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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 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Electron Transfer within Self-Assembling Cyclic Tetramers Using Chlorophyll-Based Donor-Acceptor Building Blocks

The synthesis and photoinduced charge transfer properties of a series of Chl-based donor-acceptor triad building blocks that self-assemble into cyclic tetramers are reported. Chlorophyll a was converted into zinc methyl 3-ethylpyrochlorophyllide a (Chl) and then further modified at its 20-position to covalently attach a pyromellitimide (PI) acceptor bearing a pyridine ligand and one or two naphthalene-1,8:4,5-bis(dicarboximide) (NDI) secondary electron acceptors to give Chl-PI-NDI and Chl-PI-NDI2. The pyridine ligand within each ambident triad enables intermolecular Chl metal-ligand coordination in dry toluene, which results in the formation of cyclic tetramers in solution, as determined using small- and wide-angle X-ray scattering at a synchrotron source. Femtosecond and nanosecond transient absorption spectroscopy of the monomers in toluene-1% pyridine and the cyclic tetramers in toluene shows that the selective photoexcitation of Chl results in intramolecular electron transfer from 1*Chl to PI to form Chl +. -PI -. -NDI and Chl +. -PI -. -NDI2. This initial charge separation is followed by a rapid charge shift from PI -. to NDI and subsequent charge recombination of Chl +. -PI-NDI -. and Chl +. -PI-(NDI)NDI -. on a 5-30 ns time scale. Charge recombination in the Chl-PI-NDI2 cyclic tetramer (τCR = 30 ± 1 ns in toluene) is slower by a factor of 3 relative to the monomeric building blocks (τCR = 10 ± 1 ns in toluene-1% pyridine). This indicates that the self-assembly of these building blocks into the cyclic tetramers alters their structures in a way that lengthens their charge separation lifetimes, which is an advantageous strategy for artificial photosynthetic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Structurally Ordered Nanowire Formation from Co-Assembly of DNA Origami and Collagen-Mimetic Peptides

In this paper, we describe the co-assembly of two different building units: collagen-mimetic peptides and DNA origami. Two peptides CP ++ and sCP ++ are designed with a sequence comprising a central block (Pro-Hyp-Gly) and two positively charged domains (Pro-Arg-Gly) at both N- and C-termini. Co-assembly of peptides and DNA origami two-layer (TL) nanosheets affords the formation of one-dimensional nanowires with repeating periodicity of similar to 10 nm. Structural analyses suggest a face-to-face stacking of DNA nanosheets with peptides aligned perpendicularly to the sheet surfaces. We demonstrate the potential of selective peptide-DNA association between face-to-face and edge-to-edge packing by tailoring the size of DNA nanostructures. Finally, this study presents an attractive strategy to create hybrid biomolecular assemblies from peptide and DNA-based building blocks that takes advantage of the intrinsic chemical and physical properties of the respective components to encode structural and, potentially, functional complexity within readily accessible biomimetic materials.

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

Early stage structural development of prototypical zeolitic imidazolate framework (ZIF) in solution

Given the wide-ranging potential applications of metal organic frameworks (MOFs), an emerging imperative is to understand their formation with atomic scale precision. This will aid in designing syntheses for next-generation MOFs with enhanced properties and functionalities. Major challenges are to characterize the early-stage seeds, and the pathways to framework growth, which require synthesis coupled with in situ structural characterization sensitive to nanoscale structures in solution. Here we report measurements of an in situ synthesis of a prototypical MOF, ZIF-8, utilizing synchrotron X-ray atomic pair distribution function (PDF) analysis optimized for sensitivity to dilute species, complemented by mass spectrometry, electron microscopy, and density functional theory calculations. We observe that despite rapid formation of the crystalline product, a high concentration of Zn(2-MeIm) 4 (2-MeIm=2-methylimidazolate) initially forms and persists as stable clusters over long times. A secondary, amorphous phase also pervades during the synthesis, which has a structural similarity to the final ZIF-8 and may act as an intermediate to the final product.

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

New Uranyl Open Framework and Sheet Compounds Formed via In-Situ Protonation of Piperazine by Phosphorous Acid

Two new uranyl compounds were hydrothermally synthesized employing piperazine as an organic templating agent. The piperazine was protonated in-situ by phosphorous acid, forming the piperazinium dication featured in these compounds. The two new structures presented here are a uranyl phosphite 2D sheet and a 3D uranyl mixed phosphite–phosphate network with cation occupied channels. Both included strong hydrogen bonding from the piperazinium cation to the uranyl phosphite or mixed phosphite–phosphate network. These two structures can be reliably formed through careful control of pH of the starting solution and the reaction duration. The piperazinium uranyl phosphite compound was the latest in a family of uranyl phosphites, and demonstrates the structural versatility of this combination. The mixed phosphite–phosphate compound builds on hydrothermal redox chemistry, illustrating the variety of compounds that can be isolated by exploiting in-situ redox processes to elucidate new uranium structure types.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

The string of variable density: Further results

We analyze the problem of calculating the solutions and the spectrum of a string with arbitrary density and fixed ends. We build a perturbative scheme which uses a basis of WKB-type functions and obtain explicit expressions for the eigenvalues and eigenfunctions of the string. Using this approach we show that it is possible to derive the asymptotic (high energy) behavior of the string, obtaining explicit expressions for the first three coefficients (the first two can also be obtained with the WKB method). Finally, using an iterative approach we also obtain analytical expressions for the low energy behavior of the eigenvalues and eigenfunctions of a string with rapidly oscillating density, recovering (in a simpler way) results in the literature. - Highlights: > We devise a perturbative approach to finding the modes of a string with arbitrary density. > We obtain explicitly the first three coefficients of the asymptotic high energy expansion. > We apply our findings to a series of examples, obtaining both analytical and numerical results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Phase field modeling of chemomechanical fracture of intercalation electrodes: Role of charging rate and dimensionality

We investigate the fracture of Li-ion battery cathodic particles using a thermodynamically consistent phase-field approach that can describe arbitrarily complex crack paths and captures the full coupling between Li-ion diffusion, stress, and fracture. Building on earlier studies that introduced the concept of electrochemical shock, we use this approach to quantify the relationships between stable or unstable crack propagation, flaw size, and C-rate for 2D disks and 3D spherical particles. We find that over an intermediate range of flaw sizes, the critical flaw size for the onset of crack propagation depends on charging rate as an approximate power-law that we derive analytically. This scaling law is quantified in 2D by exhaustive simulations and is also supported by 3D simulations. In addition, our results reveal a significant difference between 2D and 3D geometries. In 2D, cracks propagate deep inside the particle in a rectilinear manner while in 3D they propagate peripherally on the surface and bifurcate into daughter cracks, thereby limiting inward penetration and giving rise to complex crack geometries.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Development and Validation of a Latent Thermal Energy Storage Model Using Modelica

An abundance of research has been performed to understand the physics of latent thermal energy storage with phase change material. Some analytical and numerical findings have been validated by experiments, but there are few free and open-source models available to the general public for use in systems simulation and analysis. The Modelica programming language is a good avenue to make such models available, because it is object-oriented, equation-based, declarative, and acausal. These characteristics have enabling the creation of component model libraries that can be used to build larger system simulations for design analysis. The authors have previously developed a numerical framework to model phase change thermal storage and have validated model predictions with experiments. The objectives of this paper are to describe the transfer of the numerical framework to an implementation in a Modelica component model and to validate the Modelica model with data from the experiment and the original numerical framework.

25 ENERGY STORAGE↗
DOE OSTI2020

Data-Driven Many-Body Models for Molecular Fluids: CO 2 /H 2 O Mixtures as a Case Study

In this study, we extend the scope of the many-body TTM-nrg and MB-nrg potential energy functions (PEFs), originally introduced for halide ion–water and alkali-metal ion–water interactions, to the modeling of carbon dioxide (CO2) and water (H2O) mixtures as prototypical examples of molecular fluids. Both TTM-nrg and MB-nrg PEFs are derived entirely from electronic structure data obtained at the coupled cluster level of theory and are, by construction, compatible with MB-pol, a many-body PEF that has been shown to accurately reproduce the properties of water. Although both TTM-nrg and MB-nrg PEFs adopt the same functional forms for describing permanent electrostatics, polarization, and dispersion, they differ in the representation of short-range contributions, with the TTM-nrg PEFs relying on conventional Born–Mayer expressions and the MB-nrg PEFs employing multidimensional permutationally invariant polynomials. By providing a physically correct description of many-body effects at both short and long ranges, the MB-nrg PEFs are shown to quantitatively represent the global potential energy surfaces of the CO 2 –CO 2 and CO 2 –H 2 O dimers and the energetics of small clusters, as well as to correctly reproduce various properties in both gas and liquid phases. Furthermore, building upon previous studies of aqueous systems, our analysis provides further evidence for the accuracy and efficiency of the MB-nrg framework in representing molecular interactions in fluid mixtures at different temperature and pressure conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Air-Stable CuInSe 2 Nanocrystal Transistors and Circuits via Post-Deposition Cation Exchange

Colloidal semiconductor nanocrystals (NCs) are a promising materials class for solution-processable, next-generation electronic devices. However, most high-performance devices and circuits have been achieved using NCs containing toxic elements, which may limit their further device development. In this work, we fabricate high mobility CuInSe 2 NC field-effect transistors (FETs) using a solution-based, post-deposition, sequential cation exchange process that starts with electronically coupled, thiocyanate (SCN)-capped CdSe NC thin films. First Cu + is substituted for Cd 2+ transforming CdSe NCs to Cu-rich Cu 2 Se NC films. Next, Cu 2 Se NC films are dipped into a Na 2 Se solution to Se-enrich the NCs, thus compensating the Cu-rich surface, promoting fusion of the Cu 2 Se NCs, and providing sites for subsequent In-dopants. The liquid-coordination-complex trioctylphosphine–indium chloride (TOP–InCl 3 ) is used as a source of In 3+ to partially exchange and n -dope CuInSe 2 NC films. We demonstrate Al 2 O 3 -encapsulated, air-stable CuInSe 2 NC FETs with linear (saturation) electron mobilities of 8.2 ± 1.8 cm 2 /(V s) (10.5 ± 2.4 cm2/(V s)) and with current modulation of 10 5 , comparable to that for high-performance Cd-, Pb-, and As-based NC FETs. The CuInSe 2 NC FETs are used as building blocks of integrated inverters to demonstrate their promise for low-cost, low-toxicity NC circuits.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Phase behavior of a family of truncated hard cubes

In continuation of our work in Gantapara et al., [Phys. Rev. Lett. 111, 015501 (2013)], we investigate here the thermodynamic phase behavior of a family of truncated hard cubes, for which the shape evolves smoothly from a cube via a cuboctahedron to an octahedron. We used Monte Carlo simulations and free-energy calculations to establish the full phase diagram. This phase diagram exhibits a remarkable richness in crystal and mesophase structures, depending sensitively on the precise particle shape. In addition, we examined in detail the nature of the plastic crystal (rotator) phases that appear for intermediate densities and levels of truncation. Our results allow us to probe the relation between phase behavior and building-block shape and to further the understanding of rotator phases. Furthermore, the phase diagram presented here should prove instrumental for guiding future experimental studies on similarly shaped nanoparticles and the creation of new materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

New In-Situ and Operando Facilities for Catalysis Science at NSLS-II: The Deployment of Real-Time, Chemical, and Structure-Sensitive X-ray Probes

The start of operations at the National Synchrotron Light Source II (NSLS-II) at Brookhaven National Laboratory heralded a new beginning for photon-science-based research capabilities in catalysis. This new facility builds on many years of pioneering work that was conducted at the NSLS synergistically by many scientists from academia, government labs, and industry. Over several decades, numerous discoveries in catalysis were driven through the emergence of an arsenal of tools at the NSLS that exploited the power of emerging X-ray methods encompassing scattering, spectroscopy, and imaging. Thus, in-situ and operando methodologies that coupled reactor environments directly with advanced analytical techniques paved a rapid path towards realizing an improved fundamental understanding at the frontiers of chemical science challenges of the day.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Improving reproducibility in synchrotron tomography using implementation-adapted filters

For reconstructing large tomographic datasets fast, filtered backprojection-type or Fourier-based algorithms are still the method of choice, as they have been for decades. These robust and computationally efficient algorithms have been integrated in a broad range of software packages. The continuous mathematical formulas used for image reconstruction in such algorithms are unambiguous. However, variations in discretization and interpolation result in quantitative differences between reconstructed images, and corresponding segmentations, obtained from different software. This hinders reproducibility of experimental results, making it difficult to ensure that results and conclusions from experiments can be reproduced at different facilities or using different software. In this paper, a way to reduce such differences by optimizing the filter used in analytical algorithms is proposed. These filters can be computed using a wrapper routine around a black-box implementation of a reconstruction algorithm, and lead to quantitatively similar reconstructions. Use cases for this approach are demonstrated by computing implementation-adapted filters for several open-source implementations and applying them to simulated phantoms and real-world data acquired at the synchrotron. Our contribution to a reproducible reconstruction step forms a building block towards a fully reproducible synchrotron tomography data processing pipeline.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Photovoltaic Manufacturing Consortium (PVMC) – Enabling America’s Solar Revolution

The U.S. Photovoltaic Manufacturing Consortium (US-PVMC) is an industry-led consortium which was created with the mission to accelerate the research, development, manufacturing, field testing, commercialization, and deployment of next-generation solar photovoltaic technologies. Formed as part of the U.S. Department of Energy's (DOE) SunShot initiative, and headquartered in New York State, PVMC is managed by the State University of New York Polytechnic Institute (SUNY Poly) at the Colleges of Nanoscale Science and Engineering. PVMC is a hybrid of industry-led consortium and manufacturing development facility, with capabilities for collaborative and proprietary industry engagement. Through its technology development programs, advanced manufacturing development facilities, system demonstrations, and reliability and testing capabilities, PVMC has demonstrated itself to be a recognized proving ground for innovative solar technologies and system designs. PVMC comprises multiple locations, with the core manufacturing and deployment support activities conducted at the Solar Energy Development Center (SEDC), and the core Si wafering and metrology technologies being headed out of the University of Central Florida. The SEDC provides a pilot line for proof-of-concept prototyping, offering critical opportunities to demonstrate emerging concepts in PV manufacturing, such as evaluations of innovative materials, system components, and PV system designs. The facility, located in Halfmoon NY, encompasses 40,000 square feet of dedicated PV development space. The infrastructure and capabilities housed at PVMC includes PV system level testing at the Prototype Demonstration Facility (PDF), manufacturing scale cell & module fabrication at the Manufacturing Development Facility (MDF), cell and module testing, reliability equipment on its PV pilot line, all integrated with a PV performance database and analytical characterizations for PVMC and its partners test and commercial arrays. Additional development and deployment support are also housed at the SEDC, such as cost modeling and cost model based development activities for PV and thin film modules, components, and system level designs for reduced LCOE through lower installation hardware costs, labor reductions, soft costs and reduced operations and maintenance costs. The progression of the consortium activities started with infrastructure and capabilities build out focused on CIGS thin film photovoltaics, with a particular focus on flexible cell and module production. As marketplace changes and partners objectives shifted, the consortium shifted heavily towards deployment and market pull activities including Balance of System, cost modeling, and installation cost reduction efforts along with impacts to performance and DER operational costs. The consortium consisted of a wide array of PV supply chain companies from equipment and component suppliers through national developers and installers with a particular focus on commercial scale deployments (typically 25 to 2MW installations). With DOE funding ending after the fifth budget period, the advantages and disadvantages of such a consortium is detailed along with potential avenues for self-sustainability is reviewed.

14 SOLAR ENERGY↗
NASA NTRS1975

Thermomechanical coupling in fatigue fracture of viscoelastic materials

Subcritical crack growth in a linear viscoelastic material subjected to cyclic loading is investigated starting with the thermodynamic power balance. Physically, it is supposed that the subcritical slow crack growth is due to local weakening of the material in the neighborhood of the crack tip. Under fatigue loading it is assumed that all energy dissipation goes into heat and that this heat build-up is the dominant irreversible process governing crack growth. The cycle averaged temperature distribution around the crack tip is obtained from local application of the first law of thermodynamics (i.e., conservation of energy). The analysis leads to the solution of a nonlinear integro-differential equation for crack length as a function of time which is coupled with the local energy equation. A regular perturbation technique is used to obtain an analytical solution which compares very well with experimental results.

Hufferd, W. L.↗
NASA NTRS1991

A generic multi-flex-body dynamics, controls simulation tool for space station

An order (n) multiflex body Space Station simulation tool is introduced. The flex multibody modeling is generic enough to model all phases of Space Station from build up through to Assembly Complete configuration and beyond. Multibody subsystems such as the Mobile Servicing System (MSS) undergoing a prescribed translation and rotation are also allowed. The software includes aerodynamic, gravity gradient, and magnetic field models. User defined controllers can be discrete or continuous. Extensive preprocessing of 'body by body' NASTRAN flex data is built in. A significant aspect, too, is the integrated controls design capability which includes model reduction and analytic linearization.

London, Ken W.↗
NASA NTRS2006

Overview of Mars Science Laboratory (MSL) Environmental Program

This viewgraph presentation is an overview of the Mars Science Laboratory (MSL) program. The engineering objectives of the program are to create a Mobile Science Laboratory capable of one Mars Year surface operational lifetime (670 Martian sols = 687 Earth days). It will be able to land and operation over wide range of latitudes, altitudes and seasons It must have controlled propulsive landing and demonstrate improved landing precision via guided entry The general science objectives are to perform science that will focus on Mars habitability, perform next generation analytical laboratory science investigations, perform remote sensing/contact investigations and carry a suite of environmental monitoring instruments. Specific scientific objectives of the MSL are: (1) Characterization of geological features, contributing to deciphering geological history and the processes that have modified rocks and regolith, including the role of water. (2) Determination of the mineralogy and chemical composition (including an inventory of elements such as C, H, N, O, P, S, etc. known to be building blocks for life) of surface and near-surface materials. (3) Determination of energy sources that could be used to sustain biological processes. (4) Characterization of organic compounds and potential biomarkers in representative regolith, rocks, and ices. (5) Determination the stable isotopic and noble gas composition of the present-day bulk atmosphere. (6) Identification potential bio-signatures (chemical, textural, isotopic) in rocks and regolith. (7) Characterization of the broad spectrum of surface radiation, including galactic cosmic radiation, solar proton events, and secondary neutrons. (8) Characterization of the local environment, including basic meteorology, the state and cycling of water and C02, and the near-surface distribution of hydrogen. Several views of the planned MSL and the rover are shown. The MSL environmental program is to: (1) Ensure the flight hardware design is capable of surviving all the environments throughout its mission life time, including ground, transportation, launch, cruise, entry decent and landing (EDL) and surface operation environments. (2) Verify environmental testing and analysis have adequately validated the flight hardware's ability to withstand all natural, self-induced, and mission-activity-induced environments. The planned tests to ascertain the capability of the MSL to perform as desired are reviewed.

spacecraft↗
DOE OSTI2012

Verification of Compartmental Epidemiological Models using Metamorphic Testing, Model Checking and Visual Analytics

Compartmental models in epidemiology are widely used as a means to model disease spread mechanisms and understand how one can best control the disease in case an outbreak of a widespread epidemic occurs. However, a significant challenge within the community is in the development of approaches that can be used to rigorously verify and validate these models. In this paper, we present an approach to rigorously examine and verify the behavioral properties of compartmen- tal epidemiological models under several common modeling scenarios including birth/death rates and multi-host/pathogen species. Using metamorphic testing, a novel visualization tool and model checking, we build a workflow that provides insights into the functionality of compartmental epidemiological models. Our initial results indicate that metamorphic testing can be used to verify the implementation of these models and provide insights into special conditions where these mathematical models may fail. The visualization front-end allows the end-user to scan through a variety of parameters commonly used in these models to elucidate the conditions under which an epidemic can occur. Further, specifying these models using a process algebra allows one to automatically construct behavioral properties that can be rigorously verified using model checking. Taken together, our approach allows for detecting implementation errors as well as handling conditions under which compartmental epidemiological models may fail to provide insights into disease spread dynamics.

Ramanathan, Arvind↗