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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 OSTI2021

Optical and Electronic Losses Arising from Physically Mixed Interfacial Layers in Perovskite Solar Cells

Perovskite solar cell device performance is affected by optical and electronic losses. To minimize these losses in solar cells, it is important to identify their sources. Here, we report the optical and electronic losses arising from physically mixed interfacial layers between the adjacent component materials in highly efficient two terminal (2T) all-perovskite tandem, single junction wide-bandgap, and single junction narrow-bandgap perovskite-based solar cells. Physically mixed interfacial layers as the sources of optical and electronic losses are identified from spectroscopic ellipsometry measurements and data analysis followed by comparisons of simulated and measured external quantum efficiency spectra. Parasitic absorbance in the physically mixed regions between silver metal electrical contacts and electron transport layers (ETLs) near the back contact and a physical mixture of commercial indium tin oxide and hole transport layers (HTL) near the front electrical contact lead to substantial optical loss. Here, a lower-density void + perovskite nucleation layer formed during perovskite deposition at the interface between the perovskite absorber layer and the HTL causes electronic losses due to incomplete collection of photogenerated carriers likely originating from poor coverage and passivation of the initially nucleating grains.

14 SOLAR ENERGY↗
DOE OSTI2025

Organic Electrochemical Transistor Channel Materials: Copolymerization Versus Physical Mixing of Glycolated and Alkoxylated Polymers

Organic electrochemical transistors (OECTs) feature a polymer channel capable of conducting both ions and electronic charges. The choice of the channel material is critical for OECT performance. Many efforts have focused on improving performance via the chemical tunability of conjugated polymers – through backbone, side chain, and molar mass engineering – leading to useful design principles for accumulation-mode OECT materials. However, tuning the chemical structure of conjugated polymers often requires time-consuming optimization of the synthesis route. Meanwhile, variations in molar mass, dispersity, structural defects, and metal content present challenges when attempting to analyze the detailed effects of structural modifications, as multiple performance-determining factors are often (unintentionally) changed at the same time. Therefore, this study explores blended channel materials obtained by physically mixing glycolated and alkoxylated polymers in different ratios, and compares their OECT performance with the corresponding statistical copolymers. It is shown that mixing two well-performing materials creates blends that enable rational tuning of the transistor properties without compromising on performance. Thus, channels based on blends of alkoxylated and glycolated polymers hold promise for OECT technology with tailored response, as only two materials are needed to achieve any desired side chain ratio, simplifying the optimization of OECT characteristics.

copolymerization↗
DOE OSTI2021

Physics-Informed Machine Learning Models for Predicting the Progress of Reactive-Mixing

This paper presents a physics-informed machine learning (ML) framework to construct reduced-order models (ROMs) for reactive-transport quantities of interest (QoIs) based on high-fidelity numerical simu-lations. QoIs include species decay, product yield, and degree of mixing. The ROMs for QoIs are applied to quantify and understand how the chemical species evolve over time. First, high-resolution datasets for constructing ROMs are generated by solving anisotropic reaction-di?usion equations using a non-negative finite element formulation for di?erent input parameters. The reactive-mixing model input parameters are: time-scale associated with flipping of velocity, spatial-scale controlling small/large vortex structures of velocity, perturbation parameter of the vortex-based velocity, anisotropic dispersion strength/contrast, and molecular diffusion. Second, random forests, F-test, and mutual information criterion are used to evaluate the importance of model inputs/features with respect to QoIs. We observed that anisotropic dispersion strength/contrast is the most important feature and time-scale associated with flipping of velocity is the least important feature. Third, Support Vector Machines (SVM) and Support Vector Regression (SVR) are used to construct ROMs based on the model inputs. The constructed SVR-ROMs are then used to predict scaling of QoIs. We also present estimates and inequalities on the QoIs, which inform that the species decay, mix, and produce in an exponential fashion. These inequalities also inform that a radial basis function is the most suitable kernel for the SVM/SVR models for QoIs. It is observed that R2-score for SVR-ROMs on unseen data is greater than 0.9, implying that the SVR-ROMs are able to predict the reaction-diffusion system state reasonably well. Finally, in terms of the computational cost, the proposed SVM-ROMs are O(107) times faster than running a high-fidelity finite element simulation for evaluating QoIs. This makes the proposed ML-based ROMs attractive for reactive-transport sensing and real-time monitoring applications as they are significantly faster yet reasonably accurate.

Mudunuru, Maruti K.↗
DOE OSTI2024

Zeolite-promoted platinum catalyst for efficient reduction of nitrogen oxides with hydrogen

Internal combustion engine fueled by carbon-free hydrogen (H 2 -ICE) offers a promising alternative for sustainable transportation. Herein, we report a facile and universal strategy through the physical mixing of Pt catalyst with zeolites to significantly improve the catalytic performance in the selective catalytic reduction of nitrogen oxides (NO x ) with H 2 (H 2 -SCR), a process aiming at NO x removal from H 2 -ICE. Via the physical mixing of Pt/TiO 2 with Y zeolite (Pt/TiO 2 + Y), a remarkable enhancement of NO x reduction activity and N 2 selectivity was simultaneously achieved. The incorporation of Y zeolite effectively captured the in-situ generated water, fostering a water-rich environment surrounding the Pt active sites. This environment weakened the NO adsorption while concurrently promoting the H 2 activation, leading to the strikingly elevated H 2 -SCR activity and N 2 selectivity on Pt/TiO 2 + Y catalyst. This study provides a unique, easy and sustainable physical mixing approach to achieve proficient heterogeneous catalysis for environmental applications.

36 MATERIALS SCIENCE↗
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 OSTI2024

Numerical Mixing Suppresses Submesoscale Baroclinic Instabilities Over Sloping Bathymetry

Abstract The impacts of spurious numerical salinity mixing on the larger‐scale flow and tracer fields are characterized using idealized simulations. The idealized model is motivated by realistic simulations of the Texas‐Louisiana shelf and features oscillatory near‐inertial wind forcing. can exceed the physical mixing from the turbulence closure in frontal zones and within the mixed layer. This suggests that simulated mixing processes in frontal zones are driven largely by . Near‐inertial alongshore wind stress amplitude is varied to identify a base case that maximizes the ratio of to in simulations with no prescribed horizontal mixing. We then test the sensitivity of the base case with three tracer advection schemes (MPDATA, U3HC4, and HSIMT) and conduct ensemble runs with perturbed bathymetry. Instability growth is evaluated using the volume‐integrated eddy kinetic energy and available potential energy . While all schemes have similar total mixing, the HSIMT simulations have over double the volume‐integrated and 20% less relative to other schemes, which suppresses the release of and reduces the by roughly 25%. This results in reduced isohaline variability and steeper isopycnals, evidence that enhanced suppresses instability growth. Differences in and between the MPDATA and U3HC4 simulations are marginal. However, the U3HC4 simulations have 25% more . Experiments with variable horizontal viscosity and diffusivity coefficients show that small amounts of prescribed horizontal mixing improve the representation of the ocean state for all advection schemes by reducing the and increasing the .

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2011

Flight Testing of the Forward Osmosis Bag for Water Recovery on STS-135

The Forward Osmosis Bag (FOB) is a personal water purification device for recovery of potable liquid from almost any non-potable water source. The FOB experiment was flown as a sortie mission on STS-135/ULF7 using flight-certified materials and a design based on the X-Pack(TradeMark) from Hydration Technology Innovations (Albany, OR). The primary objective was to validate the technology for use under microgravity conditions. The FOB utilizes a difference in solute concentration across a selectively permeable membrane to draw water molecules from the non-potable water while rejecting most chemical and all microbial contaminants contained within. Six FOB devices were tested on STS-135 for their ability to produce a potable liquid permeate from a feed solution containing 500 mL potassium chloride (15 g/L) amended with 0.1% methyl blue dye (w:v) tracer against an osmotic gradient created by addition of 60 mL of concentrate containing the osmolytes fructose and glucose, and 0.01% sodium fluorescein (w:v) tracer. Three FOB devices were physically mixed by hand for 2 minutes by a crewmember after loading to augment membrane wetting for comparison with three unmixed FOB devices. Hydraulic flux rate and rejection of salt and dye in microgravity were determined from a 60-mL sample collected by the crew on orbit after 6 hours. Post-flight analysis of samples collected on orbit demonstrated that the Forward Osmosis Bag achieved expected design specifications in microgravity. The hydraulic flux rate of water across the membrane was reduced approximately 50% in microgravity relative to ground controls that generated an average of 50 mL per hour using the same water and osmolyte solutions. The membrane rejected both potassium and chloride at >92% and methyl blue dye at >99.9%. Physical mixing of the FOB during water recovery did not have any significant effect on either flux rate or rejection of solutes from the water solution. The absence of buoyancy-driven convection in microgravity suggests that mass transport was dominated by diffusion, slowing the rate of permeate production across the membrane. It is possible that a predicted reduction in concentration polarization at the membrane surface that may have acted to increase the rate of permeate production in microgravity was negligible under the described test conditions.

Roberts, Michael S.↗
DOE OSTI2025

New physics particles mixing with mesons: Production in the fragmentation chain

A class of extensions to the Standard Model adds hypothetical long-lived particles (LLPs) that have mass- or kinetic-mixing with neutral mesons, such as pions or rho mesons. The mixing can contribute significantly to the production of LLPs at proton accelerator experiments, and no consistent description of these production modes exists in the literature. In this paper, we develop a framework for studying different LLPs—dark photons, vector mediators coupled to the baryon current, and axionlike particles with different coupling patterns. In particular, we implement the production mechanisms in PYTHIA 8, study how the overall flux and kinematic distributions depend on the LLP’s mass, and compare various subprocesses where the mixing contributes—proton bremsstrahlung, meson decay, and production in the fragmentation chain. We find that our new description of LLP production predicts an integrated flux that differs from current approaches by one to two orders of magnitude, and highlight the unavoidable theoretical uncertainties coming from poor knowledge of the properties of heavy mesons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Correlating Electronic Structure and Device Physics with Mixing Region Morphology in High-Efficiency Organic Solar Cells

The donor/acceptor interaction in non-fullerene organic photovoltaics leads to the mixing domain that dictates the morphology and electronic structure of the blended thin film. Initiative effort is paid to understand how these domain properties affect the device performances on high-efficiency PM6:Y6 blends. Different fullerenes acceptors are used to manipulate the feature of mixing domain. It is seen that a tight packing in the mixing region is critical, which could effectively enhance the hole transfer and lead to the enlarged and narrow electron density of state (DOS). As a result, short-circuit current (J SC ) and fill factor (FF) are improved. The distribution of DOS and energy levels strongly influences open-circuit voltage (V OC ). The raised filling state of electron Fermi level is seen to be key in determining device V OC . Energy disorder is found to be a key factor to energy loss, which is highly correlated with the intermolecular distance in the mixing region. A 17.53% efficiency is obtained for optimized ternary devices, which is the highest value for similar systems. The current results indicate that a delicate optimization of the mixing domain property is an effective route to improve the V OC , J SC , and FF simultaneously, which provides new guidelines for morphology control toward high-performance organic solar cells.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Entropy generation from hydrodynamic mixing in inertial confinement fusion indirect-drive targets

The increase in entropy from the physical mixing of two adjacent materials in inertial confinement fusion (ICF) implosions and gas-filled hohlraums is analytically assessed. An idealized model of entropy generation from the mixing of identical ideal-gas particles across a material interface in the presence of pressure and temperature gradients is applied. Physically, mix-driven entropy generation refers to the work done by the gases in expanding into a larger common volume from atomic mixing under the condition of no internal energy change, or work needed to restore the initial unmixed state. Furthermore, the effect of a mix-generated entropy increase is analytically shown to lead to less compression of the composite ICF fluid under adiabatic conditions. The amount of entropy generation is estimated to be ~10 J for a Rayleigh–Taylor-induced micrometer-scale annular mixing layer between the solid deuterium–tritium fuel and (undoped) high-density carbon pusher of an imploding capsule at the National Ignition Facility (NIF). This level of entropy generation is consistent with lower-than-expected fuel compressions measured on the NIF [Hurricane et al., Phys. Plasmas 26, 052704 (2019)]. The degree of entropy increase from mixing of high-Z hohlraum wall material and low-Z, moderate- to high-density gas fills is estimated to lead to ~100 kJ of heat generation for NIF-scale experiments [Moody et al., Phys. Plasmas 21, 056317 (2014)]. This value represents a significant fraction of the inferred missing x-ray drive energy based on observed delays in capsule implosion times compared with mainline simulations [Jones et al., Phys. Plasmas 19, 056315 (2012)].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1996

Evaluation of joint probability density function models for turbulent nonpremixed combustion with complex chemistry

Two types of mixing sub-models are evaluated in connection with a joint-scalar probability density function method for turbulent nonpremixed combustion. Model calculations are made and compared to simulation results for homogeneously distributed methane-air reaction zones mixing and reacting in decaying turbulence within a two-dimensional enclosed domain. The comparison is arranged to ensure that both the simulation and model calculations a) make use of exactly the same chemical mechanism, b) do not involve non-unity Lewis number transport of species, and c) are free from radiation loss. The modified Curl mixing sub-model was found to provide superior predictive accuracy over the simple relaxation-to-mean submodel in the case studied. Accuracy to within 10-20% was found for global means of major species and temperature; however, nitric oxide prediction accuracy was lower and highly dependent on the choice of mixing sub-model. Both mixing submodels were found to produce non-physical mixing behavior for mixture fractions removed from the immediate reaction zone. A suggestion for a further modified Curl mixing sub-model is made in connection with earlier work done in the field.

Smith, N. S. A.↗
NASA NTRS1992

Ejecta patterns of Meteor Crater, Arizona derived from the linear un-mixing of TIMS data and laboratory thermal emission spectra

Accurate interpretation of thermal infrared data depends upon the understanding and removal of complicating effects. These effects may include physical mixing of various mineralogies and particle sizes, atmospheric absorption and emission, surficial coatings, geometry effects, and differential surface temperatures. The focus is the examination of the linear spectral mixing of individual mineral or endmember spectra. Linear addition of spectra, for particles larger than the wavelength, allows for a straight-forward method of deconvolving the observed spectra, predicting a volume percent of each endmember. The 'forward analysis' of linear mixing (comparing the spectra of physical mixtures to numerical mixtures) has received much attention. The reverse approach of un-mixing thermal emission spectra was examined with remotely sensed data, but no laboratory verification exists. Understanding of the effects of spectral mixing on high resolution laboratory spectra allows for the extrapolation to lower resolution, and often more complicated, remotely gathered data. Thermal Infrared Multispectral Scanner (TIMS) data for Meteor Crater, Arizona were acquired in Sep. 1987. The spectral un-mixing of these data gives a unique test of the laboratory results. Meteor Crater (1.2 km in diameter and 180 m deep) is located in north-central Arizona, west of Canyon Diablo. The arid environment, paucity of vegetation, and low relief make the region ideal for remote data acquisition. Within the horizontal sedimentary sequence that forms the upper Colorado Plateau, the oldest unit sampled by the impact crater was the Permian Coconino Sandstone. A thin bed of the Toroweap Formation, also of Permian age, conformably overlays the Coconino. Above the Toroweap lies the Permian Kiabab Limestone which, in turn, is covered by a thin veneer of the Moenkopi Formation. The Moenkopi is Triassic in age and has two distinct sub-units in the vicinity of the crater. The lower Wupatki member is a fine-grained sandstone, while the upper Moqui member is a fissile siltstone. Ejecta from these units are preserved as inverted stratigraphy up to 2 crater radii from the rim. The mineralogical contrast between the units, relative lack of post-emplacement erosion and ejecta mixing provide a unique site to apply the un-mixing model. Selection of the aforementioned units as endmembers reveals distinct patterns in the ejecta of the crater.

Ramsey, Michael S.↗
DOE OSTI2023

DSS-SimPy-RL (Open-DSS and SimPy based Cyber-Physical RL environment) [SWR-23-29]

Recently, numerous data-driven approaches to control an electric grid using machine learning techniques have been investigated. With the advancement of reinforcement learning (RL) based techniques, gradually the conventional optimization based solvers are being replaced with RL approach where there is uncertainty in the environment such as renewable generation or cyber system emulation. However, to train an agent efficiently, it requires numerous interactions with an environment to learn the best policies. There are numerous RL environments for the power systems based on some well-known simulators, similarly there are environment for communication domains. While majority of the cyber emulators are based in an UNIX environment, the power simulators are based in the Windows-based operating system, the generation of cyber-physical mixed domain RL environment has been challenging. Existing co-simulation methods are efficient but resource and time intensive to generate large scale data set for training RL agents. Hence, this software focuses on development and validation of a mixed domain RL environment using Open DSS for the physical side and leverages a discrete event simulator python package, SimPy, for cyber-side emulation which is Operating Systems agnostic. Further utilizing this software co-simulation and training RL agents for re-routing based resilient control for network reconfiguration and volt-var control in power distribution feeder are performed.

Sahu, Abhijeet↗
NASA NTRS2016

Impact of Flight Enthalpy, Fuel Simulant, and Chemical Reactions on the Mixing Characteristics of Several Injectors at Hypervelocity Flow Conditions

The high total temperatures or total enthalpies required to duplicate the high-speed flight conditions in ground experiments often place stringent requirements on the material selection and cooling needs for the test articles and intrusive flow diagnostic equipment. Furthermore, for internal flows, these conditions often complicate the use of nonintrusive diagnostics that need optical access to the test section and interior portions of the flowpath. Because of the technical challenges and increased costs associated with experimentation at high values of total enthalpy, an attempt is often made to reduce it. This is the case for the Enhanced Injection and Mixing Project (EIMP) currently underway in the Arc-Heated Scramjet Test Facility at the NASA Langley Research Center. The EIMP aims to investigate supersonic combustion ramjet (scramjet) fuel injection and mixing physics, improve the understanding of underlying physical processes, and develop enhancement strategies and functional relationships between mixing performance and losses relevant to flight Mach numbers greater than 8. The experiments will consider a "direct-connect" approach and utilize a Mach 6 nozzle to simulate the combustor entrance flow of a scramjet engine. However, while the value of the Mach number is matched to that expected at the combustor entrance in flight, the maximum value of the total enthalpy for these experiments is limited by the thermal-structural limits of the uncooled experimental hardware. Furthermore, the fuel simulant is helium, not hydrogen. The use of "cold" flows and non-reacting mixtures of fuel simulants for mixing experiments is not new and has been extensively utilized as a screening technique for scramjet fuel injectors. In this study, Reynolds-averaged simulations are utilized (RAS) to systematically verify the implicit assumptions used by the EIMP. This is accomplished by first performing RAS of mixing for two injector configurations at planned nominal experimental conditions. The mixing parameters of interest, such as mixing efficiency and total pressure recovery, are then computed and compared to the values obtained from RAS under the true enthalpy conditions and using helium and hydrogen. Finally, the impact of combustion on mixing, often deemed small enough to neglect at hypervelocity conditions, is assessed by comparing the results obtained from the hydrogen-fueled reacting and non-reacting RAS. For reacting flows, in addition to mixing efficiency and total pressure recovery, the combustion efficiency and thrust potential are also considered. In all of the simulations, the incoming air Mach number and the fuel-to-air ratio are the same, while the total pressure, total enthalpy, and the fuel simulant vary depending on the case considered. It is found that under some conditions the "cold" flow experiments are a good approximation of the flight.

Drozda, Tomasz G.↗
NASA NTRS1993

Variations in the Fe mineralogy of bright Martian soil

Bright regions on Mars are interpreted as 'soil' derived by chemical alteration of crustal rocks, whose main pigmentary component is ferric oxide or oxyhydroxide. The mineralogy and mineralogic variability of ferric iron are important evidence for the evolution of Martian soil: mineralogy of ferric phases is sensitive to chemical conditions in their genetic environments, and the spatial distributions of different ferric phases would record a history of both chemical environments and physical mixing. Reflectance spectroscopic studies provide several types of evidence that discriminate possible pigmentary phases, including the position of a crystal field absorption near 0.9 microns and position and strengths of absorptions in the UV-visible wavelength region. Recent telescopic spectra and laboratory measurements of Mars soil analogs suggest that spectral features of bright soil can be explained based on a single pigmentary phase, hematite (alpha-Fe2O3), occurring in both 'nanophase' and more crystalline forms. Here we report on a systematic investigation of Martian bright regions using ISM imaging spectrometer data, in which we examined spatial variations in the position and shape of the approximately 0.9 microns absorption. We found both local and regional heterogeneities that indicate differences in Fe mineralogy. These results demonstrate that bright soils do not represent a single lithology that has been homogenized by eolian mixing, and suggest that weathering of soils in different geologic settings has followed different physical and chemical pathways.

Murchie, Scott↗
DOE OSTI2021

Follow the power—pathways to steady-state tokamak reactors

Abstract Diagramming pathways of dimensionless power is a potent method for extrapolating between operating points on present-day tokamaks and future burning plasma devices. The heat transport power, current drive power, H-mode threshold power and other ‘plasma physics’ powers can be expressed in dimensionally correct (or normalized) form as Pa 3/4 , where P is the power and a is the plasma minor radius, with the relative gyroradius ( ρ * ) dependence ranging from gyro-Bohm-like for transport ( P a 3 / 4 ∝ ρ * − 3 / 2 ), Bohm-like for current drive ( P a 3 / 4 ∝ ρ * − 5 / 2 ) and worse than Bohm-like for H-mode threshold ( P a 3 / 4 ∝ ρ * − 3 ). The D–T fusion power cannot be normalized in the same fashion since it is governed by nuclear physics, but at fixed B T it scales like P a 3 / 4 ∝ ρ * − 9 / 2 . Other ‘mixed physics’ powers can be incorporated into the dimensionless power framework by holding B T fixed in the same manner. Diagramming these dimensionless powers vs ρ * shows how the pathway to a steady-state reactor can be optimized relative to various operational boundaries. Using a steady-state hybrid discharge with β N = 3.2 from DIII-D as the starting point, a multi-parameter optimization finds an attractive pathway to steady-state operation on ITER using 76 MW of current drive power (fusion gain of Q fus = 8), along with a pathway to Q fus = 20 in a JET-sized steady-state reactor with B T = 10 T.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗