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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 OSTI2013

Water induced size and structure phase transition of CdS crystals and their photocatalytic property

Graphical abstract: Excellent photocatalytic activity in degradation of RhB was found with the hexagonal CdS nanorods growing along [0 0 0 1] direction, which is a result of the exposed (0 0 0 1) facets in the ends. Display Omitted Highlights: ► CdS microwires and nanorods were attained by a modified CHM approach. ► The phase transition (cubic to hexagonal) was achieved by tuning the amount of H{sub 2}O. ► Excellent photocatalytic activity was found with the hexagonal CdS. ► Hexagonal CdS has the better catalytic property due to more (0 0 0 1) facets exposed. -- Abstract: Single-crystalline CdS microwires (mixed cubic and hexagonal phase) and nanorods (pure hexagonal phase) were synthesized by a modified composite-hydroxide-mediated (CHM) approach. Photocatalytic degradation of rhodamine B with the CdS nanorods was studied under the simulated sunlight irradiation. Crystalline phase transition from cubic to hexagonal phase was achieved by adding a small amount of water in the melts. The phase structures and morphologies of the prepared products were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), selected area of electron diffraction (SAED) and scanning electron microscopy (SEM), respectively. The results show that the pure hexagonal phase structure could be obtained with 5 mL or more than 5 mL water added in the composite-hydroxide melts. The band–gap of the hexagonal nanorods was 2.435 eV observed from UV–vis reflection spectrum. Compared with the CdS nanoparticles (mixed cubic and hexagonal phase), we found that the hexagonal phase structure CdS nanorods revealed much better photocatalytic activity owing to the exposure of (0 0 0 1) polar facet on the end. It is expected that the present research may offer useful guidance to the potential application of CdS in the treatment of environmental pollution.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Cloud condensation nuclei activity of internally mixed particle populations at a remote marine free troposphere site in the North Atlantic Ocean

Here, this study reports results from research conducted at the Observatory of Mount Pico (OMP), 2225 m above mean sea level on Pico Island in the Azores archipelago in June and July 2017. We investigated the chemical composition, mixing state, and cloud condensation nuclei (CCN) activities of long-range transported free tropospheric (FT) particles. FLEXible PARTicle Lagrangian particle dispersion model (FLEXPART) simulations reveal that most air masses that arrived at the OMP during the sampling period originated in North America and were highly aged (average plume age > 10 days). We probed size-resolved chemical composition, mixing state, and hygroscopicity parameter ($\mathcal{κ}$) of individual particles using computer-controlled scanning electron microscopy with an energy-dispersive X-ray spectrometer (CCSEM-EDX). Based on the estimated individual particle mass from elemental composition, we calculated the mixing state index, $χ$. During our study, FT particle populations were internally mixed ($χ$ of samples are between 53% and 87%), owing to the long atmospheric aging time. We used data from a miniature Cloud Condensation Nucleus Counter (miniCCNC) to derive the hygroscopicity parameter, $\mathcal{κ}$ CCNC . Combining $\mathcal{κ}$ CCNC and FLEXPART, we found that air masses recirculated above the North Atlantic Ocean with lower mean altitude had higher $\mathcal{κ}$ CCNC due to the higher contribution of sea salt particles. We used CCSEM-EDX and phase state measurements to predict single-particle $\mathcal{κ}$ ($\mathcal{κ}$ CCSEM-EDX ) values, which overlap with the lower range of $\mathcal{κ}$ CCNC measured below 0.15 % SS. Therefore, CCSEM-EDX measurements can be useful in predicting the lower bound of $\mathcal{κ}$, which can be used in climate models to predict CCN activities, especially in remote locations where online CCN measurements are unavailable.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

On the Spectral Evolution of Hot White Dwarf Stars. II. Time-dependent Simulations of Element Transport in Evolving White Dwarfs with STELUM

White dwarf stars are subject to various element transport mechanisms that can cause their surface composition to change radically as they cool, a phenomenon known as spectral evolution. In this paper, we undertake a comprehensive theoretical investigation of the spectral evolution of white dwarfs. First, we introduce STELUM, a new implementation of the stellar evolutionary code developed at the Université de Montréal. We provide a thorough description of the physical content and numerical techniques of the code, covering the treatment of both stellar evolution and chemical transport. Then, we present two state-of-the-art numerical simulations of element transport in evolving white dwarfs. Atomic diffusion, convective mixing, and mass loss are considered simultaneously as time-dependent diffusive processes and are fully coupled to the cooling. We first model the PG 1159-DO-DB-DQ evolutionary channel: a helium-, carbon-, and oxygen-rich PG 1159 star transforms into a pure-helium DB white dwarf due to gravitational settling and then into a helium-dominated, carbon-polluted DQ white dwarf through convective dredge-up. We also compute for the first time the full DO-DA-DC evolutionary channel: a helium-rich DO white dwarf harboring residual hydrogen becomes a pure-hydrogen DA star through the float-up process and then a helium-dominated, hydrogen-bearing DC star due to convective mixing. We demonstrate that our results are in excellent agreement with available empirical constraints. In particular, our DO-DA-DC simulation perfectly reproduces the lower branch of the bifurcation observed in the Gaia color–magnitude diagram, which can therefore be interpreted as a signature of spectral evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Advanced manufacturing of 3D custom boron-carbide collimators designed for complex environments for neutron scattering

Scattered-beam collimation is a very useful method to reduce unwanted backgrounds and to boost the desired sample signal instead. This approach is of particular interest for samples contained within a complex environment that gives rise to much unwanted parasitic scatter. As neutron scattering instrument and techniques advances, small samples are becoming of more and more interest, which necessitates optimized collimation. Here, in this work, we describe a concept for the design and fabrication of advanced scattered-beam collimation 3D printed from B 4 C specifically tailored for samples contained within a complex environment. This concept is demonstrated through the use of a diamond anvil cell for high pressure experimentation, a technique that very typically requires small samples. The collimators here are designed through a modeling procedure via Monte Carlo neutron ray tracing that encompasses the entire system: the instrument, the complex environment and the collimator. Since the first approach of simply scaling up of the print-size was not successful, a novel concept of a multi-part alternate-blade collimator was developed. This approach addresses printing constraints but gives greater flexibility in design. Its performance is computationally compared against an unprintable progressively tighter blade collimator to assess the effect of alternating blades. No strong difference was observed. Its performance was validated through experimentation at the Spallation Neutron Source. The results emphasize the critical importance of ultra-high precision alignment while showing good overall agreement between simulation and experiment and underscore the feasibility of the method and its real-world application.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Lithium concentration dependent structure and mechanics of amorphous silicon

A better understanding of lithium-silicon alloying mechanisms and associated mechanical behavior is essential for the design of Si-based electrodes for Li-ion batteries. Unfortunately, the relationship between the dynamic mechanical response and microstructure evolution during lithiation and delithiation has not been well understood. We use molecular dynamic simulations to investigate lithiated amorphous silicon with a focus to the evolution of its microstructure, phase composition, and stress generation. The results show that the formation of Li{sub x}Si alloy phase is via different mechanisms, depending on Li concentration. In these alloy phases, the increase in Li concentration results in reduction of modulus of elasticity and fracture strength but increase in ductility in tension. For a Li{sub x}Si system with uniform Li distribution, volume change induced stress is well below the fracture strength in tension.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Identifying the dominant interstitial complex in dilute GaAsN alloys

Significant composition-dependent incorporation of N into non-substitutional sites is often reported for dilute GaAsN alloys. To distinguish (N-N){sub As}, (N-As){sub As}, and (As{sub Ga}-N{sub As}) complexes, we compare Rutherford backscattering spectrometry and nuclear reaction analysis (NRA) spectra with Monte Carlo-Molecular Dynamics simulations along the [100], [110], and [111] directions. For the Monte Carlo simulation, we assume that (N-N){sub As} is aligned along the [111] direction, while (N-As){sub As} is aligned along the [010] direction. The measured channeling NRA spectra exhibit the highest (lowest) yield in the [111] ([100]) directions. Similar trends are observed for simulations of (N-As){sub As}, suggesting that (N-As){sub As} is the dominant interstitial complex in dilute GaAsN.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Membrane Permeability of Fatty Acyl Compounds Studied via Molecular Simulation

Interest in fatty acid-derived products as fuel and chemical precursors has grown substantially. Microbes can be genetically engineered to produce fatty acid-derived products that are able to cross host membranes and can be extracted into an applied organic overlay. This process is thought to be passive, with a rate dependent on the chemistry of the crossing compound. The relationship between the chemical composition and the energetics and kinetics of product accumulation within the overlay is not well understood. Through biased and unbiased molecular simulation, we compute the membrane permeability coefficients from production to extraction for different fatty acyl products, including fatty acids, fatty alcohols, fatty aldehydes, alkanes, and alkenes. These simulations identify specific interactions that accelerate the transit of aldehydes across the membrane bilayer relative to other oxidized products, specifically the lack of hydrogen bonds to the surrounding membrane environment. However, since extraction from the outer membrane leaflet into the organic phase is found to be rate limiting for the entire process, we find that fatty alcohols and fatty aldehydes would both manifest similar fluxes into a dodecane overlay under equivalent conditions, outpacing the accumulation of acids or alkanes into the organic phase. Since aldehydes are known to be highly reactive as well as toxic in high quantities, the findings suggest that indeed fatty alcohols are the optimal long-tail fatty acyl product for extraction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

MAIN SEQUENCE EVOLUTION WITH LAYERED SEMICONVECTION

Semiconvection is a form of mixing in thermally unstable regions that are partially stabilized by composition gradients. It has the greatest potential impact on the evolution of the cores of main sequence stars in the mass range 1.2 M{sub ⊙}–1.7 M{sub ⊙}. We present the first stellar evolution calculations using the new prescription for semiconvective mixing proposed by Wood et al. Semiconvection in stars is predominately layered semiconvection. In our model, the layer height is an adjustable parameter analogous to the mixing length in convection. The rate of mixing inside semiconvective regions is sensitively dependent on the layer height. We find a critical layer height that separates weak semiconvective mixing (where stellar evolution is well-approximated by ignoring semiconvection entirely and using the Ledoux criterion for convection) from strong semiconvective mixing (where all composition gradients are rapidly mixed, so stellar evolution is well-approximated by ignoring them altogether and using the Schwarzschild criterion for convection instead). This critical layer height is much smaller than the minimum layer height derived from simulations so we predict that stellar evolution is nearly the same as in models ran with the Schwarzschild criterion. We also investigate the effects of composition gradient smoothing, finding that it causes convective cores to artificially shrink in the absence of additional mixing beyond the convective boundary. Layered semiconvection with realistic layer heights provides enough such mixing to avoid this problem. Finally, we discuss the potential of detecting layered semiconvection and its implication on convective core sizes in solar-like oscillators.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

A U-bearing composite waste form for electrochemical processing wastes

Metallic/ceramic composite waste forms are being developed to immobilize combined metallic and oxide waste streams generated during electrochemical recycling of used nuclear fuel. Composites were made for corrosion testing by reacting HT9 steel to represent fuel cladding, Zr and Mo to simulate metallic fuel waste, and a mixture of ZrO2, Nd2O3, and UO2 to represent oxide wastes. More than half of the added UO2 was reduced to metal and formed Fe-Zr-U intermetallics and most of the remaining UO2 and all of the Nd2O3 reacted to form zirconates. Fe-Cr-Mo intermetallics were also formed. Microstructure characterization of the intermetallic and ceramic phases that were generated and tests conducted to evaluate their corrosion behaviors indicate composite waste forms can accommodate both metallic and oxidized waste streams in durable host phases. (c) 2018 Elsevier B.V. All rights reserved.

Chen, X. (ORCID:0000000332734431)↗
DOE OSTI2019

Impact of composition modification induced by ion beam Coulomb-drag effects on the nanoindentation hardness of HT9

Accelerator-based ion irradiation is commonly used to simulate neutron damage, in lieu of neutron irradiation due to limited availability of fast flux facilities and little to no activation of the samples. Neutron atypical effects, however, must be recognized and their impact minimized in order to achieve the most accurate microstructural evolution under ion bombardment. Mechanical property changes, which arise from the synergy of numerous radiation-induced changes, are especially susceptible to these neutron atypical effects. Of these effects, a recently studied neutron atypical effect, arising from Coulomb-drag of vacuum contaminants and subsequent compositional alteration, was shown to substantially suppress swelling. Through the use of an ion beam filtering system, the resulting void swelling was shown to closely match neutron irradiation data. In this study, the impact of compositional modification via Coulomb-drag on the mechanical property changes is examined through the use of nanoindentation on a ferritic/martensitic alloy, HT9, irradiated with and without the use of the ion beam filtering system.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Data-Centric Development of Lignin Structure–Solubility Relationships in Deep Eutectic Solvents Using Molecular Simulations

Lignin is a natural source of aromatic chemicals with significant potential as an abundant, renewable feedstock for value-added products. Deep eutectic solvents (DES)–solvents composed of a hydrogen bond donor (HBD) and acceptor (HBA) in varying ratios–have emerged as a highly tunable class of solvents for lignin solubilization. However, the variety of possible DES compositions and limited molecular-scale understanding of lignin solubility makes solvent selection a challenge without laborious trial-and-error experimentation. To address these challenges, we use classical molecular dynamics (MD) simulations to study the interactions of lignin model compounds with various DES–water systems. Quantitative parameters (descriptors) were calculated by postprocessing the MD results and used to train a regression model that predicts experimentally determined solubilities of lignin model compounds. This approach revealed that the most important descriptors of solubility are the system temperature, solute hydrophilicity, and metrics quantifying hydrogen bonding. Maximizing the interactions between solute–HBD (hydrophobic group), water–HBD (hydrophilic group), and water–HBA molecules led to the highest model compound solubility. Our results support a hydrotropic mechanism in which extensive DES–water hydrogen bonding and favorable HBD interactions with the solute promote high solubility. We applied the regression model derived using model compounds to predict the solubility of representative lignin oligomers. The model predicted lignin oligomers’ solubilities in good agreement with experiments, indicating that the simulations of model compounds can be extended to predict the solubility of larger lignin compounds across a range of solvent compositions and temperatures. Furthermore, these findings provide new molecular-scale insight into lignin solubilization mechanisms and a new method for computationally screening potential solvent systems for lignin valorization.

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

Enhanced photocatalytic degradation of phenol over Ag3PO4-BiOCl1−xBrx composites

Highlights: • Ag{sub 3}PO{sub 4}-BiOCl{sub 1−x}Br{sub x} composites were successfully synthesized and characterized. • The band energy of composites can be tunable by solid-solution strategy. • Appropriate band-gap structure facilitates charge separation property and light absorption. - Abstract: In this paper, a series of Ag{sub 3}PO{sub 4}-BiOCl{sub 1−x}Br{sub x} composites with adjustable band gap has been fabricated by using a facile two-step synthetic method. The photocatalytic activity of Ag{sub 3}PO{sub 4}-BiOCl{sub 1−x}Br{sub x} was evaluated by photocatalytic decomposition of phenol aqueous solution under simulated solar light irradiation. The result shows that Ag{sub 3}PO{sub 4}-BiOCl{sub 0.75}Br{sub 0.25} (1:5) composite possesses the best photocatalytic activity among all the as-prepared samples. The photocatalytic activity of Ag{sub 3}PO{sub 4}-BiOCl can be enhanced mainly owing to the strong light absorption ability by loading Ag{sub 3}PO{sub 4} on the surface of BiOCl, while the photocatalytic activities of Ag{sub 3}PO{sub 4}-BiOCl{sub 1−x}Br{sub x} (x = 0.25, 0.5, 0.75 and 1) composites could be enhanced by restraining the recombination of photo-generated electron-hole pairs. The enhanced solar-light photocatalytic activities of Ag{sub 3}PO{sub 4}-BiOCl{sub 1−x}Br{sub x} composites could be ascribed to the adjustable energy band structure, which facilitates the separation of photoinduced carriers. In addition, superoxide radicals (O{sub 2}{sup −}), holes (h{sup +}) and OH are considered to dominate the photocatalytic degration process. Moreover, a possible mechanism of deep understanding on the base of experimental results was proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Using AI Simulations to Dynamically Model Multi-agent Multi-team Energy Systems

The complexity of energy systems is well known as they are complex and intricate systems. As a result, many extant studies have used many simplifications or generalizations that do not accurately reflect the nature of this complex system. In particular, most HVAC systems are modeled as a single unit, or several large units, rather than as a hierarchical composite (e.g., as a floor rather than as a collection of disparate rooms). The net result of this is that the simulations are too generic to perform meaningful analysis, machine learning, or integrated simulation. We propose using a multi-agent multi-team strategic simulations framework called SiMAMT to better define, model, simulate, and learn the HVAC environment. SiMAMT allows us to create distinct models for each type of room, hierarchically aggregate them into units (like floors, or sections), and then into larger sets (like buildings or a campus), and then perform a simulation that interacts with each sub-element individually, the teams of sub-elements collectively, and the entire set in aggregation. Further, and most importantly, we additionally model another ‘team’ within the simulation framework - the users of the systems. Again, each individual is modeled distinctly, aggregated into sub-sets, then collected into large sets. Each user, or agent, is performing on their own but with respect to the larger team goals. This provides a simulation that has a much higher model fidelity and more applicable results that match the real-world.

Franklin, D. Michael↗
DOE OSTI2015

A Monte Carlo study of composition effect of the target assembly entrance foil on the {sup 18}F radioisotope production

In this work, a Monte Carlo simulation was performed to investigate the neutron generation in different materials of entrance foil to a target assembly for [{sup 18}F] FDG production. However, the aim is to study a materials that has, more or less, similar mechanical properties as the Havar{sup R} foil with less generation of secondary particles and without affecting, the yield of FDG production. (authors)

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2019

A 3D percolation model for multicomponent nanocarbon composites: the critical role of nematic transition

A three-dimensional (3D) continuum percolation model has been developed on the basis of Monte Carlo simulation to investigate the percolation behavior of an electrically insulating matrix reinforced with multiple conductive fillers of different dimensionalities. Impenetrable fillers of large aspect ratio are found to preferentially align with each other to maximize the packing entropy rather than forming randomly oriented clusters. This entropy-driven transition from isotropic to nematic phase is shown to critically affect the percolation threshold. It suggests that an isotropic phase with a smaller nematic order parameter leads to a reduction in percolation threshold. In addition, a combination of two fillers with different dimensionalities can achieve a working concentration below the percolation threshold of single component system, which is further validated by the experiments of electrical conductivity in multicomponent multidimensional nanocarbon composites.

Ni, Xiaojuan↗
DOE OSTI2016

TH-AB-209-11: Breast Microcalcification Classification Using Spectral X-Ray Coherent Scatter Computed Tomography

Purpose: To investigate the ability of Coherent Scatter Computed Tomography (CSCT) to distinguish non-invasively between type I calcifications, consisting of calcium oxalate dihydrate (CO) compounds which are more often associated with benign lesions, and type II calcifications containing hydroxyapatite (HA) which are predominantly associated with malignant tumors. Methods: The coherent scatter cross sections of HA and CO were measured using an energy dispersive x-ray diffractometer. The measured cross sections were introduced into MC-GPU Monte Carlo simulation code for studying the applicability of CSCT to discriminate between the two types of microcalcifications within the whole breast. Simulations were performed on a virtual phantom with inserted HA and CO spots of different sizes and placed in regions of interest having different background compositions. We considered a polychromatic x-ray source and an energy resolving photon counting detector. We applied an algorithm that estimates scatter components in projection space in order to obtain material-specific images of the breast. As material components adipose, glandular, HA and CO were used. The relative contrast of HA and CO components were used for type I and type II microcalcification discrimination. Results: The reconstructed CSCT images showed material-specific component-contrast values, with the highest CO or HA component contrast corresponding generally to the actual CO or HA feature, respectively. The discrimination performance varies with the x-ray intensity, calcification size, and background composition. The results were summarized using receiver operating characteristic (ROC) analysis with the area under the curve (AUC) taken as an overall indicator of discrimination performance and showing high AUC values up to unity. Conclusion: The simulation results obtained for a uniform breast imaging phantom indicate that CSCT has potential to be used as a non-invasive method for discrimination between type I and type II microcalcifications.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Au 133 (SPh - t Bu) 52 Nanomolecules: X-ray Crystallography, Optical, Electrochemical, and Theoretical Analysis

Crystal structure determination has revolutionized modern science in biology, chemistry, and physics. However, the difficulty in obtaining periodic crystal lattices which are needed for X-ray crystal analysis has hindered the determination of atomic structure in nanomaterials, known as the "nanostructure problem". Here, by using rigid and bulky ligands, we have overcome this limitation and successfully solved the X-ray crystallographic structure of the largest reported thiolated gold nanomolecule, Au133S52. The total composition, Au-133(SPh-tBu)(52), was verified using high resolution electrospray ionization mass spectrometry (ESI-MS). The experimental and simulated optical spectra show an emergent surface plasmon resonance that is more pronounced than in the slightly larger Au-144(SCH2CH2Ph)(60). Theoretical analysis indicates that the presence of rigid and bulky ligands is the key to the successful crystal formation.

Dass, Amala↗
DOE OSTI2015

Coupling of Thermochemistry Solver THERMOCHIMICA with MOOSE/BISON

THERMOCHIMICA is a computational library for chemical thermodynamics. It determines a unique combination of phases and their compositions for a prescribed chemical composition, temperature and pressure. The solver and the underlying thermodynamic models can be used to estimate the chemical state and various constitutive and transport properties necessary for nuclear fuel performance modeling. Our NEAMS research project focuses on the development of nuclear fuel thermodynamics models and computational thermodynamics equilibrium solvers, and their implementation into Idaho National Laboratory (INL) nuclear fuel performance simulation system MOOSE/BISON. This report documents the software integration of THERMOCHIMICA with MOOSE/BISON using the current INL development framework GitLab. The THERMOCHIMICA implementation is demonstrated on modeling oxygen related phenomena in irradiated fuel, such as calculation of oxygen to metal ratio in the fluorite phase, oxygen partial pressure, oxygen chemical potential and oxygen transport. Experimental measurements from the open literature were used to validate the implemented models and illustrate functionality of the developed thermodynamics module. The calculations are based on chemical element inventory provided by neutronics, isotopic depletion, transmutation and decay calculations in the SCALE system. The burnup calculation in BISON can also be used for elemental composition although it provides only a limited set. Coupling of THERMOCHIMICA with other codes that can provide chemical composition of irradiated fuel for BISON simulations is currently being explored.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗