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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
DOE OSTI2019

Evidence for non-electrostatic interactions between a pyrophosphate-functionalized uranyl peroxide nanocluster and iron (hydr)oxide minerals

We report the terminal oxygen atoms of the pyrophosphate groups in the uranyl peroxide nanocluster U 24 Pp 12 ([(UO 2 ) 24 (O 2 ) 24 (P 2 O 7 ) 12 ] 48- ) are not fully satisfied by bond valence considerations and can become protonated. This functionality could allow for specific interactions with mineral surfaces, as opposed to the electrostatically-driven interactions observed between non-functionalized uranyl peroxide nanoclusters and mineral surfaces. The sorption of U 24 Pp 12 to goethite and hematite was studied using batch sorption experiments as a function of U 24 Pp 12 concentration, mineral concentration, and pH. A suite of spectroscopic techniques, scanning electron microscopy, and electrophoretic mobility measurements were used to examine the minerals before and after reaction with U 24 Pp 12 , leading to a proposed conceptual model for U 24 Pp 12 interactions with goethite. The governing rate laws were determined and compared to those previously determined for a non-functionalized uranyl peroxide nanocluster. The rate of uranyl peroxide nanocluster sorption depends on the charge density and functionalized component of the uranyl peroxide cage. Electrophoretic mobility and attenuated total reflectance Fourier transform infrared spectroscopy analyses show that an inner-sphere complex forms between the U 24 Pp 12 cluster and the goethite surface through the terminal pyrophosphate groups, leading to a proposed conceptual model in which U 24 Pp 12 interacts with the triply-coordinated reactive sites on the (110) plane of goethite. Finally, these results demonstrate that the behavior of U 24 Pp 12 at the iron (hydr)oxide-water interface is unique relative to interactions of the uranyl ion and non-functionalized uranyl peroxide nanoclusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A Roadmap for the Future of Systems Biology in Cancer Research

Cancer systems biology seeks to understand how cancer arises as a system of interconnected molecules, cells, and tissues, with the goal of understanding, predicting, and controlling the disease. In the last decade, the field has rapidly grown as advances in experimental, computational, and analytic technologies have improved our ability to capture and recapitulate the complexities of cancer at multiple scales. However, the field’s promise to understand how specific molecular changes give rise to altered cancer outcomes remains incompletely fulfilled. Fortunately, an opportunity exists to accelerate progress by better coordinating modeling and data-gathering efforts across the cancer systems biology community. This will create the foundation for building accurate, multiscale cancer models that can better predict and identify improved therapeutic interventions. Here, in this study, we outline some of the current challenges in cancer systems biology research, how they can be addressed, and actions that the community can take to accelerate progress in the field.

Modeling & Simulation↗
DOE OSTI2022

Overview of the MOSAiC expedition—Atmosphere

With the Arctic rapidly changing, the needs to observe, understand, and model the changes are essential. To support these needs, an annual cycle of observations of atmospheric properties, processes, and interactions were made while drifting with the sea ice across the central Arctic during the Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition from October 2019 to September 2020. An international team designed and implemented the comprehensive program to document and characterize all aspects of the Arctic atmospheric system in unprecedented detail, using a variety of approaches, and across multiple scales. These measurements were coordinated with other observational teams to explore cross-cutting and coupled interactions with the Arctic Ocean, sea ice, and ecosystem through a variety of physical and biogeochemical processes. This overview outlines the breadth and complexity of the atmospheric research program, which was organized into 4 subgroups: atmospheric state, clouds and precipitation, gases and aerosols, and energy budgets. Atmospheric variability over the annual cycle revealed important influences from a persistent large-scale winter circulation pattern, leading to some storms with pressure and winds that were outside the interquartile range of past conditions suggested by long-term reanalysis. Similarly, the MOSAiC location was warmer and wetter in summer than the reanalysis climatology, in part due to its close proximity to the sea ice edge. The comprehensiveness of the observational program for characterizing and analyzing atmospheric phenomena is demonstrated via a winter case study examining air mass transitions and a summer case study examining vertical atmospheric evolution. Overall, the MOSAiC atmospheric program successfully met its objectives and was the most comprehensive atmospheric measurement program to date conducted over the Arctic sea ice. The obtained data will support a broad range of coupled-system scientific research and provide an important foundation for advancing multiscale modeling capabilities in the Arctic.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Engineering Anaerobic Gut Fungi for Lignocellulose Breakdown

Biofuels derived from plant biomass (lignocellulose) are attractive alternatives to petroleum-based products, as they avoid many of the economic and environmental problems that plague traditional energy sources. Breakdown of plant waste into simple sugars would translate into the production of renewable fuels via microbial fermentation. However, existing technologies are insufficient to allow for industrial-scale production of these products due to difficulties associated with the recalcitrance of crude lignin-rich biomass, and the high cost/poor performance of known cellulolytic enzymes (cellulases). Therefore, there is a critical need to develop new technologies to break down lignocellulosic biomass into fermentable sugars for downstream fuel development. Towards this goal, much can be learned by studying how anaerobic microbes depolymerize lignocellulose in biomass-rich environments, such as the digestive tract of large herbivores. Anaerobic gut fungi are native to the gut and rumen of these animals, where they have evolved unique abilities to break down lignocellulosic biomass through invasive growth and the secretion of powerful enzymes. The goal of this project was to engineer anaerobic gut fungi as novel platform organisms for biofuel production from plant material. To accomplish this goal, a panel of anaerobic fungi was isolated form different herbivores and screened for their ability to degrade lignocellulose. Four novel strains were isolated and genetically sequenced, including Piromyces finnis, Neocallimastix californiae, Anaeromyces robustus, and Caecomyces churrovis. Transcriptomic and genomic characterization of these anaerobic fungi revealed that they harbor the largest collection of biomass-degrading enzymes of any sequenced fungus, and delineated the basic metabolic networks that govern lignocellulose hydrolysis within anaerobic fungi, RNA sequencing enabled the dynamics and mechanism associated with carbon catabolite repression to be delineated, which revealed how important enzyme groups are coordinated during breakdown. Through cluster analysis, a set of putative novel enzymes associated with lignocellulose breakdown was discovered, which also revealed a set of proteins critical to the formation of fungal cellulosomes (multi-enzyme complexes). Using this information, genetic transformation strategies to manipulate gut fungi were developed, which would endow them with enhanced functionality against a range of industrially relevant substrates. Collectively, this information will establish the molecular framework for anaerobic fungal hydrolysis, and will guide in the development of lignocellulosic biofuels.

09 BIOMASS FUELS↗
DOE OSTI2020

DECOVALEX-2019 (Task E Final Report)

The DECOVALEX Project is an on-going international research collaboration, established in 1992, to advance the understanding and modeling of coupled Thermal (T), Hydrological (H), Mechanical (M) and Chemical (C) processes in geological in geological systems. DECOVALEX was initially motivated by the recognition that prediction of these coupled effects is an essential part of the performance and safety assessment of geologic disposal systems for radioactive waste and spent nuclear fuel. Later it was realized that these processes also play a critical role in other subsurface engineering activities, such as subsurface CO 2 storage, enhanced geothermal systems, and unconventional oil and gas production through hydraulic fracturing. Research teams from many countries (e.g., Canada, China, Czech Republic, Finland, France, Germany, Japan, Republic of Korea, Spain, Sweden, Switzerland, Taiwan, United Kingdom, and the United States) various institutions have participated in the DECOVALEX Project over the years, providing a wide range of perspectives and solutions to these complex problems. These institutions represent radioactive waste management organizations, national research institutes, regulatory agencies, universities, as well as industry and consulting groups. This document is the final report of Task E which was proposed and coordinated by Andra, the National Radioactive Waste Management Agency in France, presenting the technical definitions of the problems studied, approaches applied, achievements made and outstanding issues for future research. The purpose of Task E of the DECOVALEX-2019 project is to investigate upscaling THM modelling from small-scale experiments (some cubic meters) to full-scale experiments (some ten cubic meters) and finally to the scale of the waste repository (cubic kilometers). To achieve this aim, the data of two in-situ heating experiments performed by Andra (the French National Radioactive Waste Management Agency) in the Meuse/Haute-Marne Underground Research Laboratory (MHM URL) have formed the basis for the understanding of the THM behavior of the COx at different scales. The first experiment provided the reference values of the THM parameters by means of a calibration exercise and they were used for a blind prediction and an interpretative analysis of the second one.

58 GEOSCIENCES↗
NASA NTRS1975

Coordinate transformation and truncation for rotating spacecraft with flexible appendages

The analytical structures of alternative coordinate transformations for the variables that characterize the deformations of finite element models of flexible appendages on rotating spacecraft are examined. Particular emphasis is given to the truncation operations that are essential for efficient numerical simulations of flexible spacecraft, due to the necessarily large number of coordinates employed in a finite element description. A theorem is developed which establishes necessary conditions for the commutativity of the required truncation and inversion operations. The recommended alternative for the rotating elastic appendage is a complex transformation with previously published orthogonality properties, which permit the derivation in this paper of a relatively simple explicit set of transformed and truncated equations of modal vibration in real variables.

Likins, P.↗
NASA NTRS1981

Asymptotic form of the longitudinal correlation function for isotropic homogeneous turbulence

An asymptotic form is derived for the longitudinal correlation function for isotropic homogeneous turbulence in an incompressible fluid governed by the Navier-Stokes equation. The result is obtained from an analysis of the algebraic-differential structure of the two-point correlation tensor contained in the complex-valued Fourier transform of the probability measure over the turbulence ensemble, which reveals that the Hopf characteristic functional (the complex-valued Fourier transform of the probability measure) satisfies the Fourier interference inequality. Consequences of the expression obtained, in which the correlation function is a positive definite function of the inverse cube of the spatial coordinate as it approaches infinity, are shown to include the nonexistence of the Loitsianskii invariant, and the solution is shown to be consistent with empirical formulas.

Rosen, G.↗
NASA NTRS1982

Three dimensional flow computations in a turbine scroll

The compressible three dimensional inviscid flow in the scroll and vaneless nozzle of radial inflow turbines is analyzed. A FORTRAN computer program for the numerical solution of this complex flow field using the finite element method is presented. The program input consists of the mass flow rate and stagnation conditions at the scroll inlet and of the finite element discretization parameters and nodal coordinates. The output includes the pressure, Mach number and velocity magnitude and direction at all the nodal points.

Hamed, A.↗
NASA NTRS1986

A review of modelling techniques for the open and closed-loop dynamics of large space systems

This paper reviews the steps in the development of mathematical models that can be used to simulate the in-orbit dynamic behavior of large flexible systems. A general continuum formulation is compared with the hybrid coordinate formulation and also a finite element representation of the total system. A review of structural analysis routines emphasizes the use of computer generated graphics to help understand the different modal elastic shape functions of complex systems. Numerical techniques employed to synthesize shape and attitude control laws are summarized. Finally, the modeling of environmental disturbance torques due to the interaction of solar radiation pressure on vibrating and thermally deflected systems is discussed.

Bainum, Peter M.↗
NASA NTRS1996

Development of the command data system and ground software for the SEDSAT-1 microsatellite

SEDSAT-1 is designed to be a low cost scientific satellite which is to be used to perform a minimum of five tasks which include: (1) the acquisition of a number of important parameters associated with the tethering processes from the payloads perspective (such as accelerations incurred and imaging data of the tether during deployment), (2) to act as a remote sensing platform for making measurements of the Earth's Atmosphere (allowing research to be performed in such areas as vertical lightning observation, visible light spectrography, and cloud cover studies, (3) to act as a general purpose amateur radio communication satellite relaying information back to earth, (4) to demonstrate the feasibility of the deployment in low earth orbit of advanced technology such as the Gallium Arsenide Solar Cells, Nickel Metal Hydride batteries, and multi-chip module technology and, (5) to support student's active participation in applying the disciplines of engineering and science to space-based hardware platforms. The project includes the Three-axis Accelerometer System, TAS, Experiment which is designed to report the accelerations that the satellite undergoes during the tethering operations and during the second phase of the mission when the free floating satellite comes in contact with orbit debris. The SEASIS (SEDS Earth, Atmosphere, and Space Imaging System) is another SEDSAT experiment designed to provide images of the tether during its deployment and the earth during the second phase of the mission. To control these experiments and virtually all other satellite operations the Command Data System, CDS is employed. This system utilizes a moderate complexity micro-controller controlled by tasks operating under a real-time operating system to dynamically monitor and control the satellite. The scope of this researchers efforts has been in the general area of coordinating and assisting the student researchers with the development of the CDS and ground station interfaces. This included the low level CDS hardware design and the formulization of a general software plan and schedule for both the CDS and ground station portions of the project.

Wells, B. Earl↗
NASA NTRS2000

A Characterization of the Terrestrial Environment of Kodiak Island, Alaska for the Design, Development and Operation of Launch Vehicles

A quantitative characterization of the terrestrial environment is an important component in the success of a launch vehicle program. Environmental factors such as winds, atmospheric thermodynamics, precipitation, fog, and cloud characteristics are among many parameters that must be accurately defined for flight success. The National Aeronautics and Space Administration (NASA) is currently coordinating weather support and performing analysis for the launch of a NASA payload from a new facility located at Kodiak Island, Alaska in late 2001 (NASA, 1999). Following the first launch from the Kodiak Launch Complex, an Air Force intercontinental ballistic missile on November 5, 1999, the site's developer, the Alaska Aerospace Development Corporation (AADC), is hoping to acquire a sizable share of the many launches that will occur over the next decade. One such customer is NASA, which is planning to launch the Vegetation Canopy Lidar satellite aboard an Athena I rocket, the first planned mission to low earth orbit from the new facility. To support this launch, a statistical model of the atmospheric and surface environment for Kodiak Island, AK has been produced from rawinsonde and surface-based meteorological observations for use as an input to future launch vehicle design and/or operations. In this study, the creation of a "reference atmosphere" from rawinsonde observations is described along with comparisons between the reference atmosphere and existing model representations for Kodiak. Meteorological conditions that might result in a delay on launch day (cloud cover, visibility, precipitation, etc.) are also explored and described through probabilities of launch by month and hour of day. This atmospheric "mission analysis" is also useful during the early stages of a vehicle program, when consideration of the climatic characteristics of a location can be factored into vehicle designs. To be most beneficial, terrestrial environment definitions should a) be available at the inception of the program and based on the desired operational performance of the launch vehicle, b) be issued under the signature of the program manager and be part of the controlled program definition and requirements documentation, and c) specify the terrestrial environment for all phases of activity including prelaunch, launch, ascent, on-orbit, decent, and landing. Since the beginning of the space era, NASA has utilized some of the most detailed assessments of the terrestrial climatic environment in design, development, and operations of both expendable and reusable launch vehicles.

Rawlins, Michael A.↗
NASA NTRS2005

Physics-based Simulation of Human Posture Using 3D Whole Body Scanning Technology for Astronaut Space Suit Evaluation

Over the past few years high precision three-dimensional (3D) full body laser scanners have been developed to be used as a powerful anthropometry tool for quantification of the morphology of the human body. The full body scanner can quickly extract body characteristics in non-contact fashion. It is required for the Anthropometry and Biomechanics Facility (ABF) to have capabilities for kinematics simulation of a digital human at various postures whereas the laser scanner only allows capturing a single static posture at each time. During this summer fellowship period a theoretical study has been conducted to estimate an arbitrary posture with a series of example postures through finite element (FE) approximation and found that four-point isoparametric FE approximation would result in reasonable maximum position errors less than 5%. Subsequent pilot scan experiments demonstrated that a bead marker with a nominal size of 6 mm could be used as a marker for digitizing 3-D coordinates of anatomical landmarks for further kinematic analysis. Two sessions of human subject testing were conducted for reconstruction of an arbitrary postures from a set of example postures for each joint motion for the forearm/hand complex and the whole upper extremity.

Kim, Kyu-Jung↗
NASA NTRS2009

A Distributed Prognostic Health Management Architecture

This paper introduces a generic distributed prognostic health management (PHM) architecture with specific application to the electrical power systems domain. Current state-of-the-art PHM systems are mostly centralized in nature, where all the processing is reliant on a single processor. This can lead to loss of functionality in case of a crash of the central processor or monitor. Furthermore, with increases in the volume of sensor data as well as the complexity of algorithms, traditional centralized systems become unsuitable for successful deployment, and efficient distributed architectures are required. A distributed architecture though, is not effective unless there is an algorithmic framework to take advantage of its unique abilities. The health management paradigm envisaged here incorporates a heterogeneous set of system components monitored by a varied suite of sensors and a particle filtering (PF) framework that has the power and the flexibility to adapt to the different diagnostic and prognostic needs. Both the diagnostic and prognostic tasks are formulated as a particle filtering problem in order to explicitly represent and manage uncertainties; however, typically the complexity of the prognostic routine is higher than the computational power of one computational element ( CE). Individual CEs run diagnostic routines until the system variable being monitored crosses beyond a nominal threshold, upon which it coordinates with other networked CEs to run the prognostic routine in a distributed fashion. Implementation results from a network of distributed embedded devices monitoring a prototypical aircraft electrical power system are presented, where the CEs are Sun Microsystems Small Programmable Object Technology (SPOT) devices.

Bhaskar, Saha↗
DOE OSTI2020

Softwarized Federations of Science Instruments with Edge-Continuum Containers

Significant expansion of capabilities of DOE science complex of supercomputers, instruments and networks is expected as powerful experimental facilities, exascale computers and terabit networks are added. Combined with the advances in edge and cloud computing technologies, DOE science users now have the promise of unprecedented execution of complex, continuum workflows, namely, small and latency-sensitive computations at the edge and site, massive computations at remote HPC systems, and everything in between on the cloud. But, bringing this capability to the science user requires overcoming the overwhelming complexity of forming the federations of systems, and efficiently and effectively orchestrating the workflows while ensuring high utilization of the expensive facilities. Current manual configuration of the federated systems simply will not scale, since the coordination across sites may take weeks to months, often leading to under-utilized and hard-to-diagnose compositions. A powerful, composable software stack will be developed to (i) wrap the systems so that federations can be composed fast in software, and (ii) containerize computations to be orchestrated across the edge, site, cloud and HPC resources.

Rao, Nageswara S.↗
DOE OSTI2020

Selecting the independent coordinates of manifolds with large aspect ratios

Many manifold embedding algorithms fail apparently when the data manifold has a large aspect ratio (such as a long, thin strip). Here, we formulate success and failure in terms of finding a smooth embedding, showing also that the problem is pervasive and more complex than previously recognized. Mathematically, success is possible under very broad conditions, provided that embedding is done by carefully selected eigenfunctions of the Laplace-Beltrami operator Δ. Hence, we propose a bicriterial Independent Eigencoordinate Selection (IES) algorithm that selects smooth embeddings with few eigenvectors. The algorithm is grounded in theory, has low computational overhead, and is successful on synthetic and large real data.

Meila, Marina↗
DOE OSTI2020

Non-platinum metal complexes for excimer based single dopant white organic light emitting diodes

Complexes and devices, such as organic light emitting devices and full color displays, including a compound of the formula wherein: M is Pd2+, Ir+, Rh+, or Au3+; each of V1, V2, V3, and V4 is coordinated to M and is independently N, C, P, B, or Si; each of L1, L2, L3, and L4 is independently a substituted or unsubstituted aryl, cycloalkyl, cycloalkenyl, heterocyclyl, heteroaryl, carbene, or N-heterocyclic carbene; and Z is O, S, NR, CR2, SiR2, BR, PR, where each R is independently substituted or unsubstituted C1-C4 alkyl or substituted or unsubstituted aryl.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Future Vision for Autonomous Ocean Observations

Autonomous platforms already make observations over a wide range of temporal and spatial scales, measuring salinity, temperature, nitrate, pressure, oxygen, biomass; and many other parameters. However, the observations are not comprehensive. Future autonomous systems need to be more affordable, more modular, more capable and easier to operate. Creative new types of platforms and new compact, low power, calibrated and stable sensors are under development to expand autonomous observations. Communications and recharging need bandwidth and power which can be supplied by standardized docking stations. In situ power generation will also extend endurance for many types of autonomous platforms, particularly autonomous surface vehicles. Standardized communications will improve ease of use, interoperability, and enable coordinated behaviors. Improved autonomy and communications will enable adaptive networks of autonomous platforms. Improvements in autonomy will have three aspects: hardware, control, and operations. As sensors and platforms have more onboard processing capability and energy capacity, more measurements become possible. Control systems and software will have the capability to address more complex states and sophisticated reactions to sensor inputs, which allows the platform to handle a wider variety of circumstances without direct operator control. Operational autonomy is increased by reducing operating costs. To maximize the potential of autonomous observations new standards and best practices are needed. In some applications, focus on common platforms and volume purchases could lead to significant cost reductions. Cost reductions could enable order-of-magnitude increases in platform operations and increase sampling resolution for a given level of investment. Energy harvesting technologies should be integral to the system design, for sensors, platforms, vehicles, and docking stations. Connections are needed between the marine energy and ocean observing communities to coordinate among funding sources, researchers, and end users. Regional teams should work with global organizations such as IOC/GOOS in governance development. International networks such as EGO for the emerging glider operations should also provide a forum for addressing governance. Networks of multiple vehicles can improve operational efficiencies and transform operational patterns. There is a need to develop operational architectures at regional and global scales to provide a backbone for active networking of autonomous platforms.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

CuCl Complexation in the Vapor Phase: Insights from Ab Initio Molecular Dynamics Simulations

We investigated the hydration of the CuCl 0 complex in HCl-bearing water vapor at 350°C and a vapor-like fluid density between 0.02 and 0.09 g/cm 3 using ab initio molecular dynamics (MD) simulations. The simulations reveal that one water molecule is strongly bonded to Cu(I) (first coordination shell), forming a linear [H 2 O-Cu-Cl] 0 moiety. The second hydration shell is highly dynamic in nature, and individual configurations have short life-spans in such low-density vapors, resulting in large fluctuations in instantaneous hydration numbers over a timescale of picoseconds. The average hydration number in the second shell ( m ) increased from ~0.5 to ~3.5 and the calculated number of hydrogen bonds per water molecule increased from 0.09 to 0.25 when fluid density (which is correlated to water activity) increased from 0.02 to 0.09 g/cm 3 ( f H 2 O 1.72 to 2.05). These changes of hydration number are qualitatively consistent with previous solubility studies under similar conditions, although the absolute hydration numbers from MD were much lower than the values inferred by correlating experimental Cu fugacity with water fugacity. This could be due to the uncertainties in the MD simulations and uncertainty in the estimation of the fugacity coefficients for these highly nonideal “vapors” in the experiments. Finally, our study provides the first theoretical confirmation that beyond-first-shell hydrated metal complexes play an important role in metal transport in low-density hydrothermal fluids, even if it is highly disordered and dynamic in nature.

58 GEOSCIENCES↗