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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Mechanical formation of micro- and nano-plastic materials for environmental studies in agricultural ecosystems

Release of microplastics (MPs) and nanoplastics (NPs) into agricultural fields is of great concern due to their reported ecotoxicity to organisms that provide beneficial service to the soil such as earthworms, and the potential ability of MPs and NPs to enter the food chain. Most fundamental studies of the fate and transport of plastic particulates in terrestrial environments employ idealized MP materials as models, such as monodisperse polystyrene spheres. In contrast, plastics that reside in agricultural soils consist of polydisperse fragments resulting from degraded films employed in agriculture. There is a need for more representative materials in fundamental studies of the fate, transport, and ecotoxicity of MPs and NPs in soil ecosystems. The aim of this study was therefore to develop a procedure to produce MPs and NPs from agricultural plastics (a mulch film prepared biodegradable polymer polybutyrate adipate-co-terephthalate (PBAT) and low-density PE [LDPE]), and to characterize the resultant materials. Soaking of PBAT films under cryogenic conditions promoted embrittlement, similar to what occurs through environmental weathering. LDPE and cryogenically-treated PBAT underwent mechanical milling followed by sieve fractionation into MP fractions of 840 μm, 250 μm, 106 μm, and 45 μm. The 106 μm fraction was subjected to wet grinding to produce NPs of average particle size 366.0 nm and 389.4 nm for PBAT and LDPE, respectively. A two-parameter Weibull model described the MPs' particle size distributions, while NPs possessed bimodal distributions. Size reduction did not produce any changes in the chemical properties of the plastics, except for slight depolymerization and an increase of crystallinity resulting from cryogenic treatment. This study implies that MPs form from cutting and high-impact mechanical degradation as would occur during the tillage into soil, and that NPs form from the MP fragments in regions of relative weakness that possess lower molecular weight polymers and crystallinity.

33 nanoplastics↗
DOE OSTI2023

SootLib: A soot model library for combustion simulation

Soot formation in combustion is an important process that affects radiative heat transfer, flame temperatures, and emissions with health and environmental impacts. Soot formation involves complex chemistry for nucleation, growth, oxidation, and coagulation processes. The soot particles vary widely in size and accurate modeling requires representation of the particle size distribution (PSD). Modeling soot is not trivial, and is only one of several physical processes active in combustion systems. This paper presents a software package called SootLib, which is an open-source library for modeling soot formation and other aerosol systems. SootLib is written in C++, is documented with Doxygen, and is available on GitHub. The library includes several models for soot chemistry and coagulation, and it represents the PSD using either a sectional model or the method of moments (MOM). Four closure approaches for the MOM are implemented allowing up to eight moments: monodispersed, an assumed-shape lognormal distribution, the quadrature method of moments, and the method of moments with interpolative closure. SootLib provides an interface for inclusion in other combustion packages including CFD or reacting flow solvers. The range of models allows comparisons and sensitivity studies, and the modularity facilitates extension to other soot models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

High-Loading Intermetallic Pt 3 Co/C Core–Shell Nanoparticles as Enhanced Activity Electrocatalysts toward the Oxygen Reduction Reaction (ORR)

A facile, seed-mediated growth method and postannealing treatment have been employed to synthesize a single-phase 40% mass loading intermetallic Pt 3 Co/Vulcan electrocatalyst, enabling the electrocatalytic layer to be thinner and thus lowering the mass transport resistance for the ORR in proton exchange membrane fuel cells (PEMFCs). These 40% Pt 3 Co/C nanocatalysts exhibited superior kinetics toward the ORR, relative to a 20% Pt 3 Co/C catalyst, and only showed a slight degradation in the half-wave potential and electrochemical surface area after a 4000-cycle stability test. The high activity and stability are attributed to a stable intermetallic Pt3Co core with a Pt shell two to three atomic layers thick, as well as to its good dispersion on the support. This seed-mediated growth approach and postannealing treatment provide a new strategy to ensure single-phase formation and uniform particle size distribution for other high-mass-loading binary intermetallic/alloy electrocatalyst systems and can contribute to the practical commercialization of PEMFCs, especially in high-current-density applications, such as automotive

36 MATERIALS SCIENCE↗
DOE OSTI2024

Colloidal Stability of PFSA-Ionomer Dispersions Part II: Determination of Suspension pH Using Single-Ion Potential Energies

Perfluorosulfonic acid (PFSA) ionomers serve a vital role in the performance and stability of fuel-cell catalyst layers. These properties, in turn, depend on the colloidal processing of precursor inks. Here, to understand the colloidal structure of fuel-cell catalyst layers, we explore the aggregation of PFSA ionomers dissolved in water/alcohol solutions and relate the predicted aggregation to experimental measurements of solution pH. Not all side chains contribute to measured pH because of burying inside particle aggregates. To account for the measured degree of dissociation, a new description is developed for how PFSA aggregates interact with each other. The developed single-counterion electrostatic repulsive pair potential from Part I is incorporated into the Smoluchowski collision-based kinetics of interacting aggregates with buried side chains. We demonstrate that the surrounding solvent mixture affects the degree of aggregation as well as the pH of the system primarily through the solution dielectric permittivity, which drives the strength of the interparticle repulsive energies. Successful pH prediction of Nafion ionomer dispersions in water/n-propanol solutions validates the numerical calculations. Nafion-dispersion pH measurements serve as a surrogate for Nafion particle-size distributions. The model and framework can be leveraged to explore different ink formulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Individually Dispersed Gold Nanoshell-Bearing Cellulose Nanocrystals with Tailorable Plasmon Resonance

Cellulose nanocrystals (CNCs) can be attractive templates for the generation of functional inorganic/organic nanoparticles, given their fine sizes, aspect ratios, and sustainable worldwide availability in abundant quantities. Here we present for the first time a scalable, surfactant-free, tailorable wet chemical process for converting commercially-available CNCs into individual aspected gold nanoshell-bearing particles with tunable surface plasmon resonance bands. Using a rational cellulose functionalization approach, stable suspensions of positively-charged CNCs have been generated. Continuous, conductive, nanocrystalline gold coatings were then applied to the individual, electrostatically-stabilized CNCs via decoration with 1-3 nm diameter gold particles followed by electroless gold deposition. Optical analyses indicated that these core-shell nanoparticles exhibited two surface plasmon absorbance bands, with one located in the visible range (near 550 nm) and the other at near infrared wavelengths. Here, the near IR band possessed a peak maximum wavelength that could be tuned over a wide range (1000-1300 nm) by adjusting the gold coating thickness. The bandwidth and wavelength of the peak maximum of the near IR band were also sensitive to the particle size distribution and could be further refined by fractionation using viscosity gradient centrifugation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nitrogen-Doped PtNi Catalysts on Polybenzimidazole-Functionalized Carbon Support for the Oxygen Reduction Reaction in Polymer Electrolyte Membrane Fuel Cells

PtM (M = 3d transition metals) alloys are known as the promising oxygen reduction reaction catalysts and have been considered as the replacement of pure Pt catalysts for the commercialization of proton exchange membrane fuel cells. Although great progress has been made in the past three decades, the performance and durability of PtM catalysts still face stringent challenges from practical applications. Functionalization of a catalyst carbon support with nitrogen-contained groups can add charges onto its surface, which can be utilized to build a more complete ionomer/catalyst interface, to reduce the catalyst particle size, and to improve particle size distribution. Nitriding of PtNi catalysts can effectively improve the catalyst activity and stability by the modification of lattice strain. Hereby, we propose a synergistic approach of combining polybenzimidazole-grafted Vulcan XC72 carbon as the catalyst carbon support and the nitriding of PtNi to develop PtNiN/XC72-polybenzimidazole catalysts. Such PtNiN/XC72-PBI catalysts exhibit the excellent performance of fuel cell membrane electrode assembly (i.e., mass activity, 440 mA mgPt –1 ; electrochemical surface area, 51 m 2 gPt –1 ; and rated power density, 836 mW cm –2 ) as well as promising catalyst stability. The developed PtNiN/XC72-PBI meets the US DOE 2020 targets of mass activity for the fuel cell catalysts. This work provides a novel approach and a promising pathway on the development of the catalyst using such a synergistic approach-modification of the catalyst structure by nitrogen doping and functionalization of carbon support by polybenzimidazole for both high performance and high durability.

25 ENERGY STORAGE↗
DOE OSTI2018

Predicting Nanoparticle Suspension Viscoelasticity for Multimaterial 3D Printing of Silica–Titania Glass

A lack of predictive methodology is frequently a major bottleneck in materials development for additive manufacturing. Hence, exploration of new printable materials often relies on the serendipity of trial and error approaches, which is time-consuming, labor-intensive, and costly. In this paper, we present an approach to overcome these issues by quantifying and controlling the viscoelasticity of inks for multimaterial 3D printing of silica–titania glass using direct ink writing (DIW). We formulate simple silica and silica–titania inks from a suspension of fumed silica nanoparticles in an organic solvent with a dissolved molecular titania precursor. We use a small set of experimental rheological data and estimates of interaction potentials from colloidal theory to develop a predictive tool that allows us to design and obtain compatible inks that are matched both in desired rheological properties (viscosity profiles and elastic modulus) as well as solids loading. The model incorporates silica particle volume fraction, particle size, particle size distribution, and titania precursor concentration, and captures the effects of all formulation parameters on the measured viscoelasticity in a single curve. We validate the ink formulations predicted by the model and find that the materials can be very well matched in rheological properties as desired for 3D printing. Using the DIW and heat treatment methods we have reported previously, we use these inks to print and process a fully transparent glass with spatial change in dopant composition and refractive index. Finally, we believe that this approach can be extended to other colloidal systems and allow predictive ink formulation design for desired printability in direct ink write manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Observationally Constrained Modeling of the Reactive Uptake of Isoprene-Derived Epoxydiols under Elevated Relative Humidity and Varying Acidity of Seed Aerosol Conditions

Isoprene is the non-methane volatile organic compound (VOC) emitted in largest amounts to the atmosphere, and it is a significant source of secondary organic aerosol (SOA) mass. The uptake of isoprene oxidation products followed by multiphase chemistry in fine particles is the key pathway to form isoprene epoxydiol-derived SOA (IEPOX-SOA). However, many parameters that relate to diffusion and reaction of IEPOX in the particle phase remain uncertain, since reaction kinetics previously measured in bulk aqueous phase solutions might be different from atmospheric aerosols. Here, we use simultaneous environmental chamber measurements of multiple parameters governing IEPOX-SOA formation at timescales of ~hours: particle size distribution, composition, and volatility of IEPOX-SOA to constrain the key parameters governing IE-POX-SOA formation under humid (i.e., 50% relative humidity, RH) and varying seed aerosol acidity conditions. Reducing the 2-methyltetrol (tetrol) reaction rate constants by a factor of 4 brings the model predictions in agreement with the IEPOX-SOA measurements with acidified ammonium bisulfate seed aerosols. For less acidic ammonium sulfate aerosols both the organo-sulfate (OS) and tetrol reaction rate constants need to be reduced to bring model predictions closer to chamber observations. Using the measured non-volatile content of IEPOX-SOA we constrain the oligomerization timescale of 2-methyltetrols. We find that the oligomerization timescale is 4 hours with acidified seed aerosols, but a much longer time scale of 24 hours is needed for non-acidified seed aerosols, indicating that the aerosol acidity greatly affects the oligomerization rate of tetrols. Here we show that the actual kinetics of IEPOX-SOA formation rate on aerosol seeds consisting of both ammonium bisulfate and ammonium sulfate are a factor of 4~5 slower under 50-60% RH conditions compared to their application in previous models, which were based on bulk aqueous solution measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Insights into the Structure of Ultrasmall Fluorescent Core–Shell Silica Nanoparticles

Ultrasmall fluorescent core–shell nanoparticles (NPs) with a silica core and poly(ethylene glycol) ligand shell are the earliest example of hybrid NPs that have received U.S. investigational new drug FDA approval. They are among only a few inorganic NPs translated to safety, diagnostic, and therapeutic human clinical trials. Despite these achievements, little is known about the exact structure of their 3–4 nm sized silica cores. We report the surprising discovery of a well-defined pentagonal bipyramidal core structure preferentially formed in the aqueous synthesis built from seven primary silica NPs. A combination of reverse-phase high-performance liquid chromatography, cryogenic transmission electron microscopy, and coarse-grained simulations provides fundamental insights into this magic-size cluster formation and its unusual stability. Here, results rationalize the successful NP synthesis scale-up from 1 mL to 50 L, provide clues to the recent discovery of their self-therapeutic properties in oncology via ferroptosis, an iron-dependent cell death mechanism, and promise improved control of particle size distribution via chromatographic separations.

cluster chemistry↗
DOE OSTI2018

High Performance Cathode Recovery from Different Electric Vehicle Recycling Streams

For environmental and sustainability reasons, spent Li-ion batteries must be recovered and recycled so that the full promise of an electrified future is realized. Li-ion battery recycling streams pose a serious challenge to all existing recycling technologies due to their unknown and diverse chemistry. In this work, four representative recycling streams were used to demonstrate the flexibility of the recycling process developed at Worcester Polytechnic Institute (WPI) to accommodate a variable feed and generate consistent quality cathode material, LiNi 1/3 Mn 1/3 Co 1/3 O 2 (NMC111). Ni 1/3 Mn 1/3 CO 1/3( OH) 2 precursors derived from four recycling streams were produced by a hydroxide co-precipitation method in a continuous stirred tank reactor. It took two days for the co-precipitation reaction to reach steady state. A possible evolution of the precursor particles up to the steady state was proposed. Both the precursors and cathodes from these four different recycling streams exhibit similar morphology, particle size distribution, and tap density. Moreover, these recovered cathode materials display similar electrochemical properties. Surprisingly these recovered NMC111s have better rate capability than a commercial NMC111 prepared from virgin materials. The different chemical compositions of the incoming recycling streams were shown to have little observed effect on the recovered precursor and resultant cathode material generated by the WPI-developed recycling process with advantages including no sorting, low temperature, and high quality recovered battery materials. Therefore, the WPI-developed process applies to different spent Li-ion battery waste streams and is therefore general.

25 ENERGY STORAGE↗
DOE OSTI2018

Kinetics and Rheological Behavior of Higher Solid (Solids >20%) Enzymatic Hydrolysis Reactions Using Dilute Acid Pretreated, Deacetylation and Disk Refined, and Deacetylation and Mechanical Refined (DMR) Corn Stover Slurries

Many potential biochemical pathways producing advanced hydrocarbon fuels from renewable lignocellulosic biomass require hydrolysates with high sugar concentrations and low toxicity, enabling flexible fermentation strategies, such as fed-batch fermentations capable of producing high product titers and production rates during fermentation. High sugar concentrations also increase the osmotic pressure in the hydrolysates, thus helping to decrease contamination issues. We have shown the production of high sugar concentrations directly from biomass without the need for energy/capital intensive concentration, conditioning, and/or purification steps. In our previous work, we successfully demonstrated high biomass-derived sugar concentrations (over 230 g/L fermentable sugars) in enzymatic hydrolysis from high solid (>20 wt % insoluble solids) digestions of dilute alkali deacetylated and mechanically refined (DMR) corn stover slurries. The goal of this work was to understand the effects of initial solid loadings on differently pretreated corn stover substrates on the rheological property changes of enzymatic-hydrolyzed slurries as well as the rates and yields of the enzymatic hydrolysis reactions. We performed high-solid enzymatic hydrolysis using deacetylated and disk refined (DDR), DMR, and dilute acid pretreated (DAP) corn stover substrates at four different initial total solid loadings, 17, 22, 27, and 32%. Slurry samples were collected at regular intervals for measurements of monomeric and oligomeric sugar concentrations (glucose and xylose), particle size distributions, viscosities, and yield stresses. We produced over 270 g/L of fermentable, monomeric sugars (157 g/L of glucose and 114 g/L of xylose) at 32 wt % total insoluble solid during enzymatic hydrolysis of the DMR substrates. The pumpabilities of the digested, high-solid enzymatic hydrolysates were shown to be comparable to other commercially relevant slurry streams, such as honey, peanut butter, and ketchup from the food industry. The conversion and rheological results indicate that high-solid enzymatic hydrolysis (~33 wt %) of DMR substrates is a promising and scalable technology for producing high sugar concentration slurries from lignocellulosic biomass.

09 BIOMASS FUELS↗
DOE OSTI2019

The Microphysics of Stratiform Precipitation During OLYMPEX: Compatibility Between Triple‐Frequency Radar and Airborne In Situ Observations

Abstract The link between stratiform precipitation microphysics and multifrequency radar observables is thoroughly investigated by exploiting simultaneous airborne radar and in situ observations collected from two aircraft during the OLYMPEX/RADEX (Olympic Mountain Experiment/Radar Definition Experiment 2015) field campaign. Above the melting level, in situ images and triple‐frequency radar signatures both indicate the presence of moderately rimed aggregates. Various mass‐size relationships of ice particles and snow scattering databases are used to compute the radar reflectivity from the in situ particle size distribution. At Ku and Ka band, the best agreement with radar observations is found when using the self‐similar Rayleigh‐Gans approximation for moderately rimed aggregates. At W band, a direct comparison is challenging because of the non‐Rayleigh effects and of the probable attenuation due to ice aggregates and supercooled liquid water between the two aircraft. A variational method enables the retrieval of the full precipitation profile above and below the melting layer, by combining the observations from the three radars. Even with three radar frequencies, the retrieval of rain properties is challenging over land, where the integrated attenuation is not available. Otherwise, retrieved mean volume diameters and water contents of both solid and liquid precipitation are in agreement with in situ observations and indicate local changes of the degree of riming of ice aggregates, on the scale of 5 km. Finally, retrieval results are analyzed to explore the validity of using continuity constraints on the water mass flux and diameter within the melting layer in order to improve retrievals of ice properties.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Blowing Snow at McMurdo Station, Antarctica During the AWARE Field Campaign: Surface and Ceilometer Observations

Blowing snow (BLSN) is an impactful process in cold climates, affecting regional thermodynamics, radiation properties, and the surface mass balance of snow. Though it has significant climatic impacts, the process is still poorly understood and not widely included in weather and climate models. In 2016, the AWARE Field Campaign saw the deployment of a large suite of in situ and remote sensing instruments to McMurdo Station, Antarctica allowing for investigation of BLSN. A ceilometer–based BLSN detection algorithm used elsewhere in Antarctica is applied to data from AWARE, yielding a BLSN frequency of 14.1% compared to 8.2% as detected by human observers. To increase confidence in detections, the algorithm is updated to have shorter temporal averaging and to include a variety of meteorological thresholds to limit false detections due to fog. Efforts to incorporate a laser disdrometer into the algorithm were unsuccessful. An unphysical dependence of particle size distributions on wind speed is found suggesting observations are problematic at wind speeds greater than 10 m s –1 . The revised algorithm detected a BLSN frequency of 7.4%, increasing agreement with human observations and confidence that the process is actively occurring at the observation site. Furthermore, these observations are put into context of a climatology of human observations of BLSN at McMurdo station from 2002–2018. An annual average of 8.0%–14.0% is estimated, with a total annual range of 3.4%–21.3%. Regardless of whether BLSN is observed by humans or instrument, the majority of cases at this location are associated with ongoing precipitation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Estimation of Sea Spray Aerosol Surface Area Over the Southern Ocean Using Scattering Measurements

This study focuses on methods to estimate dry marine aerosol surface area (SA) from bulk optical measurements. Aerosol SA is used in many models' ice nucleating particle (INP) parameterizations, as well as influencing particle light scattering, hygroscopic growth, and reactivity, but direct observations are scarce in the Southern Ocean (SO). Two campaigns jointly conducted in austral summer 2018 provided co-located measurements of aerosol SA from particle size distributions and lidar to evaluate SA estimation methods in this region. Mie theory calculations based on measured size distributions were used to test a proposed approximation for dry aerosol SA, which relies on estimating effective scattering efficiency (Q) as a function of Ångström exponent (å). For distributions with dry å < 1, Q = 2 was found to be a good approximation within ±50%, but for distributions with dry å > 1, an assumption of Q = 3 as in some prior studies underestimates dry aerosol SA by a factor of 2 or more. We propose a new relationship between dry å and Q, which can be used for –0.2 < å < 2, and suggest å = 0.8 as the cutoff between primary and secondary marine aerosol-dominated distributions. Application of a published methodology to retrieve dry marine aerosol SA from lidar extinction profiles overestimated aerosol SA by a factor of 3–5 during these campaigns. Using Microtops aerosol optical thickness measurements, we derive alternative lidar conversion parameters from our observations, applicable to marine aerosol over the SO.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Arctic Cloud‐Base Ice Precipitation Properties Retrieved Using Bayesian Inference

Abstract Cloud‐climate feedbacks are still the greatest source of uncertainty in current climate projections. Arctic clouds, which are predominantly stratiform and supercooled, often long‐lived, and nearly continuously precipitate ice particles, contribute roughly 10% of the uncertainty attributed to the global cloud feedback. This Arctic cloud uncertainty is driven by incomplete observational and theoretical knowledge required to estimate and explain the state and active processes occurring in those clouds. A focus on ice precipitation properties at Arctic cloud base rather than the surface deconfounds the product of cloud condensate sink processes from the influence of the atmospheric thermodynamic state below cloud base, rendering cloud‐base properties a more appealing target for inference and evaluation of model simulations. Here I describe an inverse model for the estimation of cloud base ice precipitation properties over Utqiagvik, North Slope of Alaska, using the synthesis of ground‐based radar and lidar measurements. By leveraging a Markov Chain Monte Carlo algorithm as the core of the inverse model, a wide range of particle size distributions are sampled, and different combinations of ice habit models are examined, both of which are typically fixed in other retrieval methods. Results show intriguing links between different cloud base thermodynamic and ice precipitation properties. Apparent ice number concentration enhancements at temperatures of −5 and −15°C suggest possible secondary ice production (SIP). The analysis alludes to an overestimation of SIP occurrence and intensity, especially in studies relying only on radar or lidar measurements. Finally, reflectivity‐dependent ice precipitation rate and ice water content parameterizations are presented.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Preserving Tracer Correlations in Moment-Based Atmospheric Transport Models

A linear non-diffusive algorithm for advective transport is developed that greatly improves the detail at which aerosols and clouds can be represented in atmospheric models. Linear advection schemes preserve tracer correlations but the most basic linear scheme is rarely used by atmospheric modelers on account of its excessive numerical diffusion. Higher-order schemes are in widespread use, but these present new problems as nonlinear adjustments are required to avoid occurrences of negative concentrations, spurious oscillations, and other non-physical effects. Generally successful at reducing numerical diffusion during the advection of individual tracers, for example, particle number or mass, the higher-order schemes fail to preserve even the simplest of correlations between interrelated tracers. As a result, important attributes of aerosol and cloud populations including radial moments of particle size distributions, molecular precursors related through chemical equilibria, aerosol mixing state, and distribution of cloud phase are poorly represented. We introduce a new transport scheme, minVAR, that is both non-diffusive and preservative of tracer correlations, thereby combining the best features of the basic and higher-order schemes while enabling new features such as the tracking of sub-grid information at arbitrarily fine scales with high computational efficiency.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Global quantification of the dispersion effect with POLDER satellite data

Increased aerosols can modify the shape of the cloud Particle Size Distribution (PSD), thereby influencing the radiative properties of clouds, known as the Dispersion Effect (DE). However, a global, observation-based quantification of its impact on Aerosol-Cloud Interactions (ACI) is lacking, leading to DE being typically ignored in satellite-based estimates of ACI forcing. Here we propose a physics-based method that combines polarimetric satellite data on cloud PSD to achieve global observational quantification of DE’s impact on ACI in liquid-phase stratiform clouds. Globally, DE offsets ACI changes induced by droplet number concentration variation and liquid water path adjustment by 7% and −1.4%, respectively. Furthermore, a parameterization based on the global dataset of PSD shape parameters is developed to improve DE estimation in large-scale models. Both the quantification and parameterization enhance our understanding of DE and facilitate the inclusion of this non-negligible impact of DE on ACI in estimating aerosol climate forcing.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Phase-field model of precipitation processes with coherency loss

A phase-field model is proposed to simulate coherency loss coupled with microstructure evolution. A special field variable is employed to describe the degree of coherency loss of each particle and its evolution is governed by a Ginzburg-Landau type kinetic equation. For the sake of computational efficiency, a flood-fill algorithm is introduced that can drastically reduce the required number of field variables, which allows the model to efficiently simulate a large number of particles sufficient for characterizing their statistical features during Ostwald ripening. The model can incorporate size dependence of coherency loss, metastability of coherent particles, and effectively incorporate the underlying mechanisms of coherency loss by introducing a so-called differential energy criterion. The model is applied to simulate coarsening of Al 3 Sc precipitates in aluminum alloy and comprehensively compared with experiments. Our results clearly show how the particle size distribution is changed during coherency loss and affects the coarsening rate.

36 MATERIALS SCIENCE↗