data to support a spatial query capability for mission operations software. High-performance location-based searching requires the use of spatial data structures for database organization. Spatial data structures are designed to organize datasets based on their coordinates in a way that is optimized for location-based retrieval. The particular spatial data structure that was adapted for planetary data search is the R+ tree.

Shams, Khawaja S.↗