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At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Bioactivity Profiling of Chemical Mixtures for Hazard Characterization

Abstract The assessment and regulation of chemical toxicity to protect human health and the environment are done one chemical at a time and seldom at environmentally relevant concentrations. However, chemicals are found in the environment as mixtures, and their toxicity is largely unknown. Understanding the hazard posed by chemicals within the mixture is critical to enforce protective measures. Here, we demonstrate the application of bioactivity profiling of environmental water samples using the sentinel and ecotoxicology model species Daphnia to reveal the biomolecular response induced by exposure to real-world mixtures. We exposed a Daphnia strain to 30 sampled waters of the Chaobai River and measured the gene expression response profiles. Using a multiblock correlation analysis, we establish correlations between chemical mixtures identified in 30 water samples with gene expression patterns induced by these chemical mixtures. We identified 80 metabolic pathways putatively activated by mixtures of inorganic ions, heavy metals, polycyclic aromatic hydrocarbons, industrial chemicals, and a set of biocides, pesticides, and pharmacologically active substances. Our data-driven approach discovered both known bioactivity signatures with previously described modes of action and new pathways linked to undiscovered potential hazards. This study demonstrates the feasibility of reducing the complexity of real-world mixture toxicity to characterize the biomolecular effects of a defined number of chemical components based on gene expression monitoring of the sentinel species Daphnia.

Engineering↗
NASA NTRS1990

FLUSH: A tool for the design of slush hydrogen flow systems

As part of the National Aerospace Plane Project an analytical model was developed to perform calculations for in-line transfer of solid-liquid mixtures of hydrogen. This code, called FLUSH, calculates pressure drop and solid fraction loss for the flow of slush hydrogen through pipe systems. The model solves the steady-state, one-dimensional equation of energy to obtain slush loss estimates. A description of the code is provided as well as a guide for users of the program. Preliminary results are also presented showing the anticipated degradation of slush hydrogen solid content for various piping systems.

Hardy, Terry L.↗
NASA NTRS2000

A Simulation of Bromoform's Contribution to Stratospheric Bromine

Many chlorinated and brominated compounds that are inert in the troposphere are destroyed in the stratosphere and act as an in-situ source of stratospheric reactive chlorine and bromine. Other halogenated compounds that are reactive in the troposphere might contribute to the stratosphere's halogen budget in two ways. First, like their unreactive companions, rapid convective transport might carry them to the upper troposphere and make them available for subsequent advection by the mean circulation into the stratosphere before they are oxidized or photolyzed. Second, it is more likely that they are destroyed in the troposphere, and the chlorine and bromine that is released might then be transported to the stratosphere. We evaluate the relative influence of these processes on stratospheric bromine in a three-dimensional chemistry and transport model which simulates the distribution of bromoform (CHBr3). CHBr3 is parameterized as a short-lived, ocean-surface source gas whose destruction by photolysis and reaction with hydroxyl (OH) in the troposphere and stratosphere yields inorganic bromine (Br(sub y)). Many of the observed features of CHBr3 are simulated well, and comparisons with observations are used to show that the model represents aspects of transport in the upper troposphere and lower stratosphere that are critical to the evaluation. In particular, the model maintains the observed troposphere-stratosphere distinctness in transport pathways and reproduces the observed seasonal dependence of the mixture of air in the middle- and high-latitude lowermost stratosphere. We estimate that adding CHBr3 to models which already include the long-lived organic brominated compounds (halons and methyl bromide) will increase the simulated stratospheric mass of Br(sub y) by about 15 percent. In-situ stratospheric destruction of CHBr3 produces Br(sub y) in amounts which are comparable to that transported into the stratosphere after photolysis and oxidation of CHBr3 in the troposphere. In our simulations the mass of Br(sub y) produced from the destruction of CHBr3 does not exceed the mass of Br(sub y) produced from the destruction of the long-lived compounds at any level in the stratosphere. However, Br(sub y) from the loss of CHBr3 accounts for approximately one-third of the total Br(sub y) in the lowest kilometer of the stratosphere.

Nielsen, J. Eric↗
NASA NTRS1999

Origin, Bulk Chemical Composition and Physical Structure of the Galilean Satellites of Jupiter: A Post-Galileo Analysis

The origin of Jupiter and the Galilean satellite system is examined in the light of the new data that has been obtained by the NASA Galileo Project. In particular, special attention is given to a theory of satellite origin which was put forward at the start of the Galileo Mission and on the basis of which several predictions have now been proven successful. These predictions concern the chemical composition of Jupiter's atmosphere and the physical structure of the satellites. According to the proposed theory of satellite origin, each of the Galilean satellites formed by chemical condensation and gravitational accumulation of solid grains within a concentric family of orbiting gas rings. These rings were cast off equatorially by the rotating proto-Jovian cloud (PJC which contracted gravitationally to form Jupiter some 4 1/2 billion years ago. The PJC formed from the gas and grains left over from the gas ring that had been shed at Jupiter's orbit by the contracting proto-solar cloud (PSC Supersonic turbulent convection provides the means for shedding discrete gas rings. The temperatures T (sub n) of the system of gas rings shed by the PSC and PJC vary with their respective mean orbital radii R (sub n) (n = 0, 1,2,...) according as T (sub n) proportional to R (sub n) (exp -0.9). If the planet Mercury condenses at 1640 K, so accounting for the high density of that planet via a process of chemical fractionation between iron and silicates, then T (sub n) at Jupiter's orbit is 158 K. Only 35% of the water vapour condenses out. Thus fractionation between rock and ice, together with an enhancement in the abundance of solids relative to gas which takes place through gravitational sedimentation of solids onto the mean orbit of the gas ring, ensures nearly equal proportions of rock and ice in each of Ganymede and Callisto. Io and Europa condense above the H20 ice point and consist solely of hydrated rock (h-rock). The Ganymedan condensate consists of h-rock and H20 ice. For Callisto, NH3 ice makes up -5% of the condensate mass next to h-rock (approximately 50%) and H2O ice (approximately 45%). Detailed thermal and structural models for each of Europa, Ganymede and Callisto are constructed on the basis of the above initial bulk chemical compositions. For Europa (E), a predicted 2-zone model consisting of a dehydrated rock core of mass 0.912 M (sub E) and a 150 km thick frozen mantle of salty H2O yields a moment-of-inertia coefficient which matches the Galileo Orbiter gravity measurement. For Ganymede (G), a 3-zone model possessing an inner core of solid FeS and mass approximately 0.116 M (sub G), and an outer H2O ice mantle of mass approximately 0.502 M (sub G) is needed to explain the gravity data. Ganymede's native magnetic field was formed by thermoremanent magnetization of Fe3O4. A new Callisto (C) model is proposed consisting of a core of mass 0.826 M (sub C) containing a uniform mixture of h-rock (60% by mass) and H2O and NH3 ices, and capped by a mantle of pure ice. This model may have the capacity to yield a thin layer of liquid NH3 (raised dot) 2H2O at the core boundary, in line with Galileo's discovery of an induced magnetic field.

Prentice, A. J. R.↗
DOE OSTI2020

First-principles modeling of chemistry in mixed solvents: Where to go from here?

Mixed solvents (i.e., binary or higher order mixtures of ionic or nonionic liquids) play crucial roles in chemical syntheses, separations, and electrochemical devices because they can be tuned for specific reactions and applications. Apart from fully explicit solvation treatments that can be difficult to parameterize or computationally expensive, there is currently no well-established first-principles regimen for reliably modeling atomic-scale chemistry in mixed solvent environments. We offer our perspective on how this process could be achieved in the near future as mixed solvent systems become more explored using theoretical and computational chemistry. We first outline what makes mixed solvent systems far more complex compared to single-component solvents. An overview of current and promising techniques for modeling mixed solvent environments is provided. We focus on so-called hybrid solvation treatments such as the conductor-like screening model for real solvents and the reference interaction site model, which are far less computationally demanding than explicit simulations. We also propose that cluster-continuum approaches rooted in physically rigorous quasi-chemical theory provide a robust, yet practical, route for studying chemical processes in mixed solvents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Cathode Modeling of Solid-State Batteries

The search for safe, reliable, and compact high-capacity energy storage devices has led to increased interest in all-solid-state battery research. The use of solid electrolytes provides enhanced safety and durability due to their reduced flammability and increased mechanical strength compared to organic liquid electrolytes. Still, the use of solid electrolytes remains challenging. Computational modeling plays a substantial role in addressing these challenges. A particle dynamics electromechanical model for simulating electrochemical processes in a solid-state battery cathode will be presented. The model presents cathode microstructure at the particle level as a mixture of ionically conductive solid electrolyte particles, electrically conductive carbon additives, and cathodic reactant particles. After densification, the particle connectivity is analyzed to reconstruct the complex electric network connecting reactant particles with an anodic and cathodic current collectors through the electrolyte and carbon particles. The Kirchhoff’s matrix equation describing this electric network, is solved to obtain values of various critical parameters, such as the overall conductivity of the cathode for lithium ions and electrons, cathodic reactant material utilization, and the distribution of the electric current and voltages within the cathode. In addition, by representing the reactant particles as electrolyte or galvanic microcells governed by the Butler-Volmer electrochemical equation, the overall performance of battery cells during charge or discharge processes, respectively, can be predicted for a given cathodic powder composition. The presented model, executed on a high-performance computing architecture, essentially provides a valuable guidance in designing and developing future solid-state batteries.

solid-state battery↗
NASA NTRS2017

Modelling and Holographic Visualization of Space Radiation-Induced DNA Damage

Space radiation is composed by a mixture of ions of different energies. Among these, heavy inos are of particular importance because their health effects are poorly understood. In. the recent years, a software named RITRACKS (Relativistic Ion Tracks) was developed to simulate the detailed radiation track structure, several DNA models and DNA damage. As the DNA structure is complex due to packing, it is difficult to the damage using a regular computer screen.

Plante, Ianik↗
NASA NTRS1988

Formation of particulates by ion bombardment of cryogenic ice mixtures

An analysis of the particulates which form upon the bombardment of a gaseous mixture reflecting cosmic molecular abundances with H2(+) ions accelerated at 350 keV. The model of Black and Dalgarno (1977) for the Zeta Oph cloud and an observational determination of the interstellar Ar abundances (Simpson et al., 1986) are used to determine the abundances of the gas mixture. The characteristics of the resulting residue are examined, including photographs and absorbance spectra. The possible astrophysical implications of the experiment are discussed.

Wdowiak, T. J.↗
DOE OSTI2024

Ligand Many-Body Expansion as a General Approach for Accelerating Transition Metal Complex Discovery

Methods that accelerate the evaluation of molecular properties are essential for chemical discovery. While some degree of ligand additivity has been established for transition metal complexes, it is underutilized in asymmetric complexes, such as the square pyramidal coordination geometries highly relevant to catalysis. To develop predictive methods beyond simple additivity, we apply a many-body expansion to octahedral and square pyramidal complexes and introduce a correction based on adjacent ligands (i.e., the cis interaction model). We first test the cis interaction model on adiabatic spin-splitting energies of octahedral Fe(II) complexes, predicting DFT-calculated values of unseen binary complexes to within an average of 1.4 kcal/mol. Uncertainty analysis reveals the optimal basis, comprising the homoleptic and mer symmetric complexes. We next show that the cis model (i.e., the cis interaction model solved for the optimal basis) infers both DFT- and CCSD(T)-calculated model catalytic reaction energies to within 1 kcal/mol on average. The cis model predicts low-symmetry complexes with reaction energies outside the range of binary complex reaction energies. We observe that trans interactions are unnecessary for most monodentate systems but can be important for some combinations of ligands, such as complexes containing a mixture of bidentate and monodentate ligands. Lastly, we demonstrate that the cis model may be combined with Δ-learning to predict CCSD(T) reaction energies from exhaustively calculated DFT reaction energies and the same fraction of CCSD(T) reaction energies needed for the cis model, achieving around 30% of the error from using the CCSD(T) reaction energies in the cis model alone.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Moltensaltpropnet

MoltenSaltPropnet is a physics-informed machine learning framework that aims to predict the thermophysical properties of molten fluoride and chloride salt mixtures, which are crucial for the design and safety of Generation IV molten salt reactors. The code processes data from the Molten-Salt Thermal Properties Database (MSTDB-TP) and the Janz compendium, converting critically evaluated correlations into fast, differentiable surrogate models for density, viscosity, thermal conductivity, and heat capacity across 448 distinct salt systems. The implementation consists of several key components: 1. Data Curation: The code parses and cleans the raw data, normalizing elemental mole fractions and extracting relevant regression coefficients for various thermophysical properties. 2. Feature Engineering: It generates fixed-length numerical descriptors that encapsulate the composition and temperature, incorporating polynomial interaction terms and dimensionality-reduction techniques to optimize model performance. 3. Coefficient Learning: Four different machine learning architectures are employed: a deep residual network (ResNet), a Kolmogorov–Arnold network (KAN), a sparsity-inducing neural network (SNN), and classical regression models. Each model learns to predict coefficients that define the temperature-dependent correlations for the thermophysical properties. 4. Property Reconstruction: The predicted coefficients are used to compute temperature-dependent property values, ensuring positivity and monotonic trends through a composite loss function that enforces physical constraints. 5. User Interface: An open-source web application enables users to filter the database, train task-specific models, and visualize the results, allowing for rapid exploration of candidate salt mixtures. MoltenSaltPropnet bridges the gap between limited experimental data and high-fidelity reactor simulations, providing a powerful tool for researchers in the field of molten salt reactors and advanced nuclear energy systems.

Retamales, Mauricio Eduardo Tano [Idaho National L↗
NASA NTRS2017

Retrieval of Microphysical Characteristics of Particles in Atmospheres of Distant Comets from Ground-Based Polarimetry

We summarize unique aperture data on the degree of linear polarization observed for distant comets C/2010 S1, C/2010 R1, C/2011 KP36, C/2012 J1, C/2013 V4, and C/2014 A4 with heliocentric distances exceeding 3 AU. Observations have been carried out at the 6-m telescope of the Special Astrophysical Observatory of the Russian Academy of Sciences (Nizhnij Arkhyz, Russia) during the period from 2011 to 2016. The measured negative polarization proves to be significantly larger in absolute value than what is typically observed for comets close to the Sun. We compare the new observational data with the results of numerical modeling performed with the T-matrix and superposition T-matrix methods. In our computer simulations, we assume the cometary coma to be an optically thin cloud containing particles in the form of spheroids, fractal aggregates composed of spherical monomers, and mixtures of spheroids and aggregate particles. We obtain a good semi-quantitative agreement between all polarimetric data for the observed distant comets and the results of numerical modeling for the following models of the cometary dust: (i) a mixture of submicrometer water-ice oblate spheroids with aggregates composed of submicrometer silicate monomers; and (ii) a mixture of submicrometer water-ice oblate spheroids and aggregates consisting of both silicate and organic monomers. The microphysical parameters of these models are presented and discussed.

Numerical modeling↗
DOE OSTI2021

Numerical investigation of a fueled pre-chamber spark-ignition natural gas engine

Pre-chamber spark-ignition (PCSI) is a leading advanced ignition concept for internal combustion engines with the potential to enable diesel-like efficiency in medium-duty/heavy-duty (MD/HD) natural gas (NG) engines. By leveraging distributed ignition sources from multiple turbulent jets, the PCSI technology can deliver extremely short combustion duration in ultra-lean mixtures and significantly improve the engine thermal efficiency. However, in the automotive industry there is a lack of adequate science base and predictive simulation tools required for commercial development of PCSI engines. Here, in this study, Reynolds-Average Navier-Stokes simulations are carried out to describe the combustion process in lean-burn NG engines, focusing on the combustion modeling approach. Two combustion models, multi-zone well-stirred reactor (MZ-WSR) and G-equation, are used to simulate the combustion process in an MD NG engine equipped with a fueled-PCSI system for four operating conditions close to the lean operating limit. A skeletal chemical mechanism and a laminar flame speed tabulation are used to compute the combustion accurately. Simulation results are compared with experimental data regarding measured cylinder pressure, heat release rate, and combustion duration. By dividing the PCSI combustion process into four distinct phases, the difference between the two models’ results for each phase is analyzed in detail. The MZ-WSR model overestimates the combustion duration for early flame kernel growth in the pre-chamber due to the lack of a specific formulation to take turbulence-chemistry interaction into account. Despite the prolonged combustion duration and low pressure built-up inside the pre-chamber, the model matches the combustion rate in the main-chamber. In contrast, the G-equation model delivers good agreements for the pre-chamber combustion and turbulent jet-driven combustion processes. However, the model starts to underestimate the combustion rate in the main-chamber, especially under ultra-lean mixture conditions. Finally, improvements are needed for both models to simulate the later combustion stage that occurred in the near-wall regions.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS1978

Computational fluid dynamics applied to flows in an internal combustion engine

The reported investigation is a continuation of studies conducted by Diwakar et al. (1976) and Griffin et al. (1976), who reported the first computational fluid dynamic results for the two-dimensional flowfield for all four strokes of a reciprocating internal combustion (IC) engine cycle. An analysis of rectangular and cylindrical three-dimensional engine models is performed. The working fluid is assumed to be inviscid air of constant specific heats. Calculations are carried out of a four-stroke IC engine flowfield wherein detailed finite-rate chemical combustion of a gasoline-air mixture is included. The calculations remain basically inviscid, except that in some instances thermal conduction is included to allow a more realistic model of the localized sparking of the mixture. All the results of the investigation are obtained by means of an explicity time-dependent finite-difference technique, using a high-speed digital computer.

Griffin, M. D.↗
NASA NTRS2002

Numerical Modeling of Cavitating Venturi: A Flow Control Element of Propulsion System

In a propulsion system, the propellant flow and mixture ratio could be controlled either by variable area flow control valves or by passive flow control elements such as cavitating venturies. Cavitating venturies maintain constant propellant flowrate for fixed inlet conditions (pressure and temperature) and wide range of outlet pressures, thereby maintain constant, engine thrust and mixture ratio. The flowrate through the venturi reaches a constant value and becomes independent of outlet pressure when the pressure at throat becomes equal to vapor pressure. In order to develop a numerical model of propulsion system, it is necessary to model cavitating venturies in propellant feed systems. This paper presents a finite volume model of flow network of a cavitating venturi. The venturi was discretized into a number of control volumes and mass, momentum and energy conservation equations in each control volume are simultaneously solved to calculate one-dimensional pressure, density, and flowrate and temperature distribution. The numerical model predicts cavitations at the throat when outlet pressure was gradually reduced. Once cavitation starts, with further reduction of downstream pressure, no change in flowrate is found. The numerical predictions have been compared with test data and empirical equation based on Bernoulli's equation.

Majumdar, Alok↗
NASA NTRS2002

Simplified Analysis of Pulse Detonation Rocket Engine Blowdown Gasdynamics and Performance

Pulse detonation rocket engines (PDREs) offer potential performance improvements over conventional designs, but represent a challenging modellng task. A simplified model for an idealized, straight-tube, single-shot PDRE blowdown process and thrust determination is described and implemented. In order to form an assessment of the accuracy of the model, the flowfield time history is compared to experimental data from Stanford University. Parametric Studies of the effect of mixture stoichiometry, initial fill temperature, and blowdown pressure ratio on the performance of a PDRE are performed using the model. PDRE performance is also compared with a conventional steady-state rocket engine over a range of pressure ratios using similar gasdynamic assumptions.

Morris, C. I.↗
NASA NTRS1987

The carbon dioxide chaperon efficiency for the reaction H + O2 + M yields HO2 + M from ignition delay times behind reflected shock waves

Ignition delay times for stoichiometric hydrogen-oxygen in argon with and without carbon dioxide were measured behind reflected shock waves. A 20-reaction kinetic mechanism models the measured hydrogen-oxygen delay times over the temperature range 950 to 1300 K. The chaperon efficiency for carbon dioxide determined for the hydrogen-oxygen carbon dioxide mixture was 7.0. This value is in agreement with literature values but much less than a recent value obtained from flow tube experiments. Delay times measured behind a reflected shock wave were about 20% longer than those measured behind incident shock waves. The kinetic mechanism successfully modeled the high-pressure data of Skinner and the hydrogen-air data of Stack. It is suggested that the lowest temperature points for the hydrogen-air data of Slack are unreliable and that the 0.27-atm data may illustrate a case where vibrational relaxation of nitrogen is important. The reaction pathway HO2 yields H2O2 yields OH yields H was required to model the high-pressure data of Skinner. The successful modeling of the stoichiometric hydrogen-air data demonstrates the appropriateness of deriving kinetic models from data for gas mixtures highly diluted with argon. The technique of reducing a detailed kinetic mechanism to only the important reactions for a limited range of experimental data may render the mechanism useless for other test conditions.

Brabbs, Theodore A.↗
DOE OSTI2021

Protein identification from electron cryomicroscopy maps by automated model building and side-chain matching

Using single-particle electron cryo-microscopy (cryo-EM), it is possible to obtain multiple reconstructions showing the 3D structures of proteins imaged as a mixture. Here, it is shown that automatic map interpretation based on such reconstructions can be used to create atomic models of proteins as well as to match the proteins to the correct sequences and thereby to identify them. This procedure was tested using two proteins previously identified from a mixture at resolutions of 3.2 Å, as well as using 91 deposited maps with resolutions between 2 and 4.5 Å. The approach is found to be highly effective for maps obtained at resolutions of 3.5 Å and better, and to have some utility at resolutions as low as 4 Å.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Quantifying neptunium oxidation states in nitric acid through spectroelectrochemistry and chemometrics

Controlled-potential in situ thin-layer spectropotentiometry was leveraged to generate visible/near-infrared (VIS/NIR) absorption spectral data sets for the development of chemometric models to quantify Np(III/IV/V/VI) oxidation states in HNO 3 . This technology would be valuable in laboratory studies and when monitoring process solutions to guide feed adjustments for radiochemical separations—the performance of which depends on oxidation state. This approach successfully isolated and stabilized Np species in pure (~99%) oxidation states without compromising solution optical properties. Multivariate curve resolution–alternating least squares models were evaluated to resolve spectral and component concentrations from a scan that sequentially produced Np(VI), Np(V), Np(IV), and Np(III) spectra with mixtures of two valences at a time. Although it provided a useful approximation, the method was not able to quantitively resolve each component likely because of rotational ambiguity. Additionally, partial least squares regression models were built from artificial and electrochemically generated VIS/NIR spectral training sets to study the effect of interionic interactions on spectral characteristics. Models built with true Bi-chemical mixtures of coexisting Np oxidation states and spectra generated from additive combinations of pure end points had similar prediction performance. This methodology can be used to directly quantify Np concentration and the ratio of Np oxidation states and other actinides in remote settings such as hot cells.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗