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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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At least 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Development of a software safety process and a case study of its use

The goal of this research is to continue the development of a comprehensive approach to software safety and to evaluate the approach with a case study. The case study is a major part of the project, and it involves the analysis of a specific safety-critical system from the medical equipment domain. The particular application being used was selected because of the availability of a suitable candidate system. We consider the results to be generally applicable and in no way particularly limited by the domain. The research is concentrating on issues raised by the specification and verification phases of the software lifecycle since they are central to our previously-developed rigorous definitions of software safety. The theoretical research is based on our framework of definitions for software safety. In the area of specification, the main topics being investigated are the development of techniques for building system fault trees that correctly incorporate software issues and the development of rigorous techniques for the preparation of software safety specifications. The research results are documented. Another area of theoretical investigation is the development of verification methods tailored to the characteristics of safety requirements. Verification of the correct implementation of the safety specification is central to the goal of establishing safe software. The empirical component of this research is focusing on a case study in order to provide detailed characterizations of the issues as they appear in practice, and to provide a testbed for the evaluation of various existing and new theoretical results, tools, and techniques. The Magnetic Stereotaxis System is summarized.

Knight, John C.↗
DOE OSTI2022

Drying of a Fully Saturated Porous Medium With Excess Water Layers: A Numerical Study

Abstract Drying of moist porous media can be very energy inefficient. For example, in the pulp and paper industry, paper drying consumes more than two-thirds of the total energy used in paper machines. Novel drying technologies can decrease the energy used for drying and lessen the manufacturing processes' carbon footprint. Developing next-generation drying technologies to dry moist porous media may require an understanding of removing moisture from a fully saturated porous material with excess water. This paper provides a fundamental understanding of heat and mass transfer in a fully saturated porous medium with excess water. This is relevant, for example, in drying tissue as well as pulp or paper for the purpose of thermal insulation where pressing is preferred to be avoided to overcome the reduction in the sheet thickness. For this purpose, a theoretical drying model is developed where the porous medium corresponds to paper and is assumed to be sandwiched between two excess-water layers (bottom and top). The conjugate model consists of energy and mass conservation equations for each layer. The model is validated with corresponding experimental data. In the model, the thickness of each water layer is calculated as a function of drying time based on local temperature and total moisture content. The numerical model is transient and one-dimensional in space (i.e., in the thickness direction). This paper demonstrates the governing equations, boundary conditions, and results when the saturated porous medium with water layers is heated from one side. Moisture and temperature profiles are estimated in the thickness direction of the porous medium as it dries.

Engineering↗
NASA NTRS1987

Algorithm developments for the Euler equations with calculations of transonic flows

A new algorithm has been developed for the Euler equations that uses flux vector splitting in combination with the concept of rotating the coordinate system to the local streamwise direction. Flux vector biasing is applied along the local streamwise direction and central differencing is used transverse to the flow direction. The flux vector biasing is switched from upwind for supersonic flow to downwind-biased for subsonic flow. This switching is based on the Mach number; hence the proper domain of dependence is used in the supersonic regions and the switching occurs across shock waves. The theoretical basis and the development of the formulas for flux vector splitting are presented. Then several one-dimensional calculations are presented of steady and unsteady transonic flows, which demonstrate the stability and accuracy of the algorithm. Finally results are shown for unsteady transonic flow over an airfoil. The pressure coefficient plots show sharp transonic shock profiles, and the Mach contour plots show smoothly varying contours.

Goorjian, Peter M.↗
DOE OSTI2019

Light-Driven Charge Transfer in Face-to-Face Donor-Spacer-Acceptor Supramolecular Systems

The efficient conversion of sunlight to a useful form of energy both in green plants and in manmade dye-sensitized solar cells requires the efficient separation of a positive and negative charge. The charge separation process begins with the absorption of visible or ultraviolet light by a pigment such as chlorophyll or a dye such as a transition metal complex followed by fast electron transfer to a neighboring molecule to form a pair of ionized molecules with opposite charges. At that point, one of the two opposite charges must rapidly move away from the other one by the process of charge separation. Once the migrating charge reaches its destination, it can be converted to electrical or chemical energy. The overall efficiency of charge separation in these systems is determined by the competition between charge separation and charge recombination at each stage in the process. Whereas most investigations of photoinduced charge separation have employed synthetic polymers or covalent linkages to separate the photoactive molecular and charge acceptor, we have employed the natural biopolymer DNA for this purpose. DNA possesses a unique structure consisting of a hydrophobic core of hydrogen-bonded base pairs which form a one-dimensional π-stacked array. The possibility that the π-stacked base pairs of DNA might function as a one-dimensional conductor or molecular wire was first advanced over 50 years ago. However, systematic measurements of the dynamics and efficiency of charge separation in DNA-based systems were not undertaken prior to the initiation of our studies 22 years ago. A variety of organic chromophores can be attached to one or both ends of the base pair domain of DNA or at any location within the domain. The length and base sequence of the base pair domain can also be varied. The structures of these synthetic derivatives of DNA have been determined using a combination of X-ray diffraction, NMR spectroscopy, and molecular modeling. Selective excitation with UV or visible light of the appropriate chromophore can effect injection of either positive charge (holes) or negative charge (electrons) into the base pair domain. The dynamics of hole or electron injection can be studied by a combination of fluorescence quenching and transient absorption measurements. Moreover, the simple design of our systems is amenable to theoretical modeling, allowing the development and testing of models which may prove applicable to more complex systems. Our initial studies of hole transport in short synthetic DNA with either repeating or alternating base sequences showed it to be strongly distance dependent, seemingly contradicting claims that DNA might serve as a wire in molecular electron devices. Further research on the base-sequence dependence of hole transport dynamics showed that significant enhancement in hole transport dynamics could be achieved by the used of special sequences designed to prevent the photo-generated charges from recombining. More recent experimental research and theoretical modelling has served to define each stage of the charge-separation process: electronic excitation, hole injection, hole transport, hole transport, and charge recombination. DNA is less effective as a carrier for electron transport; however, many of these details have also been determined for this process. In summary, a combination of molecular design and synthesis, spectroscopy, and theory have made possible the most complete study of photoinduced charge separation on any complex donor-bridge-acceptor system studied to date. These results serve as a benchmark to which related studies can be compared.

14 SOLAR ENERGY↗
DOE OSTI2025

Determining Magnetic Field Directions and Omni-directional Fluxes of Particles from STPSat-6 ZPS Plasma Measurements

This report summarizes our recent data derivation efforts on STPSat-6 ZPS plasma measurements, presenting final outcomes. We begin by outlining the methodology developed to determine local magnetic field directions from measured directional intensities of ~20 keV ions, leveraging symmetry in particles’ pitch-angle distributions, and the determined field directions over a storm period are shown with errors analyzed through comparison with NOAA GOES measurements. Next, we further assess the validity of the method and quantify its overall high performance while acknowledging certain caveats. Finally, given local magnetic field directions and ZPS data, we explain how omni-directional fluxes of particles can be derived from ZPS measurements with limited directional coverage, and estimate the related errors under several theoretical scenarios. The methods developed in this study can be applied for processing and augmenting ZPS data for the next, and the insights gained here can also inform instrument design in the future.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1974

Theory and comparison with tests of two full-scale proprotors

A nine-degrees-of-freedom theoretical model has been developed for investigations of the dynamics of a prop rotor operating in high inflow axial flight on a cantilever wing. The theory is described, and the results of the analysis are presented for two prop rotor configurations: a gimbaled, stiff in-plane rotor, and a hingeless, soft in-plane rotor. The influence of various elements of the theory is discussed, including the modeling used for the blade and wing aerodynamics and the influence of the rotor lag degree of freedom. The results from full-scale tests of these two prop rotors are presented and compared with the theoretical results.

Johnson, W.↗
DOE OSTI2024

Simulation of Particulate Transport for Delivery of Solid Amendments into the Subsurface: FY24 Status Report

For particulate-based amendments to be viable for field-scale remediation at the Hanford Site (e.g., 200 DV-1 Operable Unit), particles need to be delivered a sufficient radial distance from an injection well and retained at concentrations high enough for effective treatment. An accurate description of the particle radius of influence (ROI) is critical for developing an overall remediation strategy. However, field-scale particle simulations are currently limited due to insufficient simulation capabilities and a lack of experimental data to validate and parameterize particle transport models. To help build toward field-scale deployment, this fiscal year (FY) we have (1) developed a pre screening tool to estimate particle transport, (2) implemented particle transport models within PFLOTRAN, and (3) conducted preliminary estimations of particle ROI. While field-scale numerical simulations will ultimately be necessary before remedy design and field implementation, we have developed a pre-screening tool that offers valuable estimations of expected particle injectability and ROI in a 1-D system. The advantage of the tool is that it does not require extensive laboratory experiments and instead makes predictions based solely on routine laboratory measurements. This tool can assist in down-selection and decision-making by identifying which particle amendment systems are worth pursuing in future laboratory experiments, such as 1-D column tests and beyond. With any system, scaling up from the lab to the field presents challenges. Currently, there is no field data available for model calibration or validation. However, the theoretical particle models being developed herein are the best tools available to guide progress toward field deployment. To help bridge this gap and verify model predictions, larger-scale lab experiments are being proposed. To advance simulation capabilities, six particle transport models are being integrated into the reactive transport simulator PFLOTRAN. These include colloid filtration theory (CFT) and five additional particle transport models (M1-M5). Each model, from M1 to M5, progressively incorporates additional particle transport and retention processes. Ultimately, the simplest model capable of accurately describing 1-D column data will be selected and parameterized. During FY24, the CFT and M1 model have been fully implemented within PFLOTRAN. Using an existing 1 D column experiment, the two currently implemented particle transport models (CFT and M1), and associated parameters, were fit to this experiment. While simpler model formulations are helpful for estimations, these formulations could not fully describe particle transport and retention behavior in the previous 1-D column experiment. Thus, additional complexities will need to be considered, which will be accounted for in the M2-M5 model formulations. Additionally, because a viscous, shear thinning fluid was required to keep particles in suspension, considerations for flow will also need to also be accounted for. Therefore, a new immiscible two-phase flow mode is currently being implemented in PFLOTRAN. With some modifications, this new flow module could also support simulation of non-Newtonian liquid amendments, foams, and emulsions. We also estimated the expected ROI of solid amendments using 1-D simulations. The average predicted ROI was approximately 15 ft for micron-sized zero valent iron (mZVI) suspended in xanthan gum (XG). Using the pre screening tool and ROI estimates, additional amendment-delivery laboratory characterization and experiments are proposed. The results from additional experiments can be used to validate and parametrize particulate transport model formulations, which will ultimately provide predictive capabilities for field amendment-delivery systems.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Theoretical insight into thermodynamics of particle-based crystallization

Crystallization process often does not follow the monomer-by-monomer addition pathway, as described by classical nucleation theory. Instead, initial step may involve the formation of larger building blocks, such as crystalline or amorphous nanoparticles, droplets, clusters, complexes or oligomers, which subsequently undergo assembly into a crystal. These multistep crystallization processes are ubiquitous in mineral formation and biomineralization. In materials synthesis utilizing non-classical crystallization pathways is particularly attractive as the restriction on which crystalline faces can grow is lifted in a multistep crystallization process adding to the versatility of materials architectures that can be obtained. Predicting the outcomes of non-classical crystallization through the understanding of the control parameters influencing crystallization pathways is an important and challenging task essential for utilizing the full potential of non-classical crystallization in the design of functional materials. Here, the current status of the development of a predictive theoretical framework for modeling non-classical crystallization is reviewed.

Sushko, Maria L.↗
NASA NTRS1999

Studies for the Loss of Atomic and Molecular Species from IO

The general objective of this project has been to advance our theoretical understanding of lo's atmosphere and how various atomic and molecular species are lost from this atmosphere and are distributed in the circumplanetary environment of Jupiter. This grant has provided support for the activities of Dr. Michael Combi at the University of Michigan to serve as a small part in collaboration with a larger project awarded to Atmospheric & Environmental Research, Inc., with primary principal investigator Dr. William H. Smyth. Dr. Combi is the Principal Investigator and Project Manager for the Michigan grant NAG5-6187. This Michigan grant has provided for a continuation of a collaboration between Drs. Smyth and Combi in related efforts beginning in 1981, and with the object to develop and apply sophisticated theoretical models to interpret and to relate a number of new and exciting observations for the atmospheric gases of the satellite. The ability to interpret and then to relate through the theoretical fabric a number of these otherwise independent observations are a central strength of this program. This comprehensive approach provides a collective power, extracting more from the sum of the parts and seeing beyond various limitations that are inherent in any one observation. Although the approach is designed to unify, the program is divided into well-defined studies for the likely dominant atmospheric gases involving species of the SO2 family (SO2, SO, O2, S and O) and for the trace atmospheric gas atomic sodium and a likely escaping molecular ion NaX(+) (where Na(X) is the atmospheric molecule and X represents one or more atoms).Attachments: IO's sodium corona and spatially cloud: a consistent flux speed distribution. and Io's plasma environment during the Galileo flyby: global three-dimensional MHD modeling with adaptive mesh refinement.

Combi, Michael R.↗
NASA NTRS1982

Development of a spinning wave heat engine

A theoretical analysis and an experimental investigation were conducted to assess the feasibility of developing a spinning wave heat engine. Such as engine would utilize a large amplitude traveling acoustic wave rotating around a cylindrica chamber, and it should not suffer from the inefficiency, noise, and intermittent thrust which characterizes pulse jet engines. The objective of this investigation was to determine whether an artificially driven large amplitude spinning transverse wave could induce a steady flow of air through the combustion chamber under cold flow conditions. In the theoretical analysis the Maslen and Moore perturbation technique was extended to study flat cylinders (pancake geometry) with completely open side walls and a central opening. In the parallel experimental study, a test moel was used to determine resonant frequencies and radial pressure distributions, as well as oscillatory and steady flow velocities at the inner and outer peripheries. The experimental frequency was nearly the same as the theoretical acoustic value for a model of the same outer diameter but without a central hole. Although the theoretical analysis did not predict a steady velocity component, simulaneous measurements of hotwire and microphone responses have shown that the spinning wave pumps a mean flow radially outward through the cavity.

Zinn, B. T.↗
NASA NTRS1988

Cost estimating methods for advanced space systems

Parametric cost estimating methods for space systems in the conceptual design phase are developed. The approach is to identify variables that drive cost such as weight, quantity, development culture, design inheritance, and time. The relationship between weight and cost is examined in detail. A theoretical model of cost is developed and tested statistically against a historical data base of major research and development programs. It is concluded that the technique presented is sound, but that it must be refined in order to produce acceptable cost estimates.

Cyr, Kelley↗
DOE OSTI2021

Multiparametric Programming in Process Systems Engineering: Recent Developments and Path Forward

The inevitable presence of uncertain parameters in critical applications of process optimization can lead to undesirable or infeasible solutions. For this reason, optimization under parametric uncertainty was, and continues to be a core area of research within Process Systems Engineering. Multiparametric programming is a strategy that offers a holistic perspective for the solution of this class of mathematical programming problems. Specifically, multiparametric programming theory enables the derivation of the optimal solution as a function of the uncertain parameters, explicitly revealing the impact of uncertainty in optimal decision-making. By taking advantage of such a relationship, new breakthroughs in the solution of challenging formulations with uncertainty have been created. Apart from that, researchers have utilized multiparametric programming techniques to solve deterministic classes of problems, by treating specific elements of the optimization program as uncertain parameters. In the past years, there has been a significant number of publications in the literature involving multiparametric programming. The present review article covers recent theoretical, algorithmic, and application developments in multiparametric programming. Additionally, several areas for potential contributions in this field are discussed, highlighting the benefits of multiparametric programming in future research efforts.

Pappas, Iosif↗
DOE OSTI2020

Breakdown of electroneutrality in nanopores

Ion transport in extremely narrow nanochannels has gained increasing interest in recent years due to unique physical properties at the nanoscale and the technological advances that allow us to study them. It is tempting to approach this confined regime with the theoretical tools and knowledge developed for membranes and microfluidic devices, and naively apply continuum models, such as the Poisson-Nernst-Planck and Navier-Stokes equations. However, it turns out that some of the most basic principles we take for granted in larger systems, such as the complete screening of surface charge by counter-ions, can break down under extreme confinement. Additionally, we show that in a truly one-dimensional system of ions interacting with three-dimensional electrostatic interactions, the screening length is exponentially large, and can easily exceed the macroscopic length of a nanotube. Without screening, electroneutrality breaks down within the nanotube, with fundamental consequences for ion transport and electrokinetic phenomena. In this work, we build a general theoretical framework for electroneutrality breakdown in nanopores, focusing on the most interesting case of a one-dimensional nanotube, and show how it provides an elegant interpretation for the peculiar scaling observed in experimental measurements of ionic conductance in carbon nanotubes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Ab Initio Prediction of Fluorescence Lifetimes Involving Solvent Environments by Means of COSMO and Vibrational Broadening

The fluorescence lifetime is a key property of fluorophores that can be utilized for microenvironment probing, analyte sensing, and multiplexing as well as barcoding applications. For the rational design of lifetime probes and barcodes, theoretical methods have been developed to enable the ab initio prediction of this parameter, which depends strongly on interactions with solvent molecules and other chemical species in the emitters immediate environment. In this work, we investigate how a conductor-like screening model (COSMO) can account for variations in fluorescence lifetimes that are caused by such fluorophore–solvent interactions. Therefore, we calculate vibrationally broadened fluorescence spectra using the nuclear ensemble method to obtain distorted molecular geometries to sample the electronic transitions with time-dependent density functional theory (TDDFT). The influence of the solvent on fluorescence lifetimes is accounted for with COSMO. For example, for 4-hydroxythiazole fluorophore containing different heteroatoms and acidic and basic moieties in aprotic and protic solvents of varying polarity, this approach was compared to experimentally determined lifetimes in the same solvents. Furthermore, our results demonstrate a good correlation between theoretically predicted and experimentally measured fluorescence lifetimes except for the polar solvents ethanol and acetonitrile that can specifically interact with the heteroatoms and the carboxylic acid of the thiazole derivative.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2004

Extraterrestrial Hemorrhage Control: Terrestrial Developments in Technique, Technology, and Philosophy with Applicability to Traumatic Hemorrhage in Space

Managing injury and illness during long duration space flight limits efforts to explore beyond low earths orbit. Traumatic injury may be expected to occur in space and is a frequent cause of preventable deaths, often related to uncontrolled or ongoing hemorrhage (H). Such bleeding causes 40% of terrestrial injury mortality. Current guidelines emphasize early control of H compared to intravenous infusions. Recent advances in surgical and critical care may be applicable to trauma care in space, with appropriate considerations of the extreme logistical and personnel limitations. Methods: Recent developments in technique, resuscitation fluids, hemoglobin (Hb) substitutes, hemostatic agents, interventional angiography, damage control principles, and concepts related to suspended animation were reviewed. Results: H associated with instability frequently requires definitive intervention. Direct pressure should be applied to all compressible bleeding, but novel approaches are required for intracavitary noncompressible bleeding. Intravenous hemostatic agents such as recombinant Factor VII may facilitate hemostasis especially when combined with a controlled hypotension approach. Both open and laparoscopic techniques could be used in weightlessness, but require technical expertise not likely to be available. Specific rehearsed invasive techniques such as laparotomy with packing, or arterial catherterization with with robotic intravascular embolization might be considered . Hemodynamic support, thermal manipulation, or pharmacologic induction of a state of metabolic down regulation for whole body preservation may be appropriate. Hypertonic saline, with or without dextran, may temporize vascular support and decrease reperfusion injury, with less mass than other solutions. Hb substitutes have other theoretical advantages. Conclusions: Terrestrial developments suggest potential novel strategies to control H in space, but will required a coordinated program of evaluation and training to evaluate.

Kirkpatrick, Andrew↗
NASA NTRS1983

Calculation of potential flow past non-lifting bodies at angle of attack using axial and surface singularity methods

Two different singularity methods have been utilized to calculate the potential flow past a three dimensional non-lifting body. Two separate FORTRAN computer programs have been developed to implement these theoretical models, which will in the future allow inclusion of the fuselage effect in a pair of existing subcritical wing design computer programs. The first method uses higher order axial singularity distributions to model axisymmetric bodies of revolution in an either axial or inclined uniform potential flow. Use of inset of the singularity line away from the body for blunt noses, and cosine-type element distributions have been applied to obtain the optimal results. Excellent agreement to five significant figures with the exact solution pressure coefficient value has been found for a series of ellipsoids at different angles of attack. Solutions obtained for other axisymmetric bodies compare well with available experimental data. The second method utilizes distributions of singularities on the body surface, in the form of a discrete vortex lattice. This program is capable of modeling arbitrary three dimensional non-lifting bodies. Much effort has been devoted to finding the optimal method of calculating the tangential velocity on the body surface, extending techniques previously developed by other workers.

Shu, J. Y.↗
DOE OSTI2025

Support for the 2024 American Conference on Theoretical Chemistry (ACTC) (Final Report)

Funds are requested in support of the 2024 American Conference on Theoretical Chemistry. Funds are being requested from the Department of Energy in support of conference registration fees for graduate student and post-doctoral researcher registration fees. This conference will be held in North Carolina, and between 200 and 250 participants are expected. This is the major North American meeting of theoretical chemists, showcasing diverse developments in all aspects of modern theory, including methods development and applications. Applications span all aspects of chemistry, biochemistry, and materials science, including important applications to energy science. The conference will include four days of seminars and poster sessions. As well as serving as a meeting ground for sharing scientific developments and discoveries, the meeting also serves as a locus for mentoring and career development involving younger scientists. The meeting will be chaired by Prof. David Beratan of Duke University, and he will be assisted by other faculty from the region: Profs. Weitao Yang (Duke), Patrick Charbonneau (Duke), Yosuke Kanai (University of North Carolina - Chapel Hill), Zhiyue Lu (University of North Carolina - Chapel Hill), and Elena Jakubikova (North Carolina State University). This group will form a conference commitee that will define thematic topics for the conference, will invite speakers, and will assist with running the conference.

14 SOLAR ENERGY↗
DOE OSTI2018

Les Houches 2017: Physics at TeV Colliders Standard Model Working Group Report

This Report summarizes the proceedings of the 2017 Les Houches workshop on Physics at TeV Colliders. Session 1 dealt with (I) new developments relevant for high precision Standard Model calculations, (II) theoretical uncertainties and dataset dependence of parton distribution functions, (III) new developments in jet substructure techniques, (IV) issues in the theoretical description of the production of Standard Model Higgs bosons and how to relate experimental measurements, (V) phenomenological studies essential for comparing LHC data from Run II with theoretical predictions and projections for future measurements, and (VI) new developments in Monte Carlo event generators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗