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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Improvement of a mixture experiment model relating the component proportions to the size of nanonized itraconazole particles in extemporary suspensions

A paper by Foglio Bonda et al. published previously in this journal (2016, Vol. 83, pp. 175–183) discussed the use of mixture experiment design and modeling methods to study how the proportions of three components in an extemporaneous oral suspension affected the mean diameter of drug particles (Z ave ). The three components were itraconazole (ITZ), Tween 20 (TW20), and Methocel® E5 (E5). This commentary addresses some errors and other issues in the previous paper, and also discusses an improved model relating proportions of ITZ, TW20, and E5 to Z ave . The improved model contains six of the 10 terms in the full-cubic mixture model, which were selected using a different cross-validation procedure than used in the previous paper. In conclusion, compared to the four-term model presented in the previous paper, the improved model fit the data better, had excellent cross-validation performance, and the predicted Z ave of a validation point was within model uncertainty of the measured value.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Nonlinear Logistic Regression Mixture Experiment Modeling for Binary Data Using Dimensionally Reduced Components

This article presents and illustrates an approach using nonlinear logistic regression for modeling binary response data from a mixture experiment when the components can be partitioned into groups used to form dimensionally-reduced pseudocomponents (DRPs). A DRP is a linear combination of the components in a group, where the linear combinations over all groups are normalized so that the DRP proportions sum to unity. Nonlinear logistic regression is required because, after normalization of the linear combinations, the model expressed in terms of the DRPs is nonlinear in the parameters that specify the linear combinations. A method for obtaining nonparametric tolerance limits on the probability of a “success” for the binary response variable using a bootstrap approach is also presented. Having three DRPs enables viewing data and modeling results on a ternary plot even though there may be many more than three mixture components. A real database, involving whether or not nepheline crystals form in simulated nuclear waste glass after cooling, is used to illustrate the nonlinear logistic regression modeling and nonparametric tolerance limit approaches when there are three DRPs.

Waste glass, Nepheline, Mixture experiment, Logist↗
DOE OSTI2012

Assessing Component Effects in Formulation Systems

The purpose of Snee (2011) was to discuss and illustrate how using Six Sigma concepts and approaches can lead to a better understanding of formulation systems. Central to the recommended approach is estimating and interpreting the effects of the components in the formulation on the response variable. Knowledge of components that have no effect, small or large effects (positive or negative), and similar effects is very helpful in understanding how the formulation system works. This understanding helps one decide 1) which components having large effects should be increased or decreased, and 2) what to do about components with no effects or similar effects. Correspondence between the authors following Snee (2011), along with further review of the literature, have pointed out that the approaches discussed in Snee (2011), and the interpretation of component effects in general, need further clarification. That is the focus of this article.

component effect directions↗
DOE OSTI2023

Insights into co-pyrolysis of polyethylene terephthalate and polyamide 6 mixture through experiments, kinetic modeling and machine learning

The non-isothermal pyrolysis of polyethylene terephthalate (PET), polyamide 6 (PA6), and their mixtures was studied in a thermogravimetric analyzer at different heating rates. Temperature of maximum decomposition (T max ) decreased by 25–45 °C and 35–55 °C for the PET:PA6 mixtures (3:1, 1:1, 1:3) compared to PET and PA6, respectively. The kinetic analysis was initially carried out using isoconversional method. However, the dependency of activation energy on conversion was observed for the co-pyrolysis of PET and PA6 that suggested the occurrence of multi-step reactions in the mixtures. Distributed activation energy model (DAEM) was used in this study to describe the multistep reactions occurring during pyrolysis of PET:PA6 mixtures. Here, in this work, a four-parallel reaction DAEM was developed to describe the pyrolysis kinetics of PET:PA6 mixtures. The apparent mean activation energies (E o ) for PET, PA6, and mixtures varied in the range of 244–255, 140–215, and 138–255 kJ mol –1 , respectively. The mass loss profiles of PET and PA6 mixtures were also modeled using artificial neural network (ANN). Out of 155 ANN models, the best prediction was made by ANN511 with R 2 greater than 0.997 for both test and unseen data. The interaction effects observed through TGA experiments and subsequent kinetic analysis were further assessed in terms of product composition using analytical pyrolysis coupled with gas chromatograph/mass spectrometer (Py-GC/MS). Co-pyrolysis of PET and PA6 resulted in the formation of new aromatic compounds with nitrogen-containing functional groups, which were not detected when PET or PA6 were pyrolyzed individually.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Development of a Rubber-Based Product Using a Mixture Experiment: A Challenging Case Study

Many products used in daily life are made by blending two or more components. The properties of such products typically depend on the relative proportions of the components. Experimental design, modeling, and data analysis methods for mixture experiments provide for efficiently determining the component proportions that will yield a product with desired properties. This article presents a case study of the work performed to develop a new rubber formulation for an o-ring (a circular gasket) with requirements specified on 10 product properties. Each step of the study is discussed, including: 1) identifying the objective of the study and requirements for properties of the o-ring, 2) selecting the components to vary and specifying the component constraints, 3) constructing a mixture experiment design, 4) measuring the responses and assessing the data, 5) developing property-composition models, 6) selecting the new product formulation, and 7) confirming the selected formulation in manufacturing. The case study includes some challenging and new aspects, which are discussed in the article.

Full-cubic mixture model↗
DOE OSTI2018

Implementing and evaluating a Gaussian mixture framework for identifying gene function from TnSeq data

The rapid acceleration of microbial genome sequencing increases opportunities to understand bacterial gene function. Unfortunately, only a small proportion of genes have been studied. Recently, TnSeq has been proposed as a cost-effective, highly reliable approach to predict gene functions as a response to changes in a cell’s fitness before-after genomic changes. However, major questions remain about how to best determine whether an observed quantitative change in fitness represents a meaningful change. To address the limitation, we develop a Gaussian mixture model framework for classifying gene function from TnSeq experiments. In order to implement the mixture model, we present the Expectation-Maximization algorithm and a hierarchical Bayesian model sampled using Stan’s Hamiltonian Monte-Carlo sampler. We compare these implementations against the frequentist method used in current TnSeq literature. From simulations and real data produced by E.coli TnSeq experiments, we show that the Bayesian implementation of the Gaussian mixture framework provides the most consistent classification results.

Li, Kevin↗
DOE OSTI2023

Droplet burning of n-butyl acetate/n-heptane mixtures in the standard atmosphere: experiments and numerical modeling

Blending petroleum fuels with oxygenates is a common approach to stem the depletion of crude oil while also mitigating the impact of their combustion on the environment. It has recently been considered that n-butyl acetate (BA, C6H12O2 , boiling point of 399K) could be a viable oxygenate additive to diesel fuel. In this application it is important to determine the influence of the fractional amount of BA on burning of the mixture. This presentation considers this problem from an experimental and computational approach using n-heptane (C7H14 , boiling point of 372K) as an essentially single component surrogate for diesel fuel. The burning configuration considered was ostensibly spherical symmetry as promoted by burning droplets under conditions where forced and natural convection effects were minimized. In this configuration the droplet and flame are concentric spheres and soot aggregates are trapped in a shell structure between the droplet and flame. Measurements were made of the droplet, flame and soot shell diameters through video imaging of the burning process. The experimental results were used to validate a detailed numerical model of the spherically symmetric droplet burning process that incorporated a consistent combustion kinetic mechanism for BA/heptane mixtures, comprised of 402 species and 16,872 reactions inclusive of soot chemistry. A model for soot formation was also included in the simulation to predict formation of the soot shell. The simulations agreed well with measured droplet and flame diameters. It was found both experimentally and computationally that adding BA to heptane had a minimal effect on the mixture burning rate, while the flame was positioned closer to the droplet surface and the simulated soot volume fraction decreased. The implications of these results are discussed for using BA as a potential additive to diesel fuel.

09 BIOMASS FUELS↗
DOE OSTI2019

Ensemble Shear Strength, Stability, and Permeability of Mixed Mineralogy Fault Gouge Recovered From 3D Granular Models

We conduct numerical shear experiments on mixtures of quartz and talc gouge using a three-dimensional (3D) distinct element model. A modified slip-weakening constitutive law is applied at contacts. We perform velocity-stepping experiments on both uniform and layered mixtures of quartz and talc analogs. We separately vary the proportion of talc in the uniform mixtures and talc layer thickness in the layered mixtures. Shear displacements are cycled through velocities of 1 and 10 μm/s. We follow the resulting evolution of ensemble shear strength, slip stability, and permeability of the gouge mixture and explore the mesoscopic mechanisms. Simulation results show that talc has a strong weakening effect on shear strength—a thin shear-parallel layer of talc (three particles wide) can induce significant weakening. However, the model offsets laboratory-derived strong weakening effects of talc observed in uniform mixtures, implying the governing mechanisms may be the shear localization effect of talc, which is enhanced by its natural platy shape or preimposed layered structure. Ensemble stability (a – b ) can be enhanced by increasing talc content in uniform talc-quartz mixtures. Reactivation-induced permeability increase is amplified with increased quartz content before the maturation of shear localization. Postmaturation permeability enhances on velocity upsteps and diminishes on velocity downsteps. Talc enhances compaction at velocity downsteps, potentially reducing fault permeability. Evolution trends of stability relating to the composition and structure of the fault gouge are straightforwardly obtained from the 3D simulation. Local friction evolution indicates that talc preferentially organizes and localizes in the shear zone, dominating the shear strength and frictional stability of faults

58 GEOSCIENCES↗
DOE OSTI2014

Influence of gas temperature on self-sustained volume discharge characteristics in working mixtures of a repetitively pulsed COIL

The influence of gas temperature on the characteristics of a self-sustained volume discharge was studied in the working mixtures of a chemical oxygen – iodine laser with pulsed electricdischarge production of iodine atoms. In experiments, laser working mixtures were modelled by the mixture of air and iodide C{sub 2}H{sub 5}I. It was established that mixture heating is accompanied by an increase in the voltage across the discharge plasma and by a decrease in the discharge current. By varying the temperature of the mixture with the iodine content of ∼2.7% and initial pressure p=12 Torr from 22 °C to 96 °C, the current amplitude falls by ∼12%, and at the instant corresponding to a maximal current the voltage raises by ∼22%. Such a change in the discharge characteristics is explained by a higher rate of electron attachment to vibrationally excited iodide molecules at elevated temperatures. (active media)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Gaussian Mixture Model Solvers for the Boltzmann Equation

This report documents our experience constructing a numerical method for the collisional Boltzmann equation that is capable of accurately capturing the collisionless through strongly collisional limits. We explore three different functional representations and present a detailed account of a numerical method based on a spatially dependent Gaussian mixture model (GMM). The Kullback-Leibler divergence is used as a closeness measure and various expectation maximization (EM) solution algorithms are implemented to find a compact representation in velocity space for distribution functions that exhibit significant non-Maxwellian character. We discuss issues that appear with this representation over a range of Knudsen numbers for a prototypical test problem and demonstrate that the strongly collisional limit recovers a solution to Euler's equations. Looking forward, this approach is broadly applicable to the non-relativistic and relativistic collisional Vlasov equations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Sockeye Code Validation Against UNIST Heat Pipe - Poster - Internship 2025

Sockeye is an engineering level code being developed under the MOOSE framework for modeling heat pipes. A heat pipe is a sealed tube with a wick structure filled with a working fluid that transfers heat efficiently and passively via phase change of the working fluid. Heat applied to the evaporator end creates a pressure gradient which causes vapor to migrate to the condenser end where the vapor deposits its energy and condenses. Capillary force generated by the wick structure then draws the liquid back to the evaporator. A validation study was performed to compare the Sockeye code against data produced at the Ulsan National Institute of Standards and Technology for a slightly overfilled sodium heat pipe. The heat pipe was operated under natural convection cooling and a decreasing inactive length was observed. The experiment was modeled in Sockeye using the condenser pool model, the front non-condensable gas (NCG) model, and the mixture NCG model separately to reproduce the inactive length phenomenon. Also, a new capability was implemented in MOOSE to allow for conjugate heat transfer from the condenser based on the Churchill-Chu correlation for natural convection. The condenser pool model showed an increasing inactive length, demonstrating that the behavior was likely not caused by a pool of excess liquid. The front NCG model was able to show good agreement with the experiment, but it suffered convergence issues at the front. Finally, the mixture NCG model gave good results when the axial mesh was sufficiently refined. This work culminated in additions to the Sockeye documentation and a contribution to a journal article that will be published later. This poster is a summary of my work which I can take back to my university for presentation.

42 - ENGINEERING↗
DOE OSTI2019

Energy characteristics of a supersonic continuous-wave chemical HF laser using hydrazine decomposition products

We report the results of calculations and experimental studies of specific energy characteristics of a supersonic cw chemical HF laser with a flat nozzle block corresponding to the nozzle – nozzle reagent mixing scheme, in which catalytic decomposition products of hydrazine N{sub 2}H{sub 4} (H{sub 2} + N{sub 2} + NH{sub 3}) are used as a secondary fuel. As a result of experiments with cold (300 K) model mixtures, the specific energy extraction of the laser is found to decrease in this case by 43 % compared with the laser utilising pure hydrogen. The calculations show that the main reason for a decrease in the specific energy of the laser is an increase in the temperature in the mixing zone of the oxidising gas and secondary fuel jets. A strong effect of ammonia is revealed. Taking into account the actual heating of the products (up to 1000 K) during the catalytic decomposition of N{sub 2}H{sub 4} allows the level of specific energy extraction from the laser to approach that of energy extraction from the laser operated on pure hydrogen by 13 %, which will lead to a decrease in the specific energy extraction by only 30 % in the absence of NH{sub 3} decomposition products. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Shock Vaporization of Silica and the Thermodynamics of Planetary Impact Events

The most energetic planetary collisions attain shock pressures that result in abundant melting and vaporization. Accurate predictions of the extent of melting and vaporization require knowledge of vast regions of the phase diagrams of the constituent materials. To reach the liquid-vapor phase boundary of silica, we conducted uniaxial shock-and-release experiments, where quartz was shocked to a state sufficient to initiate vaporization upon isentropic decompression (hundreds of GPa). The apparent temperature of the decompressing fluid was measured with a streaked optical pyrometer, and the bulk density was inferred by stagnation onto a standard window. To interpret the observed post-shock temperatures, we developed a model for the apparent temperature of a material isentropically decompressing through the liquid-vapor coexistence region. Using published thermodynamic data, we revised the liquid-vapor boundary for silica and calculated the entropy on the quartz Hugoniot. The silica post-shock temperature measurements, up to entropies beyond the critical point, are in excellent qualitative agreement with the predictions from the decompressing two-phase mixture model. Furthermore, shock-and-release experiments provide an accurate measurement of the temperature on the phase boundary for entropies below the critical point, with increasing uncertainties near and above the critical point entropy. Our new criteria for shock-induced vaporization of quartz are much lower than previous estimates, primarily because of the revised entropy on the Hugoniot. As the thermodynamics of other silicates are expected to be similar to quartz, vaporization is a significant process during high-velocity planetary collisions.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Additive effects of levonorgestrel and ethinylestradiol on brain aromatase (cyp19a1b) in zebrafish specific in vitro and in vivo bioassays

Estrogens and progestins are widely used in combination in human medicine and both are present in aquatic environment. Despite the joint exposure of aquatic wildlife to estrogens and progestins, very little information is available on their combined effects. In the present study we investigated the effect of ethinylestradiol (EE2) and Levonorgestrel (LNG), alone and in mixtures, on the expression of the brain specific ER-regulated cyp19a1b gene. For that purpose, recently established zebrafish-derived tools were used: (i) an in vitro transient reporter gene assay in a human glial cell line (U251-MG) co-transfected with zebrafish estrogen receptors (zfERs) and the luciferase gene under the control of the zebrafish cyp19a1b gene promoter and (ii) an in vivo bioassay using a transgenic zebrafish expressing GFP under the control of the zebrafish cyp19a1b gene promoter (cyp19a1b-GFP). Concentration-response relationships for single chemicals were modeled and used to design the mixture experiments following a ray design. The results from mixture experiments were analyzed to predict joint effects according to concentration addition and statistical approaches were used to characterize the potential interactions between the components of the mixtures (synergism/antagonism). We confirmed that some progestins could elicit estrogenic effects in fish brain. In mixtures, EE2 and LNG exerted additive estrogenic effects both in vitro and in vivo, suggesting that some environmental progestin could exert effects that will add to those of environmental (xeno-)estrogens. Moreover, our zebrafish specific assays are valuable tools that could be used in risk assessment for both single chemicals and their mixtures. - Highlights: • Combined effects of EE2 and LNG were assessed on ER-dependent cyp19a1b expression. • EE2 and LNG alone induced brain aromatase in zebrafish specific bioassays. • Experimental ray design allowed complete concentration-response surfaces modeling. • EE2 and LNG exerted additive effects on brain aromatase in radial glial cells.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Collinear dual-pulse laser optical breakdown and energy deposition

A non-equilibrium model for laser-generated plasmas is used to represent collinear dual nano-second-pulse interactions. In the specific case considered, the breakdown is initiated with an ultraviolet (UV) laser pulse at 266 nm, which pre-ionizes the gas, and it is followed by a near-infrared (NIR) pulse at 1064 nm, which deposits significant energy into the ionized mixture. The model is validated against corresponding experiments, and simulation results are interrogated to understand key features of the plasma-kernel dynamics and the post-discharge hydrodynamics. The hydrodynamics of the non-equilibrium plasma is governed by the two-temperature Navier–Stokes equations accounting for both multiphoton ionization and inverse bremsstrahlung. The interaction between the laser beam and the plasma is modeled based on the radiative transfer equation. The temporal and spatial offsets of the two pulses can generate ionization kernels with different topology and dynamics. It is shown that the UV pre-ionization pulse can tailor the plasma region, leading to a larger ionized volume than would occur for a single-pulse breakdown, and it increases the efficiency of the energy deposition for the following NIR discharge. Vorticity in the early post-discharge phase is generated via baroclinic torque from the misalignment of the radial gradient of density (sudden gas expansion) and the strong pressure gradient (initiated by energy deposition from the laser beam). It is predicted that the collinear dual pulse can be designed to specify the plasma kernel size, shape, and maximum temperature in the breakdown phase, and the initial post-breakdown vorticity and plasma-core decay.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Ediesel: Diesel Additive production from ethanol and bio-diesel coproducts

This project has focused on supporting and expanding the U.S. ethanol industry by developing new conversion routes and products from ethanol and the byproducts made in ethanol fermentation. The work is relevant to the DOE program goals of developing high-margin chemical products in the biorefinery to economically support large-scale biofuel production. The higher alcohols from condensation of ethanol, alkylated amine compounds made by electrocatalytic alkyation, and fusel alcohols produced by modified fermentation microorganisms are all existing or potentially large-scale commodity or specialty chemicals with well-defined uses in industry. The formation of higher alcohols from ethanol in the condensed phase developed several catalysts, first in stirred batch autoclave reactors and then in a continuous flow reactor system, to achieve significant yields of n-butanol and higher alcohols. The best selectivity to higher alcohols exceeded 80% of theoretical at ethanol conversions of 30-40%. From the laboratory experiments and analysis of the phase equilibria of the species involved, a process concept was generated and simulated in AspenPlus to determine the specifications of the various equipment involved in the process. Results show that for the conversion and selectivity described above, the required n-butanol selling price of ~$1.60/kg is in the range of current n-butanol selling price in the marketplace. Several additional permutations of the process, along with evaluation of higher conversion and selectivities to desired alcohol products, showed that the production of n-butanol from ethanol should be competitive in the marketplace as the science and engineering behind the process improves with continued development. A second aspect of the project focused on producing fusel alcohols in increased quantities during ethanol fermentation. Fusel alcohols, which are composed primarily of isoamyl alcohol and minor quantities of C3-C6 alcohols, have potential as higher value feed stocks for specialty chemical production. Several strains of yeast were evaluated for fusel alcohol production, and the most efficient process for separating and purifying fusel alcohols was developed from both experiments and simulation. Finally, model fusel alcohol mixtures were subjected to condensation reactions with ethanol to prepare higher alcohols that again have potential for specialty chemical or solvent applications. In this preliminary work, measurable quantities of several species were observed, including some species that were previously unknown or uncharacterized in the literature. The third aspect of the project involved the electrocatalytic alkylation of amines with alcohols to form alkyl amines. Ethanol has been demonstrated to serve as an effective ethyl group transfer agent to the nitrogen centers of amines, a reaction with only water as a byproduct. Mild reaction conditions (60 °C, aqueous solution) are enabled by the novel use of simple, undivided electrochemical cell reactors that include long-lived, low cost catalytic electrodes. Direct polyalkylation of ammonia and isolation of the resulting triethylamine product was readily achieved in high yield. Though classical high temperature and pressure industrial scale alkylations reactions will likely continue to be used for production of simple product such as triethylamine, this approach has opened the door to the low cost, low waste use of ethanol and related primary and secondary alcohols to alkylate more delicate amines that were heretofore difficult to synthesize.

02 PETROLEUM↗
DOE OSTI2013

Modeling Solute Thermokinetics in LiCl-KCl Molten Salt for Nuclear Waste Separation (NEUP 10-418)

Recovery of actinides is an integral part of a closed nuclear fuel cycle. Pyrometallurgical nuclear fuel recycling processes have been developed in the past for recovering actinides from spent metallic and nitride fuels. The process is essentially to dissolve the spent fuel in a molten salt and then extract just the actinides for reuse in a reactor. Extraction is typically done through electrorefining, which involves electrochemical reduction of the dissolved actinides and plating onto a cathode. Knowledge of a number of basic thermokinetic properties of salts and salt-fuel mixtures is necessary for optimizing present and developing new approaches for pyrometallurgical waste processing. The properties of salt-fuel mixtures are presently being studied, but there are so many solutes and varying concentrations that direct experimental investigation is prohibitively time consuming and expensive (particularly for radioactive elements like Pu). Therefore, there is a need to reduce the number of required experiments through modeling of salt and salt-fuel mixture properties. This project will develop first-principles-based molecular modeling and simulation approaches to predict fundamental thermokinetic properties of dissolved actinides and fission products in molten salts. The focus of the proposed work is on property changes with higher concentrations (up to 5 mol%) of dissolved fuel components, where there is still very limited experimental data. The properties predicted with the modeling will be density, which is used to assess the amount of dissolved material in the salt; diffusion coefficients, which can control rates of material transport during separation; and solute activity, which determines total solubility and reduction potentials used during electrorefining. The work will focus on La, Sr, and U, which are chosen to include the important distinct categories of lanthanides, alkali earths, and actinides, respectively. Studies will be performed using LiCl-KCl salt at the eutectic composition (58 mol% LiCl, 42 mol% KCl), which is used for treating spent EBR-II fuel. The same process being used for EBRII fuel is currently being studied for widespread international implementation. The methods will focus on first-principles and first- principles derived interatomic potential based simulations, primarily using molecular dynamics. Results will be validated against existing literature and parallel ongoing experimental efforts. The simulation results will be of value for interpreting experimental results, validating analytical models, and for optimizing waste separation by potentially developing new salt configurations and operating conditions.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗