Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Mixture modeling”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

An experimental and modeling study on auto-ignition kinetics of ammonia/methanol mixtures at intermediate temperature and high pressure

A rapid compression machine (RCM) has been applied to measure the ignition delay times of NH 3 /CH 3 OH mixtures covering pressures of 20 and 40 bar, equivalence ratios of 0.5, 1.0 and 2.0, and temperatures between 845 and 1100 K. Here the measurements show that the NH 3 /CH 3 OH mixtures become more reactive with increasing methanol addition. Addition of merely 1% (molar basis) of CH 3 OH to NH 3 lowers the ignition temperature around 100 K at 40 bar in comparison to pure NH 3 . The ignition delay is a complex function of fuel mixture and stoichiometry. For the 1% CH 3 OH mixture, the leaner mixtures are more reactive, while the reverse trend is found for mixtures with 5%, 20% and pure CH 3 OH. Analysis of the pressure profiles shows three distinct ignition modes for NH 3/ CH 3 OH mixtures, facilitated by the pre-ignition heat release from NH 3 consumption. A detailed mechanism for ignition of NH 3 /CH 3 OH fuel blends has been developed, capable of reproducing the ignition behavior of mixtures with reasonable accuracy. A subset for amine / methanol interactions was established, with rate constants for the key reaction between NH 2 and CH 3 OH calculated from ab initio theory. A sensitivity analysis indicates that the critical reactions during the auto-ignition process vary with the CH 3 OH mole fraction in the fuel. The ammonia chemistry, namely NH 2 + NO, NH2 + NO 2 and NH 2 + HO 2 , is dominant for the mixture with 1% CH 3 OH, while the reactions related to CH 3 OH and H 2 O 2 are more important for the 20% CH 3 OH mixture. The interaction between ammonia and methanol shows a more prominent effect on auto-ignition for mixtures with 5% CH 3 OH in fuel as compared to those with 1% and 20% CH 3 OH. According to the modeling results, methanol addition is found to enrich the O/H radical pool, consuming ammonia and promoting auto-ignition through different reaction pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Unsupervised physics-informed disentanglement of multimodal data

Here, we introduce physics-informed multimodal autoencoders (PIMA) - a variational inference framework for discovering shared information in multimodal datasets. Individual modalities are embedded into a shared latent space and fused through a product-of-experts formulation, enabling a Gaussian mixture prior to identify shared features. Sampling from clusters allows cross-modal generative modeling, with a mixture-of-experts decoder that imposes inductive biases from prior scientific knowledge and thereby imparts structured disentanglement of the latent space. This approach enables cross-modal inference and the discovery of features in high-dimensional heterogeneous datasets. Consequently, this approach provides a means to discover fingerprints in multimodal scientific datasets and to avoid traditional bottlenecks related to high-fidelity measurement and characterization of scientific datasets.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1994

Transient Numerical Modeling of the Combustion of Bi-Component Liquid Droplets: Methanol/Water Mixture

This study shows that liquid mixtures of methanol and water are attractive candidates for microgravity droplet combustion experiments and associated numerical modeling. The gas phase chemistry for these droplet mixtures is conceptually simple, well understood and substantially validated. In addition, the thermodynamic and transport properties of the liquid mixture have also been well characterized. Furthermore, the results obtained in this study predict that the extinction of these droplets may be observable in ground-based drop to tower experiments. Such experiments will be conducted shortly followed by space-based experiments utilizing the NASA FSDC and DCE experiments.

Marchese, A. J.↗
DOE OSTI2023

The Potential Benefits of Handling Mixture Statistics via a Bi-Gaussian EnKF: Tests With All-Sky Satellite Infrared Radiances

The meteorological characteristics of cloudy atmospheric columns can be very different from their clear counterparts. Thus, when a forecast ensemble is uncertain about the presence/absence of clouds at a specific atmospheric column (i.e., some members are clear while others are cloudy), that column's ensemble statistics will contain a mixture of clear and cloudy statistics. Such mixtures are inconsistent with the ensemble data assimilation algorithms currently used in numerical weather prediction. Hence, ensemble data assimilation algorithms that can handle such mixtures can potentially outperform currently used algorithms. In this study, we demonstrate the potential benefits of addressing such mixtures through a bi-Gaussian extension of the ensemble Kalman filter (BGEnKF). The BGEnKF is compared against the commonly used ensemble Kalman filter (EnKF) using perfect model observing system simulated experiments (OSSEs) with a realistic weather model (the Weather Research and Forecast model). Synthetic all-sky infrared radiance observations are assimilated in this study. In these OSSEs, the BGEnKF outperforms the EnKF in terms of the horizontal wind components, temperature, specific humidity, and simulated upper tropospheric water vapor channel infrared brightness temperatures. This study is one of the first to demonstrate the potential of a Gaussian mixture model EnKF with a realistic weather model. Our results thus motivate future research toward improving numerical Earth system predictions though explicitly handling mixture statistics.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1995

Spectrophotometry and organic matter on Iapetus. 1: Composition models

Iapetus shows a greater hemispheric albedo asymmetry than any other body in the solar system. Hapke scattering theory and optical constants measured in the laboratory are used to identify possible compositions for the dark material on the leading hemisphere of Iapetus. The materials considered are poly-HCN, kerogen, Murchison organic residue, Titan tholin, ice tholin, and water ice. Three-component mixtures of these materials are modeled in intraparticle mixture of 25% poly-HCN, 10% Murchison residue, and 65% water ice is found to best fit the spectrum, albedo, and phase behavior of the dark material. The Murchison residue and/or water ice can be replaced by kerogen and ice tholin, respectively, and still produce very good fits. Areal and particle mixtures of poly-HCN, Titan tholin, and either ice tholin or Murchison residue are also possible models. Poly-HCN is a necessary component in almost all good models. The presence of poly-HCN can be further tested by high-resolution observations near 4.5 micrometers.

Wilson, Peter D.↗
DOE OSTI2024

Insight into premixed diethoxymethane flames: Laminar burning velocities, temperatures, and emissions behaviour

Diethoxymethane ((CH 3 CH 2 O) 2 CH 2 , DEM) is a promising carbon-neutral fuel. DEM is a diether or acetal with a molecular structure similar to oxymethylene ethers (CH 3 O–(CH 2 O)n–CH 3 , OME n ). Thus, DEM can be expected to have a similar combustion behavior to OMEs, reducing harmful emissions such as NO x and particulate matter (PM) in internal combustion engines. From both experimental and kinetic modeling, fundamental studies on DEM are scarce in the literature. More studies are required to gain a detailed insight into the oxidation kinetics of DEM. Laminar burning velocity (LBV) is a critical property that allows a detailed assessment of the potential application of DEM in combustion devices. Unfortunately, the literature on the LBV of DEM is limited. Therefore, in this study we have investigated the LBV of DEM using two reactors for the first time, namely a heat flux burner and a combustion chamber. The experimental data is reported for equivalence ratio between 0.7 and 1.7, initial temperatures of 368–423 K, and initial pressure of 1–5 bar. In addition, we developed a detailed kinetic model extending our recent work of Shrestha et al. (Combust. Flame. 246 (2022) 112,426) to characterize the combustion behavior of DEM utilizing the new experimental data from this work and the literature data. Our model performs remarkably well in capturing the newly measured LBV experimental data over various experimental conditions. We found that DEM and dimethoxy methane (DMM) have similar values of LBVs (within ±1.5 cm/s) for a given condition, which indicates that intermediate chemistry governs the flame chemistry. Despite DEM being a larger molecule that is expected to have slightly lower LBVs than DMM, its effect on the measured values of LBVs is negligible. Finally, we experimentally measured NO x formation in DEM flame for the first time. The stochiometric flame has the highest NO x formation. The proposed model predicted the equivalence ratio dependence of NO x nicely. However, it overestimates the NO x formation for stoichiometric DEM/air mixtures by ~30 %. The model suggests that the thermal NO formation route is favored at lean and stochiometric conditions. In contrast, the prompt NO formation route is enhanced for rich mixtures.

10 SYNTHETIC FUELS↗
DOE OSTI2024

Modeling Europium (II/III) ion solvation in the LiCl-KCl eutectic mixture with polarizable force fields

Here, the solvation processes of Europium (II/III) ions within the molten salt eutectic mixture, 3LiCl-2KCl, are investigated over temperatures ranging from 673 K to 1173 K. New polarizable ion force fields are proposed to model Europium ions in a molten salt eutectic mixture with a goal of accurately capturing the underlying physics in the solutions. In contrast to rigid-ion models, the polarizable Drude model with an adjusted WBK (Wang-Buckingham) force field significantly improves predictions for diffusion coefficients, the average diffusion activation energy, and changes in excess ion chemical potential and partial molar entropy, producing good agreement with experimental measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Laboratory measurements and modeling of microwave absorption by ammonia in gas mixtures applicable to giant planet atmospheres

Accurate knowledge of the microwave absorption behavior of ammonia is critical to the correct interpretation of radio astronomical and radio occultation data from the giant planets. New cavity resonator techniques developed at the Stanford Center for Radar Astronomy have allowed accurate laboratory measurements of the microwave absorptivity and refractivity spectra of gas mixtures containing trace amounts of ammonia. A parameterized version of the modified Ben-Reuven formalism of Berge and Bulkis was optimized to fit the new data. The new formalism produced by this method predicts ammonia absorptivity much more accurately than previous formalism over a significant range of conditions.

Spilker, T. R.↗
NASA NTRS1999

A Validated All-Pressure Fluid Drop Model and Lewis Number Effects for a Binary Mixture

The differences between subcritical liquid drop and supercritical fluid drop behavior are discussed. Under subcritical, evaporative high emission rate conditions, a film layer is present in the inner part of the drop surface which contributes to the unique determination of the boundary conditions; it is this film layer which contributes to the solution's convective-diffusive character. In contrast, under supercritical condition as the boundary conditions contain a degree of arbitrariness due to the absence of a surface, and the solution has then a purely diffusive character. Results from simulations of a free fluid drop under no-gravity conditions are compared to microgravity experimental data from suspended, large drop experiments at high, low and intermediary temperatures and in a range of pressures encompassing the sub-and supercritical regime. Despite the difference between the conditions of the simulations and experiments (suspension vs. free floating), the time rate of variation of the drop diameter square is remarkably well predicted in the linear curve regime. The drop diameter is determined in the simulations from the location of the maximum density gradient, and agrees well with the data. It is also shown that the classical calculation of the Lewis number gives qualitatively erroneous results at supercritical conditions, but that an effective Lewis number previously defined gives qualitatively correct estimates of the length scales for heat and mass transfer at all pressures.

Harstad, K.↗
NASA NTRS2002

Modeled Aerosol Optical Properties From Measurement-Based Mixtures of Chemical Species: Assessing the Impacts of Particle Morphology and Absorption

This report serves as the final report for the Colorado State University portion of this grant. The original grant was awarded to CSU under the direction of co-Principal Investigators Kirk Fuller and Sonia Kreidenweis. Upon Dr. Fuller's relocation to the University of Alabama - Huntsville, the major portion of the award was also relocated. The following summarizes only that work completed by Prof. Kreidenweis under her remaining award.

Kreidenweis, Sonia↗
NASA NTRS2011

Freezable Radiator Model Correlation Improvements and Fluids Study

Freezable radiators offer an attractive solution to the issue of thermal control system scalability. As thermal environments change, a freezable radiator will effectively scale the total heat rejection it is capable of as a function of the thermal environment and flow rate through the radiator. Scalable thermal control systems are a critical technology for spacecraft that will endure missions with widely varying thermal requirements. These changing requirements are a result of the space craft s surroundings and because of different thermal rejection requirements during different mission phases. However, freezing and thawing (recovering) a radiator is a process that has historically proven very difficult to predict through modeling, resulting in highly inaccurate predictions of recovery time. To attempt to improve this, tests were conducted in 2009 to determine whether the behavior of a simple stagnating radiator could be predicted or emulated in a Thermal Desktop(trademark) numerical model. A 50-50 mixture of DowFrost HD and water was used as the working fluid. Efforts to scale this model to a full scale design, as well as efforts to characterize various thermal control fluids at low temperatures are also discussed. Previous testing and modeling efforts showed that freezable radiators could be operated as intended, and be fairly, if not perfectly predicted by numerical models. This paper documents the improvements made to the numerical model, and outcomes of fluid studies that were determined necessary to go forward with further radiator testing.

Lillibridge, Sean↗
DOE OSTI2025

The Martini 3 Lipidome: Expanded and Refined Parameters Improve Lipid Phase Behavior

Lipid membranes are central to cellular life. Complementing experiments, computational modeling has been essential in unraveling complex lipid-biomolecule interactions, crucial in both academia and industry. The Martini model, a coarse-grained force field for efficient molecular dynamics simulations, is widely used to study membrane phenomena but has faced limitations, particularly in capturing realistic lipid phase behavior. Here, we present refined Martini 3 lipid models with a mapping scheme that distinguishes lipid tails that differ by just two carbon atoms, enhancing the structural resolution and thermodynamic accuracy of model membrane systems including ternary mixtures. The expanded Martini lipid library includes thousands of models, enabling simulations of complex and biologically relevant systems. These advancements establish Martini as a robust platform for lipid-based simulations across diverse fields.

Lipids↗
DOE OSTI2022

Load‐Balancing Intense Physics Calculations to Embed Regionalized High‐Resolution Cloud Resolving Models in the E3SM and CESM Climate Models

Abstract We design a new strategy to load‐balance high‐intensity sub‐grid atmospheric physics calculations restricted to a small fraction of a global climate simulation's domain. We show why the current parallel load balancing infrastructure of Community Earth System Model (CESM) and Energy Exascale Earth Model (E3SM) cannot efficiently handle this scenario at large core counts. As an example, we study an unusual configuration of the E3SM Multiscale Modeling Framework (MMF) that embeds a binary mixture of two separate cloud‐resolving model grid structures that is attractive for low cloud feedback studies. Less than a third of the planet uses high‐resolution (MMF‐HR; sub‐km horizontal grid spacing) relative to standard low‐resolution (MMF‐LR) cloud superparameterization elsewhere. To enable MMF runs with Multi‐Domain cloud resolving models (CRMs), our load balancing theory predicts the most efficient computational scale as a function of the high‐intensity work's relative overhead and its fractional coverage. The scheme successfully maximizes model throughput and minimizes model cost relative to precursor infrastructure, effectively by devoting the vast majority of the processor pool to operate on the few high‐intensity (and rate‐limiting) high‐resolution (HR) grid columns. Two examples prove the concept, showing that minor artifacts can be introduced near the HR/low‐resolution CRM grid transition boundary on idealized aquaplanets, but are minimal in operationally relevant real‐geography settings. As intended, within the high (low) resolution area, our Multi‐Domain CRM simulations exhibit cloud fraction and shortwave reflection convergent to standard baseline tests that use globally homogenous MMF‐LR and MMF‐HR. We suggest this approach can open up a range of creative multi‐resolution climate experiments without requiring unduly large allocations of computational resources.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1985

Effects of soil tillage on the microwave emission of soils

In order to understand the interactions of soil properties and microwave emission better, a series of field experiments were conducted in 1984. Small plots were measured with a truck-mounted passive microwave radiometer operating at 1.4 GHz. These data were collected concurrent with ground observations of soil moisture and bulk density. Treatment effects studied included different soil moisture contents and bulk densities. Evaluations of the data have shown that commonly used models of the dielectric properties of wet soils do not explain the observations obtained in these experiments. This conclusion was based on the fact that the roughness parameters determined through optimization were significantly larger than those observed in similar investigations. These discrepancies are most likely due to the soil structure. Commonly used models assume a homogeneous three phase mixture of soil solids, air and water. Under tilled conditions the soil is actually a two phase mixture of aggregates and voids. Appropriate dielectric models for this tilled condition were evaluated and found to explain the observations. These results indicate that previous conclusions concerning the effects of surface roughness in tilled fields may be incorrect, and they may explain some of the inconsistencies encountered in roughness modeling.

Jackson, T. J.↗