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At least 1,351 records · Page 75

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DOE OSTI2025

Fundamental Studies of Soiling and Cementation of PV Cover Glass Materials: Addressing Reliability with Advanced X-ray Scattering/Spectroscopy and First Principles Modeling (Final Technical Report)

Accumulation of soils and other particulate matter on the front cover glass of solar photovoltaic (PV) modules results in transmission losses that detrimentally affect the power output of PV installations. The conventional solution to this problem is manual abrasive scrubbing of modules, which entails significant water usage and manpower. To further combat this issue, there is a concerted effort within the PV industry to develop anti-soiling (AS) coatings to mitigate power losses due to soiling of PV modules, which can exceed 35% in some cases. However, relatively little is known about the fundamental physical and chemical mechanisms that enable anti-soiling behavior. In this project, a combination of advanced X-ray analysis tools and first principles computational modeling has employed to understand the physical and chemical interactions between environmental soils and PV cover glass materials. The specific objectives were: 1) investigate soiling interactions and cementation behavior of relevant PV materials, including bare glass, conventional antireflective (AR) coatings, and a commercial AS coating, using a library of representative particulate soils, and 2) utilize first principles computational spectroscopy modeling to interpret the experimental X-ray spectroscopy measurements and determine the detailed surface chemistry changes that occur on these surfaces in the presence of soiling and cementation.

14 SOLAR ENERGY↗

NASA NTRS1984

Magnetohydrodynamic modelling of interplanetary disturbances between the sun and earth

A time-dependent, nonplanar, two-dimensional magnetohydrodynamic computer model is used to simulate a series, separately examined, of solar flare-generated shock waves and their subsequent disturbances in interplanetary space between the sun and the earth's magnetosphere. The 'canonical' or ansatz series of shock waves include initial velocities near the sun over the range 500 to 3500 km/s. The ambient solar wind, through which they propagate, is taken to be a steady state homogeneous plasma (that is, independent of heliolongitude) with a representative set of plasma and magnetic field parameters. Complete sets of solar wind plasma and magnetic field parameters are presented and discussed. Particular attention is addressed to the MHD model's ability to address fundamental operational questions vis-a-vis the long-range forecasting of geomagnetic disturbances. These questions are: (1) will a disturbance (such as the present canonical series of solar flare shock waves) produce a magnetospheric and ionospheric disturbance, and, if so, (2) when will it start, (3) how severe will it be, and (4) how long will it last? The model's output is used to compute various solar wind indices of current interest as a demonstration of the model's potential for providing 'answers' to these questions.

Dryer, M.↗

NASA NTRS1992

A modeling study of the time-averaged electric currents in the vicinity of isolated thunderstorms

A thorough examination of the results of a time-dependent computer model of a dipole thunderstorm revealed that there are numerous similarities between the time-averaged electrical properties and the steady-state properties of an active thunderstorm. Thus, the electrical behavior of the atmosphere in the vicinity of a thunderstorm can be determined with a formulation similar to what was first described by Holzer and Saxon (1952). From the Maxwell continuity equation of electric current, a simple analytical equation was derived that expresses a thunderstorm's average current contribution to the global electric circuit in terms of the generator current within the thundercloud, the intracloud lightning current, the cloud-to-ground lightning current, the altitudes of the charge centers, and the conductivity profile of the atmosphere. This equation was found to be nearly as accurate as the more computationally expensive numerical model, even when it is applied to a thunderstorm with a reduced conductivity thundercloud, a time-varying generator current, a varying flash rate, and a changing lightning mix.

Driscoll, Kevin T.↗

DOE OSTI2024

LPBF Processability of NiTiHf Alloys: Systematic Modeling and Single-Track Studies

Research into the processability of NiTiHf high-temperature shape memory alloys (HTSMAs) via laser powder bed fusion (LPBF) is limited; nevertheless, these alloys show promise for applications in extreme environments. This study aims to address this limitation by investigating the printability of four NiTiHf alloys with varying Hf content (1, 2, 15, and 20 at. %) to assess their suitability for LPBF applications. Solidification cracking is one of the main limiting factors in LPBF processes, which occurs during the final stage of solidification. To investigate the effect of alloy composition on printability, this study focuses on this defect via a combination of computational modeling and experimental validation. To this end, solidification cracking susceptibility is calculated as Kou’s index and Scheil–Gulliver model, implemented in Thermo-Calc/2022a software. An innovative powder-free experimental method through laser remelting was conducted on bare NiTiHf ingots to validate the parameter impacts of the LPBF process. The result is the processability window with no cracking likelihood under diverse LPBF conditions, including laser power and scan speed. This comprehensive investigation enhances our understanding of the processability challenges and opportunities for NiTiHf HTSMAs in advanced engineering applications.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Diagnosing up-scattered deuterium–tritium fusion neutrons produced in burning plasmas at the National Ignition Facility (invited)

In the push to higher performance fusion plasmas, two critical quantities to diagnose are α-heat deposition that can improve and impurities mixed into the plasma that can limit performance. In high-density, highly collisional inertial confinement fusion burning plasmas, there is a significant probability that deuterium–tritium (DT) fusion products, 14.1 MeV neutrons and 3.5 MeV α-particles, will collide with and deposit energy onto (“up-scatter”) surrounding deuterium and tritium fuel ions. These up-scattered D and T ions can then undergo fusion while in-flight and produce an up-scattered neutron (15–30 MeV). These reaction-in-flight (RIF) neutrons can then be uniquely identified in the measured neutron energy spectrum. Further, the magnitude, shape, and relative size of this spectral feature can inform models of stopping-power in the DT plasma and hence is directly proportional to α-heat deposition. In addition, the RIF spectrum can be related to mix into the burning fuel, particularly relevant for high-Z shell and other emerging National Ignition Facility platforms. The neutron time-of-flight diagnostic upgrades needed to obtain this small signal, ~10 –5 times the primary DT neutron peak, will be discussed. Results from several gain > 1 implosions will be shown and compared to previous RIF spectra. Finally, comparisons of experimental data to a simplified computational model will be made.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Rational Enzyme Design for Controlled Functionalization of Acetylated Xylan for Cell-Free Polymer Biosynthesis

Xylan O-acetyltransferase 1 (XOAT1) is involved in O-acetylating the backbone of hemicellulose xylan. Recent structural analysis of XOAT1 showed two unequal lobes forming a cleft that is predicted to accommodate and position xylan acceptors into proximity with the catalytic triad. Here, we used docking and molecular dynamics simulations to investigate the optimal orientation of xylan in the binding cleft of XOAT1 and identify putative key residues (Gln445 and Arg444 on Minor lobe & Asn312, Met311 and Asp403 on Major lobe) involved in substrate interactions. Site-directed mutagenesis coupled with biochemical analyses revealed the major lobe of XOAT1 is important for xylan binding. Mutation of single key residues yielded XOAT1 variants with various enzymatic efficiencies that are applicable to one-pot synthesis of xylan polymers with different degrees of O-acetylation. Taken together, our results demonstrate the effectiveness of computational modeling in guiding enzyme engineering aimed at modulating xylan and redesigning plant cell walls.

93 SC - Biological and Environmental Research (BER↗

DOE OSTI2024

Quantum sensing effect of electron tunneling in DQD/analyte complex

We investigate electron tunneling between quantum dots and molecules to propose a quantum sensor. This sensor consists of double quantum dots (DQD) with energy levels specifically tailored to mirror those of the target analyte. By analyzing the spectral distribution of electron localizations in the DQD system, we can delineate the analyte’s spectrum and deduce its composition by comparing it with a reference sample. To understand electron tunneling dynamics within the DQD/analyte complex, we performed three-dimensional computational modeling applying the effective potential approach to the InAs/GaAs heterostructure. In this modeling, we mimicked the analyte spectrum by utilizing a quantum well characterized by a quasi-discrete spectrum. Our calculations reveal the inherent potential of utilizing this method as a highly sensitive and selective sensor.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2022

Modeling assisted synthesis of Zr-doped Li 3-x In 1-x Zr x Cl 6 with ultrahigh ionic conductivity for lithium-ion batteries

All-solid-state lithium-ion batteries (ASSLBs) are an important milestone for the future of energy storage because of their capability of impressive energy density and outstanding safety. However, oxide and sulfide solid-state electrolytes (SSEs) suffer from either low ionic conductivity or poor chemical stability. In contrast, halide-based SSEs, are promising as candidate materials owing to high conductivity, good stability, and broad cathode compatibility. Though element doping of the SSEs is an effective and common approach to further improve their electrochemical properties, dopant exploration and optimization through solely experimental trials are both costly and time-consuming. For this aspect, computational simulations for dopant element and concentration screening are adopted in this research and zirconium is selected as a suitable dopant for Li 3 InCl 6 . Further, the synthesized Li 2.75 In 0.75 Zr 0.25 Cl 6 exhibited Li ionic conductivity of 5.82 x 10 -3 Scm -1 at room temperature, which is the highest among reported halide SSEs. The ASSLB formed with Li 2 CoO 2 -Li 2.75 In 0.75 Zr 0.25 Cl 6 -Li/In delivers a high initial capacity of 129.3 mAh∙g -1 . Conclusively, this work provides an effective approach which combines computational modeling and experimental verification for the development of halide SSEs with improved stability and conductivity. The successful design approach and compelling results provide further possibilities and capabilities in future SSE research.

25 ENERGY STORAGE↗

DOE OSTI2020

Simulation-aided occupant-centric building design: A critical review of tools, methods, and applications

Occupants are active participants in their built environment, affecting its performance while simultaneously being affected by its design and indoor environmental conditions. With recent advances in computer modeling, simulation tools, and analysis techniques, topics such as human-building interactions and occupant behavior have gained significant interest in the literature given their premise of improving building design processes and operating strategies. In practice, the focus of occupant-centric literature has been mostly geared towards the latter (i.e., operation), leaving the implications on building design practices underexplored. This paper fills the gap by providing a critical review of existing studies applying computer-based modeling and simulation to guide occupant-centric building design. The reviewed papers are organized along four main themes, namely occupant-centric: (i) metrics of building performance, (ii) modeling and simulation approaches, (iii) design methods and applications, and (iv) supporting practices and mechanisms. Important barriers are identified for a more effective application of occupant-centric building design practices, including the limited consideration of metrics beyond energy efficiency (e.g., occupant well-being and space planning), the limited implementation and validation of the proposed methods, and the lack of integration of occupant behavior modeling in existing building performance simulation tools. Finally, future research directions are discussed, covering large-scale international data collection efforts to move from generic assumptions about occupant behavior to specific/localized knowledge, improved metrics of measuring building performance, and improved industry practices, such as building codes, to promote an occupant-in-the-loop approach to the building design process.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1976

Payload/orbiter contamination control requirement study: Computer interface

A preliminary assessment of the computer interface requirements of the Spacelab configuration contamination computer model was conducted to determine the compatibility of the program, as presently formatted, with the computer facilities at MSFC. The necessary Spacelab model modifications are pointed out. The MSFC computer facilities and their future plans are described, and characteristics of the various computers as to availability and suitability for processing the contamination program are discussed. A listing of the CDC 6000 series and UNIVAC 1108 characteristics is presented so that programming requirements can be compared directly and differences noted.

Bareiss, L. E.↗

NASA NTRSDate not supplied

AMMPER: a user-friendly agent-based model that recapitulates simple metabolic responses of yeast to deep-space radiation

For humans venturing to deep space, radiation exposure poses a major health risk. Fundamental research into the biological effects of space radiation are essential for enabling exploration, and the first experimental organisms we send to deep space will be microbial. Yet there are many ways in which microorganisms are likely to experience the effects of high-energy particle radiation (such as Galactic Cosmic Rays) differently from multicellular animals, partly due to the simple fact that microbes are small and unicellular-- less likely to get hit in the first place, and less likely to communicate damage between cells. Computational modeling can aid in designing experiments and predicting the biological effects of radiation, but thus far particle radiation models have not focused on microbes. Here we present the latest developments in AMMPER, the Agent-based Model for Microbial Populations Exposed to Radiation. Originally written in 2021, AMMPER is a Python-based model that incorporates radiation track data from NASA's RITRACKS software and simulates the growth, damage, and death of yeast cells in 3D. It is now freely available as an open-source package on NASA's GitHub repository. Recent improvements include the ability to simulate the dynamics of alamarBlue, a color-changing redox dye commonly used to track metabolic activity in microbial spaceflight experiments. We demonstrate that a simple blue-pink-clear transition model is able to recapitulate key features observed in empirical data from ground studies. AMMPER also includes a new graphical user interface and introductory tutorial to facilitate ease of use by a wider audience. AMMPER can help us to understand how spatially heterogeneous particle radiation damage at the single-cell level can translate to growth differences at the population level, ultimately allowing us to better interpret experiments using microbes as model organisms and how well their results apply to humans.

yeast↗

NASA NTRS2016

A Dual-Plane PIV Study of Turbulent Heat Transfer Flows

Thin film cooling is a widely used technique in turbomachinery and rocket propulsion applications, where cool injection air protects a surface from hot combustion gases. The injected air typically has a different velocity and temperature from the free stream combustion flow, yielding a flow field with high turbulence and large temperature differences. These thin film cooling flows provide a good test case for evaluating computational model prediction capabilities. The goal of this work is to provide a database of flow field measurements for validating computational flow prediction models applied to turbulent heat transfer flows. In this work we describe the application of a Dual-Plane Particle Image Velocimetry (PIV) technique in a thin film cooling wind tunnel facility where the injection air stream velocity and temperatures are varied in order to provide benchmark turbulent heat transfer flow field measurements. The Dual-Plane PIV data collected include all three components of velocity and all three components of vorticity, spanning the width of the tunnel at multiple axial measurement planes.

Turbulent heat transfer↗

NASA NTRS1995

VRA Modeling, phase 1

The destruction of organic contaminants in waste water for closed systems, such as that of Space Station, is crucial due to the need for recycling the waste water. A co-current upflow bubble column using oxygen as the gas phase oxidant and packed with catalyst particles consisting of a noble metal on an alumina substrate is being developed for this process. The objective of this study is to develop a plug-flow model that will predict the performance of this three phase reactor system in destroying a multicomponent mixture of organic contaminants in water. Mass balances on a series of contaminants and oxygen in both the liquid and gas phases are used to develop this model. These mass balances incorporate the gas-to-liquid and liquid-to-particle mass transfer coefficients, the catalyst effectiveness factor, and intrinsic reaction rate. To validate this model, a bench scale reactor has been tested at Michigan Technological University at elevated pressures (50-83 psig,) and a temperature range of 200 to 290 F. Feeds consisting of five dilute solutions of ethanol (approx. 10 ppm), chlorobenzene (approx. 20 ppb), formaldehyde (approx. 100 ppb), dimethyl sulfoxide (DMSO approx. 300 ppb), and urea (approx. 20 ppm) in water were tested individually with an oxygen mass flow rate of 0.009 lb/h. The results from these individual tests were used to develop the kinetic parameter inputs necessary for the computer model. The computer simulated results are compared to the experimental data obtained for all 5 components run in a mixture on the differential test column for a range of reactor contact times.

Kindt, Louis M.↗

DOE OSTI2023

X-ray induced electron and ion fragmentation dynamics in IBr

Characterization of the inner-shell decay processes in molecules containing heavy elements is key to understanding x-ray damage of molecules and materials and for medical applications with Auger-electron-emitting radionuclides. The 1s hole states of heavy atoms can be produced by absorption of tunable x rays and the resulting vacancy decays characterized by recording emitted photons, electrons, and ions. The 1s hole states in heavy elements have large x-ray fluorescence yields that transfer the hole to intermediate electron shells that then decay by sequential Auger-electron transitions that increase the ion’s charge state until the final state is reached. In molecules, the charge is spread across the atomic sites, resulting in dissociation to energetic atomic ions. We have used x-ray/ion coincidence spectroscopy to measure charge states and energies of Iq+ and Brq′+ atomic ions following 1s ionization at the I and Br K-edges of IBr. We present the charge states and kinetic energies of the two correlated fragment ions associated with core-excited states produced during the various steps of the cascades. Here, to understand the dynamics leading to the ion data, we develop a computational model that combines Monte-Carlo/Molecular-Dynamics (MC/MD) simulations with a classical over-the-barrier model to track inner-shell cascades and redistribution of electrons in valence orbitals and nuclear motion of fragments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Cross-code comparison of the impact of the fill tube on high yield implosions on the National Ignition Facility

Fill tubes are used to inject deuterium and tritium fuel into inertial confinement fusion capsules fielded on the National Ignition Facility. These fill tubes have been shown to have a detrimental effect on capsule performance, primarily by introducing a low-density pathway into the central fuel region that enables the jetting of ablation material into the hot spot. Due to the complexity of the highly nonlinear flow associated with the fill tube and the challenge of diagnosing the evolution of the fill tube jet late in the implosion experiments, the uncertainty in how this perturbation source evolves is great. In this work, we report on the results of a detailed code comparison performed to understand uncertainties in computational modeling of the impact of fill tubes on implosion performance. The study employed two radiation-hydrodynamics codes, HYDRA and xRAGE, which employ very different meshing strategies and hydrodynamics solvers, as well as two radiation transport methodologies, discrete ordinates and multi-group diffusion. Our results demonstrate generally good agreement between codes through most of the implosion although they indicate sensitivity to opacity averaging methods. Late in the implosion, differences arise in the distribution and amount of contaminant although these differences have a remarkably small impact on the amount of yield reduction due to the fill tube. While these results demonstrate sensitivity in fill tube modeling to algorithmic choices, the observed differences between codes are small relative to known sensitivities due to expected variations in the fill tube geometry. Finally, we have developed a methodology for performing multi-group diffusion simulations that show good agreement with the more accurate discrete ordinates method

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

BARC Element Classifier (barc)

SAND2024-02120O This program enumerates and classifies all possible functional elements in several different categories within the Ballistic Asynchronous Reversible Computing (barc) model of computation. barc software is a research tool that is being used to help document the possible digital behaviors of primitive functional elements in the ABRC a.k.a. BARC model of computation. The method of operation of this software leverages elementary concepts and methods from discrete mathematics: combinatorics (permutations), partitions and equivalence classes, symmetry transformations, and the theory of finite groups. Implementation is in Python programming language. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Frank, Michael↗

NASA NTRS2014

Modeling Materials: Design for Planetary Entry, Electric Aircraft, and Beyond

NASA missions push the limits of what is possible. The development of high-performance materials must keep pace with the agency's demanding, cutting-edge applications. Researchers at NASA's Ames Research Center are performing multiscale computational modeling to accelerate development times and further the design of next-generation aerospace materials. Multiscale modeling combines several computationally intensive techniques ranging from the atomic level to the macroscale, passing output from one level as input to the next level. These methods are applicable to a wide variety of materials systems. For example: (a) Ultra-high-temperature ceramics for hypersonic aircraft-we utilized the full range of multiscale modeling to characterize thermal protection materials for faster, safer air- and spacecraft, (b) Planetary entry heat shields for space vehicles-we computed thermal and mechanical properties of ablative composites by combining several methods, from atomistic simulations to macroscale computations, (c) Advanced batteries for electric aircraft-we performed large-scale molecular dynamics simulations of advanced electrolytes for ultra-high-energy capacity batteries to enable long-distance electric aircraft service; and (d) Shape-memory alloys for high-efficiency aircraft-we used high-fidelity electronic structure calculations to determine phase diagrams in shape-memory transformations. Advances in high-performance computing have been critical to the development of multiscale materials modeling. We used nearly one million processor hours on NASA's Pleiades supercomputer to characterize electrolytes with a fidelity that would be otherwise impossible. For this and other projects, Pleiades enables us to push the physics and accuracy of our calculations to new levels.

Supercomputing↗

DOE OSTI2022

The effect of polymer stiffness on magnetization reversal of magnetorheological elastomers

Ultrasoft magnetorheological elastomers (MREs) offer convenient real-time magnetic field control of mechanical properties that provides a means to mimic mechanical cues and regulators of cells in vitro. Here, we systematically investigate the effect of polymer stiffness on magnetization reversal of MREs using a combination of magnetometry measurements and computational modeling. Poly-dimethylsiloxane-based MREs with Young’s moduli that range over two orders of magnitude were synthesized using commercial polymers Sylgard™ 527, Sylgard 184, and carbonyl iron powder. The magnetic hysteresis loops of the softer MREs exhibit a characteristic pinched loop shape with almost zero remanence and loop widening at intermediate fields that monotonically decreases with increasing polymer stiffness. A simple two-dipole model that incorporates magneto-mechanical coupling not only confirms that micrometer-scale particle motion along the applied magnetic field direction plays a defining role in the magnetic hysteresis of ultrasoft MREs but also reproduces the observed loop shapes and widening trends for MREs with varying polymer stiffnesses.

36 MATERIALS SCIENCE↗