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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Extraction of Furfural and Furfural/5-Hydroxymethylfurfural from Mixed Lignocellulosic Biomass-Derived Feedstocks

We present a combined in silico and experimental study on the extraction of furfural and 5-hydroxymethylfurfural (HMF) in aqueous–organic biphasic systems. We predict the liquid–liquid equilibria and furfural/HMF partition coefficients of over 2200 water-organic biphasic systems using the multiscale COSMO-RS model and measure experimentally single-component (furfural) and mixture (furfural and HMF) partition coefficients at room and dehydration reaction-relevant temperatures in 28 solvents. We find the experimental data to be within a factor of 2 from the COSMO-RS predictions. Even though furfural and HMF have chemical similarity, the slight differences in molecular structure render the separation of furfural easier by the supply of more solvents of higher partition coefficient for extraction. We leverage this molecular difference and experimentally demonstrate that with an additional extraction step, using dichloromethane or toluene, we can selectively extract furfural from furfural-HMF mixtures, which can coexist in lignocellulosic biomass dehydration products, despite their partition coefficients being generally correlated. We complement solvent selection criteria for biphasic lignocellulosic biomass processes with a simple mass balance extraction model for determining volume ratios in multistage extraction. Lastly, the molecular nature of the preferential furfural extraction is rationalized using COSMO-RS σ-profile analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Configuration mixing in 28 Mg and the 26 Mg (t,p) 28 Mg reaction

We have studied the 26 Mg(t,p) 28 Mg reaction. The nucleus 28 Mg lies between 24 Mg and 32 Mg, the latter of which is central to the “island of inversion” characterized by low-lying neutron fp-shell configurations. The present results show that the second-excited 0 + state in 28 Mg contains large fp-shell occupation for the neutrons. The experiment was performed in inverse kinematics using the HELIcal Orbit Spectrometer (HELIOS) at Argonne National Laboratory. Shell-model calculations using the SDPF-MU interaction yielded level energies and two-neutron transfer amplitudes that were used in one-step distorted-wave Furthermore, born approximation calculations to provide theoretical predictions of the proton angular distributions. In many, but not all cases, the data were in good agreement with theoretical predictions.

20 ≤ A ≤ 38↗
DOE OSTI2022

Reduced Surface Recombination Velocity in Mixed-Cation Mixed-Halide Hybrid Perovskite Devices Leads to Improved Open-Circuit Voltage

Surface recombination plays an important role in perovskite solar cell performance.Despite rapid progress, the record power conversion efficiency (PCE, ~ 25.7%) for perovskite single-junction solar cells still lags behind its theoretical limit (~ 32%), largely due to the open circuit voltage (VOC) deficit that results from non-radiative recombination at the bulk of perovskite films and the interfaces between perovskite and transport layers. In this work, we show that (3-aminopropyl)trimethoxysilane (APTMS) surface passivation can reduce the surface recombination velocities (SRVs) of perovskite solar cells, thus improving device VOC and PCE.

perovskite solar cell, surface recombination, surf↗
NASA NTRS2002

Hawaii Ocean Mixing Experiment: Program Summary

It is becoming apparent that insufficient mixing occurs in the pelagic ocean to maintain the large scale thermohaline circulation. Observed mixing rates fall a factor of ten short of classical indices such as Munk's "Abyssal Recipe." The growing suspicion is that most of the mixing in the sea occurs near topography. Exciting recent observations by Polzin et al., among others, fuel this speculation. If topographic mixing is indeed important, it must be acknowledged that its geographic distribution, both laterally and vertically, is presently unknown. The vertical distribution of mixing plays a critical role in the Stommel Arons model of the ocean interior circulation. In recent numerical studies, Samelson demonstrates the extreme sensitivity of flow in the abyssal ocean to the spatial distribution of mixing. We propose to study the topographic mixing problem through an integrated program of modeling and observation. We focus on tidally forced mixing as the global energetics of this process have received (and are receiving) considerable study. Also, the well defined frequency of the forcing and the unique geometry of tidal scattering serve to focus the experiment design. The Hawaiian Ridge is selected as a study site. Strong interaction between the barotropic tide and the Ridge is known to take place. The goals of the Hawaiian Ocean Mixing Experiment (HOME) are to quantify the rate of tidal energy loss to mixing at the Ridge and to identify the mechanisms by which energy is lost and mixing generated. We are challenged to develop a sufficiently comprehensive picture that results can be generalized from Hawaii to the global ocean. To achieve these goals, investigators from five institutions have designed HOME, a program of historic data analysis, modeling and field observation. The Analysis and Modeling efforts support the design of the field experiments. As the program progresses, a global model of the barotropic (depth independent) tide, and two models of the baroclinic (depth varying) tide, all validated with near-Ridge data, will be applied, to reveal the mechanisms of tidal energy conversion along the Ridge, and allow spatial and temporal integration of the rate of conversion. Field experiments include a survey to identify "hot spots" of enhanced mixing and barotropic to baroclinic conversion, a Nearfield study identifying the dominant mechanisms responsible for topographic mixing, and a Farfield program which quantifies the barotropic energy flux convergence at the Ridge and the flux divergence associated with low mode baroclinic waves radiation. The difference is a measure of the tidal power available for mixing at the Ridge. Field work is planned from years 2000 through 2002, with analysis and modeling efforts extending through early 2006. If successful, HOME will yield an understanding of the dominant topographic mixing processes applicable throughout the global ocean. It will advance understanding of two central problems in ocean science, the maintenance of the abyssal stratification, and the dissipation of the tides. HOME data will be used to improve the parameterization of dissipation in models which presently assimilate TOPEX-POSEIDON observations. The improved understanding of the dynamics and spatial distribution of mixing processes will benefit future long-term programs such as CLIVAR.

Ray, Richard D.↗
DOE OSTI2022

Flow regime and Reynolds number variation effects on the mixing behavior of parallel flows

The hydraulic single-phase mixing of three parallel rectangular channels is experimentally investigated at various Reynolds numbers (Re) and flow regime combinations. Particle Image Velocimetry results for seven mixing cases are presented and discussed with varying Re combinations ranging from 1,824 to 20,844. While all cases result in the same Re ratio of ~0.69 between the inner and outer flows, two cases represent multi-regime mixing with the inner-outer regime pair of laminar-transitional and transitional-turbulent, while the other 5 cases are all characteristic of turbulent mixing with varying levels of turbulence. The outer channels initially share characteristics with a backward facing step. The center channel is found to initially behave like a slot jet, but then sees a significant increase in velocity decay. This inner flow velocity decay increased dramatically in the laminar-transitional mixing case, whose centerline velocity decay was ~6 times larger than the decay in the turbulent mixing cases. Second order statistics revealed a consistent mixing layer thickness of ~0.1 hydraulic diameters for all the cases but showed more intense shearing in the multi-regime mixing cases. The combined point and thereby the mixing layer length is determined using centerline velocity decay profiles, which show a much more aggressive mixing in multi-regime flows. Multi-regime mixing demonstrated superior characteristics relative to turbulent mixing due to a more dramatic velocity decay in the inner flow and a shorter mixing length. The contributions of this work include communicating the benefits of multi-regime mixing and providing detailed characterization efforts that can serve future efforts for validating computational models. Here this research also lays the groundwork for future studies aimed at achieving high levels of mixing without a severe penalty in pressure drop.

42 ENGINEERING↗
DOE OSTI2024

The Dual Nature of Entrainment-Mixing Signatures Revealed through Large-Eddy Simulations of a Convection-Cloud Chamber

Abstract Entrainment of subsaturated air into a cloud can influence its optical and microphysical properties in various ways, depending on the droplet evaporation and turbulent mixing time scales. Previous experiments in the Pi convection-cloud chamber have revealed that, given a fixed entrained air property, the mixing of entrained subsaturated air results in complete evaporation of some cloud droplets, with the rest remaining unchanged. This is a signature of inhomogeneous mixing. While comparing the results of entrainment with varying air properties, the mixing signature appears as if the subsaturated air is well mixed with the cloud to evenly reduce the droplets’ size. In other words, taken together, the experiments appear to have the signature of homogeneous mixing. To explore these results in a greater depth, we conduct large-eddy simulations combined with a bin microphysics scheme. Our results reproduce the similar signatures of inhomogeneous and homogeneous mixing, implying that LES can resolve the inhomogeneous mixing when the grid spacing is smaller than the entrained air parcel. Additionally, we observe that increasing the aerosol injection rate enhances the signature of inhomogeneous mixing, while coarser grid spacing diminishes it. Finally, the change in wall fluxes in response to various entrained air properties confirms that the homogeneous signature seen in the analysis of an ensemble of simulations is the result of various equilibrium states. This further strengthens the suggestion that the homogeneous mixing signature found in aircraft observations near the cloud top may result from combining entrainment events of different intensities, possibly caused by various-sized eddies. Significance Statement Large-eddy simulation and size-resolved microphysics can resolve time scales for turbulent mixing and evaporation and, therefore, are well suited for reproducing, extending, and interpreting the entrainment experiment in the Pi convection-cloud chamber. Our simulation results confirm (i) the inhomogeneous mixing signature for an individual entrainment event and (ii) the appearance of homogeneous mixing in an ensemble of entrainment episodes. Furthermore, we demonstrate that the inhomogeneous mixing signature is more pronounced in a polluted cloud, but coarser grid spacing in simulations may compromise the accuracy of this signature. Last, the homogeneous mixing signature results from various equilibrium states established for different entrainment intensities and adjusted wall fluxes, which are challenging to measure experimentally but can be easily analyzed in the simulations.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2018

Quantifying the Effect of Mixing on the Mean Age of Air in CCMVal-2 and CCMI-1 Models

The stratospheric age of air (AoA) is a useful measure of the overall capabilities of a general circulation model (GCM) to simulate stratospheric transport. Previous studies have reported a large spread in the simulation of AoA by GCMs and coupled chemistry-climate models (CCMs). Compared to observational estimates, simulated AoA is mostly too low. Here we attempt to untangle the processes that lead to the AoA differences between the models and between models and observations. AoA is influenced by both mean transport by the residual circulation and two-way mixing; we quantify the effects of these processes using data from the CCM inter-comparison projects CCMVal-2 (Chemistry-Climate Model Validation Activity 2) and CCMI-1 (Chemistry-Climate Model Initiative, phase 1). Transport along the residual circulation is measured by the residual circulation transit time (RCTT). We interpret the difference between AoA and RCTT as additional aging by mixing. Aging by mixing thus includes mixing on both the resolved and subgrid scale. We find that the spread in AoA between the models is primarily caused by differences in the effects of mixing and only to some extent by differences in residual circulation strength. These effects are quantified by the mixing efficiency, a measure of the relative increase in AoA by mixing. The mixing efficiency varies strongly between the models from 0.24 to 1.02. We show that the mixing efficiency is not only controlled by horizontal mixing, but by vertical mixing and vertical diffusion as well. Possible causes for the differences in the models' mixing efficiencies are discussed. Differences in subgrid-scale mixing (including differences in advection schemes and model resolutions) likely contribute to the differences in mixing efficiency. However, differences in the relative contribution of resolved versus parameterized wave forcing do not appear to be related to differences in mixing efficiency or AoA.

CCMI↗
DOE OSTI2025

Five Year Comparison of Mixing Height Determinations at the Savannah River Site

Air quality dispersion modeling is performed for the Savannah River Site (SRS) to demonstrate compliance with applicable regulations. The AMS/EPA Regulatory Model (AERMOD) modeling system is an EPA recommended model for air quality applications with a data preprocessor (AERMET) to incorporate meteorological data collected on site. AERMET parameterizes or calculates meteorological variables that are not directly measured onsite. One of the parameters estimated by AERMET is the atmospheric mixing height. While the mixing height is not currently a measurement input into AERMET, SRS has the capability to measure the local mixing height. The Savannah River National Laboratory (SRNL) operates a Vaisala CL31 Lidar Ceilometer which estimates mixing height from aerosol backscatter. This study compares the parameterized mixing height from AERMET to the ceilometer estimated mixing height for the current regulatory period at SRS incorporating data from 2015-2019. Results from this study showed the average daily minimum values (morning) from AERMET were an order of magnitude lower than the commonly used Holzworth (1972) method and the ceilometer estimated mixing heights. Additionally, on average, the ceilometer exhibited a daily maximum mixing height value that occurred 1-3 hours later than the AERMET estimated maximum. This difference is likely due to the nighttime atmospheric mixing height assumptions and calculations used by AERMET. The AERMET algorithm cuts off mixing height growth at sunset while the ceilometer data show ongoing evening convection typical of the southeastern United States. These results suggest that the AERMET parametrization scheme assumptions may not be representative of a forested landscape and evening convection which could account for more mixing overnight. The results obtained in this study are significant for air dispersion modeling applications for regulatory purposes and worker safety. Mixing height can impact model estimated pollutant concentrations. A greater mixing height will provide more volume for pollutant dispersion. This report documents efforts to quantify the dependence of mixing height inputs toward a conservative estimated pollutant concentration.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1990

Microgravity acoustic mixing for particle cloud combustors

Experimental and theoretical investigations of acoustic mixing procedures designed to uniformly distribute fuel particles in a combustion tube for application in the proposed Particle Cloud Combustion Experiment (PCCE) are described. Two acoustic mixing methods are investigated: mixing in a cylindrical tube using high frequency spinning modes generated by suitably phased, or quadrature speakers, and acoustic premixing in a sphere. Quadrature mixing leads to rapid circumferential circulation of the powder around the tube. Good mixing is observed in the circulating regions. However, because axial inhomogeneities are necessarily present in the acoustic field, this circulation does not extend throughout the tube. Simultaneous operation of the quadrature-speaker set and the axial-speaker was observed to produce considerably enhanced mixing compared to operation of the quadrature-speaker set alone. Mixing experiments using both types of speakers were free of the longitudinal powder drift observed using axial-speakers alone. Vigorous powder mixing was obtained in the sphere for many normal modes: however, in no case was the powder observed to fill the sphere entirely. Theoretical analysis indicated that mixing under steady conditions cannot fill more than a hemisphere except under very unusual conditions. Premixing in a hemisphere may be satisfactory; otherwise, complete mixing in microgravity might be possible by operating the speaker in short bursts. A general conclusion is that acoustic transients are more likely to produce good mixing than steady state conditions. The reason is that in steady conditions, flow structures like nodal planes are possible and often even unavoidable. These tend to separate the mixing region into cells across which powder cannot be transferred. In contrast, transients not only are free of such structures, they also have the characteristics, desirable for mixing, of randomness and disorder. This conclusion is corroborated by mixing experiments using axial waves.

Pla, Frederic↗
NASA NTRS2018

Comparison of Several Global Mixing Performance Metrics for High-Speed Fuel Injectors

To experimentally assess and compare the mixing performance of high-speed fuel injectors for scramjet engines, quantitative global metrics are needed. The one-dimensional metric most commonly used to assess the degree of mixing completeness at a given downstream station is the mixing efficiency parameter. The experimental determination of the mixing efficiency parameter requires measurement of the spatial distributions of both the fuel mass fraction and the mass flux. Standard in-stream gas sampling techniques can be used to measure the fuel mass fraction distribution, however the mass flux distribution is not easily determined experimentally because it requires the measurement of three independent aerothermodynamic variables in addition to the mixture composition. For this reason, several metrics that can be calculated from the fuel distribution alone are commonly used to assess mixing performance. Because these other metrics do not provide a mass flux-weighted measure of the local degree of mixing completeness, they may not correlate well with the mixing efficiency parameter. Therefore, if the substitute metrics are to be used to compare the mixing performance of candidate fuel injector concepts, it is important to understand their relationships to the mixing efficiency parameter in a representative scramjet combustor flowfield. This work investigates the relationships between the mixing efficiency parameter and several substitute metrics that are able to be measured with the current experimental setup of the Enhanced Injection and Mixing Project at the NASA Langley Research Center for baseline strut and ramp injectors. The results of these comparisons have revealed that it is possible to glean different (i.e., incorrect) conclusions about which injector is the better mixer when the substitute mixing performance metrics are used instead of the mixing efficiency parameter, thereby highlighting the importance of mass flux-weighted mixing performance metrics.

Ground, Cody R.↗
DOE OSTI2023

Quantification of Physical and Numerical Mixing in a Coastal Ocean Model Using Salinity Variance Budgets

Numerical mixing, the spurious mixing primarily generated by the discretization of advection, is often significant in estuarine and coastal models due to sharp, energetic fronts. In this study, we compare on- and offline estimates of numerical mixing in a submesoscale-resolving realistic simulation of the ocean state over the Texas-Louisiana continental shelf. While offline estimates of numerical mixing differ from online estimates, offline methods may be the only analysis available. This study offers insight into the differences between the on- and offline methods. We use two methods to estimate numerical mixing offline, based on salinity squared $s^2$ and volume-mean salinity variance $s^{\prime^2}$. Numerical mixing estimated from the $s^{\prime^2}$ budget is generally within 60\% of the magnitude for the online method but captures the temporal variability well. However, the $s^2$ budget compares poorly due to larger truncation errors associated with the tendency and advection terms, which can be reduced by increasing the model output frequency. We also investigate the effects of horizontal resolution on numerical mixing using a two-way nested grid. The volume-integrated numerical mixing constitutes 57\% of the bulk physical mixing -- the mixing prescribed by the turbulence closure scheme -- in the coarse model and may exceed the physical mixing by half an order of magnitude. We find that numerical mixing is reduced by 35\% on average in the nested model, less than expected based on scaling of the numerical mixing for an upwind advection scheme, likely due to new dynamical processes that emerge in the nested simulation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Quantifying the structural uncertainty of the aerosol mixing state representation in a modal model

Abstract. Aerosol mixing state is an important emergent property that affects aerosol radiative forcing and aerosol–cloud interactions, but it has not been easy to constrain this property globally. This study aims to verify the global distribution of aerosol mixing state represented by modal models. To quantify the aerosol mixing state, we used the aerosol mixing state indices for submicron aerosol based on the mixing of optically absorbing and non-absorbing species (χo), the mixing of primary carbonaceous and non-primary carbonaceous species (χc), and the mixing of hygroscopic and non-hygroscopic species (χh). To achieve a spatiotemporal comparison, we calculated the mixing state indices using output from the Community Earth System Model with the four-mode version of the Modal Aerosol Module (MAM4) and compared the results with the mixing state indices from a benchmark machine-learned model trained on high-detail particle-resolved simulations from the particle-resolved stochastic aerosol model PartMC-MOSAIC. The two methods yielded very different spatial patterns of the mixing state indices. In some regions, the yearly averaged χ value computed by the MAM4 model differed by up to 70 percentage points from the benchmark values. These errors tended to be zonally structured, with the MAM4 model predicting a more internally mixed aerosol at low latitudes and a more externally mixed aerosol at high latitudes compared to the benchmark. Our study quantifies potential model bias in simulating mixing state in different regions and provides insights into potential improvements to model process representation for a more realistic simulation of aerosols towards better quantification of radiative forcing and aerosol–cloud interactions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Evaluation of a Stochastic Mixing Scheme in the Deep Convective Gray Zone Using a Tropical Oceanic Deep Convection Case Study

Abstract A stochastic horizontal subgrid‐scale mixing scheme is evaluated in ensemble simulations of a tropical oceanic deep convection case using a horizontal grid spacing (Δ h ) of 3 km. The stochastic scheme, which perturbs the horizontal mixing coefficient according to a prescribed spatiotemporal autocorrelation scale, is found to generally increase mesoscale organization and convective intensity relative to a non‐stochastic control simulation. Perturbations applied at relatively short autocorrelation scales induce differences relative to the control that are more systematic than those from perturbations applied at relatively long scales that yield more variable outcomes. A simulation with mixing enhanced by a constant factor of 4 significantly increases mesoscale organization and convective intensity, while turning off horizontal subgrid‐scale mixing decreases both. Total rainfall is modulated by a combination of mesoscale organization, areal coverage of convection, and convective intensity. The stochastic simulations tend to behave more similarly to the constant enhanced mixing simulation owing to greater impacts from enhanced mixing as compared to reduced mixing. The impacts of stochastic mixing are robust, ascertained by comparing the stochastic mixing ensembles with a non‐stochastic mixing ensemble that has grid‐scale noise added to the initial thermodynamic field. Compared to radar observations and a higher resolution Δ h = 1 km simulation, stochastic mixing seemingly degrades the simulation performance. These results imply that stochastic mixing produces non‐negligible impacts on convective system properties and evolution but does not lead to an improved representation of convective cloud characteristics in the case studied here.

54 ENVIRONMENTAL SCIENCES↗