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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Experimental investigation of cross flow mixing in a randomly packed bed and streamwise vortex characteristics using particle image velocimetry and proper orthogonal decomposition analysis

The study of flow and heat transfer through porous media or randomly packed beds is important as these configurations are widely used in many engineering applications, for example, heat energy storage, chemical catalytic reactors, and nuclear reactors. The flow mixing characteristics in a cross-flow plane of a facility with randomly packed spheres at an aspect ratio of 6.3 were experimentally investigated. The velocity fields at several regions of the cross-flow plane located in the vicinity of the wall and in the pores between spheres were obtained by applying the matched-index-of-refraction and time-resolved particle image velocimetry (TR-PIV) techniques for Reynolds numbers ranging from 700 to 1700. The TR-PIV results revealed various flow patterns in the transverse plane of the packed spheres, including swirling flow structures aligned with the axial flow direction, a strong bypass flow near the enclosure wall, and a circulation region created when the bypass flow ejected into a large spatial gap. When the Reynolds number was increased, the peaks of root-mean-square fluctuating velocities, $u'_{rms}$ and $v'_{rms}$, were found to increase approximately at the same ratio as the increase in Reynolds number, and the magnitude of the Reynolds stress increased considerably. In addition, the characteristics of flow mixing in different flow regions were investigated via the two-point cross-correlation of fluctuating velocities. Using Taylor’s hypothesis, the vorticity iso-surfaces were constructed. Thus, constructed iso-surfaces showed that shear layers generated from the bypass flow gaps were stretched, broken into smaller flow structures, and then evolved as vortex pairs when entering the neighboring gaps. The results obtained by applying proper orthogonal decomposition (POD) analysis to the velocity fields showed that the statistically dominant flow structures had approximately the same size and shape as those depicted by Taylor’s hypothesis. Vortex characteristics, such as populations, spatial distributions, and strengths, for various spatial regions and Reynolds numbers were obtained by a combination of POD analysis and vortex identification.

42 ENGINEERING↗
DOE OSTI2020

GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions

We present an implementation of all-electron density-functional theory for massively parallel GPU-based platforms, using localized atom-centered basis functions and real-space integration grids. Special attention is paid to domain decomposition of the problem on non-uniform grids, which enables compute- and memory-parallel execution across thousands of nodes for real-space operations, e.g. the update of the electron density, the integration of the real-space Hamiltonian matrix, and calculation of Pulay forces. To assess the performance of our GPU implementation, we performed benchmarks on three different architectures using a 103-material test set. We find that operations which rely on dense serial linear algebra show dramatic speedups from GPU acceleration: in particular, SCF iterations including force and stress calculations exhibit speedups ranging from 4.5 to 6.6. For the architectures and problem types investigated here, this translates to an expected overall speedup between 3–4 for the entire calculation (including non-GPU accelerated parts), for problems featuring several tens to hundreds of atoms. Additional calculations for a 375-atom Bi2Se3 bilayer show that the present GPU strategy scales for large-scale distributed-parallel simulations.

42 ENGINEERING↗
DOE OSTI2016

Indium Oxide Thin Films by Atomic Layer Deposition Using Trimethylindium and Ozone

We investigated the atomic layer deposition (ALD) of indium oxide (In2O3) thin films using alternating exposures of trimethylindium (TMIn) and a variety of oxygen sources: ozone (O-3), O-2, deionized H2O, and hydrogen peroxide (H2O2). We used in situ quartz crystal microbalance measurements to evaluate the effectiveness of the different oxygen sources and found that only O-3 yielded viable and sustained 111203 growth with TMIn. These measurements also provided details about the In2O3 growth mechanism and enabled us to verify that both the TMIn and O-3 surface reactions were self-limiting. In2O3 thin films were prepared and characterized using X-ray diffraction, ultraviolet visible spectrophotometry, spectroscopic ellipsometry, X-ray photoelectron spectroscopy, and scanning electron microscopy. The electrical transport properties of these layers were studied by Hall probe measurements. We found that, at deposition temperatures within the range of 100-200 degrees C, the In2O3 growth per cycle was nearly constant at 0.46 angstrom/cycle and the films were dense and pure. The film thickness was highly uniform (<0.3% variation) along the 45 cm length of our tubular ALD reactor. At higher growth temperatures the In2O3 growth per cycle increased due to thermal decomposition of the TMIn. The ALD In2O3 films showed resistivities as low as 3.2 x 10(-3) Omega cm, and carrier concentrations as large as 7.0 x 10(19) cm(-3). This TMIn/O-3 process for In2O3 ALD should be suitable for eventual scale-up in photovoltaics.

atomic layer deposition↗
DOE OSTI2025

Testing the thermal Sunyaev-Zel’dovich power spectrum of a halo model using hydrodynamical simulations

Statistical properties of large-scale cosmological structures serve as powerful tools for constraining the cosmological properties of our Universe. Tracing the gas pressure, the thermal Sunyaev-Zel’dovich (tSZ) effect is a biased probe of mass distribution and, hence, can be used to test the physics of feedback or cosmological models. Therefore, it is crucial to develop robust modelling of hot gas pressure for applications to tSZ surveys. Since gas collapses into bound structures, it is expected that most of the tSZ signal is within halos produced by cosmic accretion shocks. Hence, simple empirical halo models can be used to predict the tSZ power spectra. In this study, we employed the HMx halo model to compare the tSZ power spectra with those of several hydrodynamical simulations: the Horizon suite and the Magneticum simulation. We examine various contributions to the tSZ power spectrum across different redshifts, including the one- and two-halo term decomposition, the amount of bound gas, the importance of different masses, and the electron pressure profiles. Our comparison of the tSZ power spectrum reveals discrepancies between the halo model and cosmological simulations that increase with redshift. We find a 20% to 50% difference between the measured and predicted tSZ angular power spectrum over the multipole range ℓ = 10 3 − 10 4 . Our analysis reveals that these differences are driven by the excess of power in the predicted two-halo term at low k and in the one-halo term at high k . At higher redshifts ( z ∼ 3), simulations indicate that more power comes from outside the virial radius than from inside, suggesting a limitation in the applicability of the halo model. We also observe differences in the pressure profiles, despite the fair level of agreement on the tSZ power spectrum at low redshift with the default calibration of the halo model. In conclusion, our study suggests that the properties of the halo model need to be carefully controlled against real or mock data to be proven useful for cosmological purposes.

Ayçoberry, Emma (ORCID:0000000292351195)↗
DOE OSTI2014

Multicycle rapid thermal annealing optimization of Mg-implanted GaN: Evolution of surface, optical, and structural properties

The first step of a multi-cycle rapid thermal annealing process was systematically studied. The surface, structure, and optical properties of Mg implanted GaN thin films annealed at temperatures ranging from 900 to 1200 °C were investigated by Raman spectroscopy, photoluminescence, UV-visible spectroscopy, atomic force microscopy, and Nomarski microscopy. The GaN thin films are capped with two layers of in-situ metal organic chemical vapor deposition -grown AlN and annealed in 24 bar of N{sub 2} overpressure to avoid GaN decomposition. The crystal quality of the GaN improves with increasing annealing temperature as confirmed by UV-visible spectroscopy and the full widths at half maximums of the E{sub 2} and A{sub 1} (LO) Raman modes. The crystal quality of films annealed above 1100 °C exceeds the quality of the as-grown films. At 1200 °C, Mg is optically activated, which is determined by photoluminescence measurements. However, at 1200 °C, the GaN begins to decompose as evidenced by pit formation on the surface of the samples. Therefore, it was determined that the optimal temperature for the first step in a multi-cycle rapid thermal anneal process should be conducted at 1150 °C due to crystal quality and surface morphology considerations.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Constraints on Triple Oxygen Isotope Kinetics

Triple oxygen isotope methods (e.g., using δ 18 O, and Δ′ 17 O) have been used to classify meteorites, to constrain atmospheric chemistry, and to estimate primary productivity, among other uses. Such utility relies on the mass dependency of most chemical reactions: δ 17 O is proportional to δ 18 O by roughly a factor of 0.5. However, in detail, mass-dependency factors vary. While constraints on mass dependency are well established for equilibrium isotope effects, similar constraints for kinetic isotope effects are lacking. Using an ab initio Monte Carlo approach (see envelopes in Figure 1), we find the range of kinetic isotope effects (i.e., resulting from unidirectional chemical reactions) contains and exceeds the range of accessible equilibrium isotope effects for the 16 O 17 O 18 O system (Hayles and Killingsworth, 2022). Accessible kinetic isotope effects can yield Δ′ 17 O variations as large 0.8 ‰ from a single kinetic fractionation step. Reactions that yield the largest deviations from equilibrium are those with the largest molecular mass difference between decomposition fragments, typically the two products such as a gas and solid generated from the thermal decomposition of an initial solid. Comparison of DFT transition state model results against previously published experiments on the thermal decomposition of calcite (CaCO 3 ) (Miller et al., 2002) and dehydroxylation of brucite (Mg(OH) 2 ) (Clayton and Mayeda, 2009) show they are matched with mass-dependent kinetic isotope effects. This approach can be applied to any system with more than two isotopes.

Oxygen isotopes↗
DOE OSTI2017

Characterization of biochar prepared from biogas digestate

Highlights: • Solid digestate (SD) is a potential feedstock for preparing biochars. • The optimal BET surface area of resulting biochar from SD is over 100 m{sup 2}/g. • The higher temperature leads to the increase in true density of resulting biochar, but exhibited a decreased higher heating value. • The SD-based biochar may be used as a biofertilizer due to the mesoporosity and the abundant in nutrient minerals. - Abstract: In the study, the biogas digestate was evaluated as a potential feedstock for preparing biochars at a broad temperature range of 300–900 °C. The physico-chemical and pore properties of the resulting biochars (denoted as SDBC, solid digestate biochar), including calorific value (higher heating value), surface area/pore volume/pore size distribution, true density, scanning electron microscopy – energy dispersive X-ray spectroscopy (SEM-EDS) and X-ray powder diffraction (XRD), were studied. It was found that the higher heating values of the SDBC products were on a decreasing trend as pyrolysis temperature increased, but they indicated an increase in true density. The results are probably associated with the active pyrolysis of the lignocellulosic fragments and the calcination (or shrinkage) processes, thus resulting in the increased contents of aromatic carbon clusters and main mineral constituents remained. Based on the pore properties, pyrolysis temperature at around 800 °C seemed to be the optimal condition for producing SDBC, where its Brunauer-Emmet-Teller (BET) surface area (>100 m{sup 2}/g) largely increased as compared to that of the digestate feedstock (<1 m{sup 2}/g). Furthermore, the main compositions of mineral ash in the resulting biochar could exist as phosphates, carbonates, or oxides of calcium and other alkali/alkaline earth elements. According to the data on EDS and XRD, more pores could be significantly generated under severe pyrolysis (>700 °C) due to the high aromaticity via the thermal decomposition of lignocelluloses and the volatilization of inorganic minerals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

In-situ analysis of hydrazine decomposition products

A gas analyzer utilizing a nondispersive infrared (NDIR) detection system was used to monitor the ammonia and water vapor content of the products of a previously unused hydrazine gas generator. This provided an in-situ measurement of the generator's efficiency difficult to obtain by other means. The analyzer was easily installed in both the calibration and hydrazine systems, required no maintenance other than periodic zero adjustments, and performed well for extended periods in the operating range tested. The catalyst bed operated smoothly and repeatably during the 28 hr of testing. No major transients were observed on startup or during steady state operation. The amount of ammonia in the output stream of the gas generator was found to be a strong function of temperature at catalyst bed temperatures below 450 C. At temperatures above this, the efficiency remained nearly constant. On startup the gas generator efficiency was found to decrease with time until a steady state value was attained. Elevated catalyst bed temperatures in the periods before steady state operation was found to be responsible for this phenomenon.

Curran, Francis M.↗
NASA NTRS1987

In-situ analysis of hydrazine decomposition products

A gas analyzer utilizing a nondispersive infrared (NDIR) detection system was used to monitor the ammonia and water vapor content of the products of a previously unused hydrazine gas generator. This provided an in-situ measurement of the generator's efficiency difficult to obtain by other means. The analyzer was easily installed in both the calibration and hydrazine systems, required no maintenance other than periodic zero adjustments, and performed well for extended periods in the operating range tested. The catalyst bed operated smoothly and repeatably during the 28 hr of testing. No major transients were observed on startup or during steady state operation. The amount of ammonia in the output stream of the gas generator was found to be a strong function of temperature at catalyst bed temperatures below 450 C. At temperatures above this, the efficiency remained nearly constant. On startup the gas generator efficiency was found to decrease with time until a steady state value was attained. Elevated catalyst bed temperatures in the periods before steady state operation was found to be responsible for this phenomenon.

Curran, Francis M.↗
DOE OSTI2018

Geothermally warmed soils reveal persistent increases in the respiratory costs of soil microbes contributing to substantial C losses

Increasing temperatures can accelerate soil organic matter decomposition and release large amounts of CO 2 to the atmosphere, potentially inducing positive warming feedbacks. Alterations to the temperature sensitivity and physiological functioning of soil microorganisms may play a key role in these carbon (C) losses. Geothermally active areas in Iceland provide stable and continuous soil temperature gradients to test this hypothesis, encompassing the full range of warming scenarios projected by the Intergovernmental Panel on Climate Change for the northern region. We took soils from these geothermal sites 7 years after the onset of warming and incubated them at varying temperatures and substrate availability conditions to detect persistent alterations of microbial physiology to long-term warming. Seven years of continuous warming ranging from 1.8 to 15.9 °C triggered a 8.6–58.0% decrease on the C concentrations in the topsoil (0–10 cm) of these sub-arctic silt-loam Andosols. The sensitivity of microbial respiration to temperature (Q 10 ) was not altered. However, soil microbes showed a persistent increase in their microbial metabolic quotients (microbial respiration per unit of microbial biomass) and a subsequent diminished C retention in biomass. After an initial depletion of labile soil C upon soil warming, increasing energy costs of metabolic maintenance and resource acquisition led to a weaker capacity of C stabilization in the microbial biomass of warmer soils. This mechanism contributes to our understanding of the acclimated response of soil respiration to in situ soil warming at the ecosystem level, despite a lack of acclimation at the physiological level. Furthermore, persistent increases in the respiratory costs of soil microbes in response to warming constitute a fundamental process that should be incorporated into climate change-C cycling models.

58 GEOSCIENCES↗
DOE OSTI2015

The coupling between stability and ion pair formation in magnesium electrolytes from first-principles quantum mechanics and classical molecular dynamics

Here in this work we uncover a novel effect between concentration dependent ion pair formation and anion stability at reducing potentials, e.g., at the metal anode. Through comprehensive calculations using both first-principles as well as well-benchmarked classical molecular dynamics over a matrix of electrolytes, covering solvents and salt anions with a broad range in chemistry, we elucidate systematic correlations between molecular level interactions and composite electrolyte properties, such as electrochemical stability, solvation structure, and dynamics. We find that Mg electrolytes are highly prone to ion pair formation, even at modest concentrations, for a wide range of solvents with different dielectric constants, which have implications for dynamics as well as charge transfer. Specifically, we observe that, at Mg metal potentials, the ion pair undergoes partial reduction at the Mg cation center (Mg 2+ → Mg + ), which competes with the charge transfer mechanism and can activate the anion to render it susceptible to decomposition. Specifically, TFSI exhibits a significant bond weakening while paired with the transient, partially reduced Mg + . In contrast, BH 4 $-$ and BF 4 $-$ are shown to be chemically stable in a reduced ion pair configuration. Furthermore, we observe that higher order glymes as well as DMSO improve the solubility of Mg salts, but only the longer glyme chains reduce the dynamics of the ions in solution. This information provides critical design metrics for future electrolytes as it elucidates a close connection between bulk solvation and cathodic stability as well as the dynamics of the salt.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Rarefied gas flow in a rectangular enclosure induced by non-isothermal walls

The flow of a rarefied gas in a rectangular enclosure due to the non-isothermal walls with no synergetic contributions from external force fields is investigated. The top and bottom walls are maintained at constant but different temperatures and along the lateral walls a linear temperature profile is assumed. Modeling is based on the direct numerical solution of the Shakhov kinetic equation and the Direct Simulation Monte Carlo (DSMC) method. Solving the problem both deterministically and stochastically allows a systematic comparison and verification of the results as well as the exploitation of the numerical advantages of each approach in the investigation of the involved flow and heat transfer phenomena. The thermally induced flow is simulated in terms of three dimensionless parameters characterizing the problem, namely, the reference Knudsen number, the temperature ratio of the bottom over the top plates, and the enclosure aspect ratio. Their effect on the flow configuration and bulk quantities is thoroughly examined. Along the side walls, the gas flows at small Knudsen numbers from cold-to-hot, while as the Knudsen number is increased the gas flows from hot-to-cold and the thermally induced flow configuration becomes more complex. These flow patterns with the hot-to-cold flow to be extended to the whole length of the non-isothermal side walls may exist even at small temperature differences and then, they are enhanced as the temperature difference between the top and bottom plates is increased. The cavity aspect ratio also influences this flow configuration and the hot-to-cold flow is becoming more dominant as the depth compared to the width of the cavity is increased. To further analyze the flow patterns a novel solution decomposition into ballistic and collision parts is introduced. This is achieved by accordingly modifying the indexing process of the typical DSMC algorithm. The contribution of each part of the solution is separately examined and a physical interpretation of the flow configuration, including the hot-to-cold flow close to the side walls, in the whole range of the Knudsen number is provided.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Dynamics retrieval from stochastically weighted incomplete data by low-pass spectral analysis

Time-resolved serial femtosecond crystallography (TR-SFX) provides access to protein dynamics on sub-picosecond timescales, and with atomic resolution. Due to the nature of the experiment, these datasets are often highly incomplete and the measured diffracted intensities are affected by partiality. To tackle these issues, one established procedure is that of splitting the data into time bins, and averaging the multiple measurements of equivalent reflections within each bin. This binning and averaging often involve a loss of information. Here, we propose an alternative approach, which we call low-pass spectral analysis (LPSA). In this method, the data are projected onto the subspace defined by a set of trigonometric functions, with frequencies up to a certain cutoff. This approach attenuates undesirable high-frequency features and facilitates retrieving the underlying dynamics. A time-lagged embedding step can be included prior to subspace projection to improve the stability of the results with respect to the parameters involved. Subsequent modal decomposition allows to produce a low-rank description of the system's evolution. Using a synthetic time-evolving model with incomplete and partial observations, we analyze the LPSA results in terms of quality of the retrieved signal, as a function of the parameters involved. We compare the performance of LPSA to that of a range of other sophisticated data analysis techniques. We show that LPSA allows to achieve excellent dynamics reconstruction at modest computational cost. Finally, we demonstrate the superiority of dynamics retrieval by LPSA compared to time binning and merging, which is, to date, the most commonly used method to extract dynamical information from TR-SFX data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Quantum beats in two-color photoionization to the spin-orbit split continuum of Ar

We report a study of the quantum beats in two-color photoionization of argon. An attosecond extreme ultraviolet pulse train prepares an electronic wave packet of definite odd parity, with total angular momentum J = 1, targeting the states between 14.0 and 14.5 eV from the ground state. Two-photon ionization of this wave packet with a tunable infrared probe pulse makes the constituent states interfere in both continuum channels, corresponding to the core angular momenta j c = 1/2 and 3/2, respectively. We analyze photoelectron spectrograms as a function of the time delay of the probe pulse and identify oscillations due to several pairs of states through Fourier decomposition. We observe phase differences between the corresponding beat signals in the two spin-orbit split continua. Comparison of theoretical simulations with the experimental measurements allows us to interpret the amplitudes and phases of ionization signals. Furthermore, we express the observed phase differences in terms of the off-diagonal elements of the short-range scattering matrix and the dipole matrix elements to the continuum eigenchannels.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1996

Chemical Characterization and Reactivity Testing of Fuel-Oxidizer Reaction Product (Test Report)

The product of incomplete reaction of monomethylhydrazine (MMH) and nitrogen tetroxide (NTO) propellants, or fuel-oxidizer reaction product (FORP), has been hypothesized as a contributory cause of an anomaly which occurred in the chamber pressure (PC) transducer tube on the Reaction Control Subsystem (RCS) aft thruster 467 on flight STS-51. A small hole was found in the titanium-alloy PC tube at the first bend below the pressure transducer. It was surmised that the hole may have been caused by heat and pressure resulting from ignition of FORP. The NASA Johnson Space Center (JSC) White Sands Test Facility (WSTF) was requested to define the chemical characteristics of FORP, characterize its reactivity, and simulate the events in a controlled environment which may have lead to the Pc-tube failure. Samples of FORP were obtained from the gas-phase reaction of MMH with NTO under laboratory conditions, the pulsed firings of RCS thrusters with modified PC tubes using varied oxidizer or fuel lead times, and the nominal RCS thruster firings at WSTF and Kaiser-Marquardt. Fourier transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), accelerating rate calorimetry (ARC), ion chromatography (IC), inductively coupled plasma (ICP) spectrometry, thermogravimetric analysis (TGA) coupled to FTIR (TGA/FTIR), and mechanical impact testing were used to qualitatively and quantitatively characterize the chemical, thermal, and ignition properties of FORP. These studies showed that the composition of FORP is variable but falls within a limited range of compositions that depends on the fuel loxidizer ratio at the time of formation, composition of the post-formation atmosphere (reducing or oxidizing), and reaction or postreaction temperature. A typical composition contains methylhydrazinium nitrate (MMHN), ammonium nitrate (AN), methylammonium nitrate (MAN), and trace amounts of hydrazinium nitrate and 1,1-dimethylhydrazinium nitrate. The thermal decomposition reactions of FORP compositions used in this study were unremarkable, Neither the various compositions of FORP, the pure major components of FORP, nor mixtures of FORP with propellant-system corrosion products showed any unusual thermal activity when decomposed under laboratory conditions. Off-limit thruster operations were simulated by rapid mixing of liquid MMH and liquid NTO in a confined space. The test hardware was constructed with pressure- and temperature-measurement devices to determine if the expected fuel oxidizer reaction would result in increased energy release when FORP, FORP constituents, or propellant-system corrosion products were present. These tests demonstrated that FORP, MMHN, AN, or Inconel corrosion products can induce a mixture of MMH and NTO to produce component-damaging energies. The simulation-test program was not extensive enough to provide statistical probabilities for these events but did show that such events can occur. Damaging events required FORP or metal salts to be present at the initial mixing of MMH and NTO. Based on the results of these studies, it is suggested that removal or mitigation of a buildup of these materials may decrease the incidence of these high-energy, potentially damaging events.

Source record↗
DOE OSTI2022

Experimental and modeling study of water time histories during H 2 S-N 2 O combustion in a shock tube

Here, with the interest in directly burning sour gas in gas turbines, and the fact that even small amounts of H 2 S or its combustion products can alter combustion characteristics, many research studies have been performed to better understand the combustion chemistry of H 2 S. In the present study, the water formation was followed by laser absorption with N 2 O as an oxidant, instead of O 2 . Nitrous Oxide being essentially consumed via N 2 O (+M) ⇌ N 2 + O (+M), the water formation via the H 2 S + O route can then be probed to further validate the models. Three H 2 S/N 2 O mixtures diluted in 98% Ar were studied to cover the following range of equivalence ratios: 0.5, 1.0, and 2.0, over a wide range of temperatures (1580–1940 K) around atmospheric pressure. A chemical kinetic model was then developed first by validating the base N 2 O kinetics mechanism, then by investigating the experimental results presented herein. The N 2 O kinetics mechanism was updated with recent work on the low- and high-pressure limits for N 2 O decomposition (N 2 O (+M) ⇌ N 2 + O (+M)) as well as a review of rate coefficients for N 2 O + H ⇌ N 2 + OH from the literature. Good agreement is shown for H 2 /N 2 O mixtures. Updates were then made to the H 2 S kinetics mechanism, specifically, an update from the literature on SO 2 + H (+M) ⇌ SO + OH (+M) and an adjustment to SO + SH ⇌ S 2 + OH. Additionally, reactions between SH and N 2 O were determined using W1BD data and transition state theory which required the addition of an NNS sub-mechanism. With these updates, the mechanism provides good agreement with the H 2 S/N 2 O experiments.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

NANO.PTML model for read-across prediction of nanosystems in neurosciences. computational model and experimental case of study

Abstract Neurodegenerative diseases involve progressive neuronal death. Traditional treatments often struggle due to solubility, bioavailability, and crossing the Blood-Brain Barrier (BBB). Nanoparticles (NPs) in biomedical field are garnering growing attention as neurodegenerative disease drugs (NDDs) carrier to the central nervous system. Here, we introduced computational and experimental analysis. In the computational study, a specific IFPTML technique was used, which combined Information Fusion (IF) + Perturbation Theory (PT) + Machine Learning (ML) to select the most promising Nanoparticle Neuronal Disease Drug Delivery (N2D3) systems. For the application of IFPTML model in the nanoscience, NANO.PTML is used. IF-process was carried out between 4403 NDDs assays and 260 cytotoxicity NP assays conducting a dataset of 500,000 cases. The optimal IFPTML was the Decision Tree (DT) algorithm which shown satisfactory performance with specificity values of 96.4% and 96.2%, and sensitivity values of 79.3% and 75.7% in the training (375k/75%) and validation (125k/25%) set. Moreover, the DT model obtained Area Under Receiver Operating Characteristic (AUROC) scores of 0.97 and 0.96 in the training and validation series, highlighting its effectiveness in classification tasks. In the experimental part, two samples of NPs (Fe 3 O 4 _A and Fe 3 O 4 _B) were synthesized by thermal decomposition of an iron(III) oleate (FeOl) precursor and structurally characterized by different methods. Additionally, in order to make the as-synthesized hydrophobic NPs (Fe 3 O 4 _A and Fe 3 O 4 _B) soluble in water the amphiphilic CTAB (Cetyl Trimethyl Ammonium Bromide) molecule was employed. Therefore, to conduct a study with a wider range of NP system variants, an experimental illustrative simulation experiment was performed using the IFPTML-DT model. For this, a set of 500,000 prediction dataset was created. The outcome of this experiment highlighted certain NANO.PTML systems as promising candidates for further investigation. The NANO.PTML approach holds potential to accelerate experimental investigations and offer initial insights into various NP and NDDs compounds, serving as an efficient alternative to time-consuming trial-and-error procedures.

60 APPLIED LIFE SCIENCES↗