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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
NASA NTRS2011

Numerical Simulations of Single and Multiple Scattering by Fractal Ice Clusters

We consider the scattering model in the form of a vertically and horizontally homogeneous particulate slab of an arbitrary optical thickness composed of widely separated fractal aggregates built of small spherical ice monomers. The aggregates are generated by applying three different approaches, including simulated cluster-cluster aggregation (CCA) and diffusion-limited aggregation (DLA) procedures. Having in mind radar remote-sensing applications, we report and analyze the results of computations of the backscattering circular polarization ratio obtained using efficient superposition T-matrix and vector radiative-transfer codes. The computations have been performed at a wavelength of 12.6 cm for fractal aggregates with the following characteristics: monomer refractive index m=1.78+i0.003, monomer radius r=1 cm, monomer packing density p=0.2, overall aggregate radii R in the range 4<=R<=10 cm and fractal dimensions D(sub f) 2.5 and 3. We show that for aggregates generated with simulated CCA and DLA procedures, the respective values of the backscattering circular polarization ratio differ weakly for D(sub f) 2.5, but the differences can increase somewhat for D(sub f)3, especially in case of an optically semi-infinite medium. For aggregates with a spheroidal overall shape, the dependence of the circular polarization ratio on the cluster morphology can be quite significant and increases with increasing the aspect ratio of the circumscribing spheroid.

Dlugach, Janna M.↗
NASA NTRS2013

SNPP VIIRS Spectral Bands Co-Registration and Spatial Response Characterization

The Visible Infrared Imager Radiometer Suite (VIIRS) instrument onboard the Suomi National Polar‐orbiting Partnership (SNPP) satellite was launched on 28 October 2011. The VIIRS has 5 imagery spectral bands (I-bands), 16 moderate resolution spectral bands (M-bands) and a panchromatic day/night band (DNB). Performance of the VIIRS spatial response and band-to-band co-registration (BBR) was measured through intensive pre-launch tests. These measurements were made in the non-aggregated zones near the start (or end) of scan for the I-bands and M-bands and for a limited number of aggregation modes for the DNB in order to test requirement compliance. This paper presents results based on a recently re-processed pre-launch test data. Sensor (detector) spatial impulse responses in the scan direction are parameterized in terms of ground dynamic field of view (GDFOV), horizontal spatial resolution (HSR), modulation transfer function (MTF), ensquared energy (EE) and integrated out-of-pixel (IOOP) spatial response. Results are presented for the non-aggregation, 2-sample and 3-sample aggregation zones for the I-bands and M-bands, and for a limited number of aggregation modes for the DNB. On-orbit GDFOVs measured for the 5 I-bands in the scan direction using a straight bridge are also presented. Band-to-band co-registration (BBR) is quantified using the prelaunch measured band-to-band offsets. These offsets may be expressed as fractions of horizontal sampling intervals (HSIs), detector spatial response parameters GDFOV or HSR. BBR bases on HSIs in the non-aggregation, 2-sample and 3-sample aggregation zones are presented. BBR matrices based on scan direction GDFOV and HSR are compared to the BBR matrix based on HSI in the non-aggregation zone. We demonstrate that BBR based on GDFOV is a better representation of footprint overlap and so this definition should be used in BBR requirement specifications. We propose that HSR not be used as the primary image quality indicator, since we show that it is neither an adequate representation of the size of sensor spatial response nor an adequate measure of imaging quality.

Suomi NPP VIIRS↗
NASA NTRS2022

Optical properties of morphologically complex black carbon aerosols: Effects of coatings

Optical properties are computed for fractal-like aggregate black carbon (BC) aerosols coated with different substances. Two models are used for these aerosols: (i) the coated aggregate model (model I), where coating is added to the voids and surroundings of BC fractal-like aggregates; and (ii) the closed-cell aggregate model (model II), where coating is added concentrically to each monomer of BC fractal-like aggregates. Our results favor choosing the coated aggregate model (model I) to simulate scattering and absorption by coated BC aerosols because this model is morphologically more realistic, and because this model yields mass absorption cross section (MAC) and backscattering linear depolarization ratio (LDR) values that are consistent with field measurements. Moreover the corresponding computed degree of linear polarization (DoLP) and LDR values are very sensitive to changes in the coating volume fraction (fvol) and the coating refractive index (m). With the same absorbing BC core, the MAC value increases steadily with increasing fvol and m values. For example, using a density of 1.8 g/cm 3 and BC refractive index 1.95 + i0.79, the calculated MAC values for uncoated BC aggregates range from 6.2 to 6.8 m 2 /g at 0.55 µm. When coating material is applied to the BC aggregates, the calculated MAC values for model I particles increase to between 9.8 and 13.2 m 2 /g (depending on m) when fvol = 87.5%. The backscattering LDR values also tend to increase with the increasing m values for the shapes and sizes considered in our study. For model I particles, the backscattering LDR values span a wide range of 4.2–27.8% at a wavelength of 0.35 µm at fvol = 87.5% when m increases from 1.33 to 1.55. Our results are relevant to analyses of polarimetric and lidar observations of smoke particles, especially when these particles undergo hygroscopic growth.

Black carbon aerosols↗
DOE OSTI2024

An ion specific continuum model on ionic surfactant's binary phase diagram in aqueous solution

Here, a continuum aggregation model is proposed to account for specific ion effects, enabling accurate phase diagrams calculations for the micellar, cylindrical and lamellar aggregates of sodium/potassium carboxylate surfactants in aqueous solution across a range of temperatures. Three groups of concentrations at distinctive temperatures are fitted to build empirical temperature dependence given the limited availability of relevant experimental measurements. The specific ion effects are manifested in the aggregates' surface tension as well as in the distributions of counter-ions' concentrations in the vicinity of the aggregates. The aggregates' geometric sizes are well-reproduced. The differential evolution algorithm is applied to address boundary conditions of the electrostatic potential, aggregate size optimization as well as the equilibrium of monomers transferring between the aggregate and aqueous region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

In-Use Interfacial Stability of Monoclonal Antibody Formulations Diluted in Saline i.v. Bags

The use of monoclonal antibodies (mAbs) for the treatment of a variety of diseases is rapidly growing each year. Many mAbs are administered intravenously using i.v. bags containing 0.9% NaCl (normal saline). We studied the aggregation propensity of these antibody solutions in saline and compared it with a low ionic strength formulation buffer. Furthermore, the mAb studied in this work is prone to aggregate, and is known to form a viscoelastic network at the air-solution interface. We observed that this interfacial elasticity increased when formulated in saline. In the bulk, the mAbs exhibited a tendency to self-associate that was higher in saline. We also studied the aggregation of the mAbs in the presence of polysorbate-20, typically added to formulations to mitigate interfacial aggregation. We observed that with surfactants, the presence of salt in the buffer led to a greater mAb adsorption at the interface and resulted in the formation of more particulate aggregates. Our results show that the addition of salt to the buffer led to differences in the interfacial aggregation in mAb formulations, showing that stress studies used to screen for mAb aggregation intended for i.v. administration should be performed in conditions representative of their intended route of administration.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Electric Vehicles Charging Time Constrained Deliverable Provision of Secondary Frequency Regulation

Aggregation of electric vehicles (EVs) is a promising technique for providing secondary frequency regulation (SFR) in highly renewable energy-penetrated power systems. Equipped with energy storage devices, EV aggregation can provide reliable SFR. However, the main challenge is to guarantee reliable intra-interval SFR capacities and inter-interval delivery following the automatic generation control (AGC) signal. Furthermore, aggregated EV SFR provision will be further complicated by the EV charging time anxiety because SFR provision might extend EV's charging time. This paper proposes a deliverable EV SFR provision with a charging-time-constrained control strategy. First, a charging-time-constrained EV aggregation is proposed to address the uncertainty of EV capacity based on the state-space model considering the charging-time restriction of EV owners. Second, a real-time economic dispatch and time domain simulation (RTED-TDS) cosimulation framework is proposed to verify financial results and the dynamic performance of the EV SFR provision. Last, the proposed charging time-constrained EV aggregation is validated on the IEEE 39-bus system. In conclusion, the results demonstrate that with charging time-constrained EV aggregation, the dynamic performance of the system can be improved with a marginal increase in total cost. More importantly, the charging time constraint can be respected in the proposed SFR provision of the EV aggregation.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Austin Sustainable and Holistic Integration of Energy Storage and Solar PV [Austin SHINES]. Final Report, Version 2

The Austin SHINES project and solution is a software management platform, for an electric grid with a high penetration of dispersed photovoltaic (PV) solar generation sites, which maintains the traditional power quality and reliability associated with grid service. This project developed and deployed the platform as a Distributed Energy Resource Management System (DERMS), engaging multiple advanced controls, to evaluate operation and optimization of a fleet of diverse DER assets, installed at several locations among Austin Energy’s customers and distribution system. The project also produced a methodology to create a replicable DERMS template, adaptable to other regions and market structures. Last, Austin SHINES aimed to demonstrate the solution’s methodology would enable the DER grid ecosystem to serve load at a technical cost (System Levelized Cost of Electricity, or System LCOE) of less than the U.S. Department of Energy SHINES program metric of $0.14/kWh, in a defined boundary, while enabling a high penetration of distributed PV. Research was categorized in 6 reports (Final Deliverables = FD) listed below, with titles and descriptions indicating which area of understanding was investigated: FD-1: System Levelized Cost of Electricity (System LCOE) Methodology The creation and use of the System LCOE to Serve Load metric that encompasses the holistic, system-level costs and benefits of all resources, and enables them to be evaluated based on their ability to support an efficient and low-cost integrated grid ecosystem. FD-2: Software Platform Product Description The creation of new DER control methodologies deployable within a utility-grade software platform that enable DER's to maximize their benefit within a grid, that is capable of serving load enabling a high penetration of distributed PV generation. FD-3: Optimal Design Methodology Optimal design methodologies for individual DER installations that enable utilities to determine the optimal combinations and sizing for individual DER sites. FD-4: Austin SHINES Ownership and Operation Models for DER System Performance A comparison of multiple DER aggregation and ownership methodologies including direct utility control, third-party aggregator, and autonomous. FD-5: Economic Modeling & Optimization A comparison of multiple DER technology mixes and configurations within the distribution system, providing insight into an optimal blend of technologies that best enable the distribution system to serve load at the lowest cost at high penetrations of solar. FD-6: Fielded Assets Deployed DER assets within the Austin Energy SHINES circuits. Austin SHINES provided an opening for state-of-the-art technology products to be deployed, providing a rich opportunity for improving how each of the products perform as stand-alone products, and in concert with other complementary products. The Austin SHINES project comprised of two key metrics for System LCOE: SystemLCOE_SHINES<$0.14/kWh Modeled ΔSystemLCOE_SHINES/ΔSystemLCOE_Base≥20% at same solar penetration The System LCOE calculation uses the costs of the utility-owned infrastructure as it exists today, the cost of the DERs that exist in the system today, and the cost of the purchase of energy from ERCOT wholesale markets over the course of the calendar year. All costs are on an annualized basis. The capital and operating costs are derived from the rate case, which produces a yearly cost. The net cost of energy and services imported to the system is integrated over the test year, as is the load served and solar penetration. The first metric was easily achieved by every scenario considered. The goal was set when the Department of Energy’s SHINES Funding Opportunity Announcement was written in 2015 and was a more difficult target at the time. Due mostly to rapidly declining costs for DERs and the significant decrease in the Electric Reliability Council of Texas (ERCOT) energy market prices, which results in lower net cost of energy purchases, the System LCOE is well below this target for all scenarios considered. A fleet of DERs can assume different mixtures, each of which serves the load at a different LCOE. The optimal mixture of DERs serves load at the smallest System LCOE. The second metric (hereinafter %delta metric) asks that the holistic DERMS controls reduce the incremental cost above the baseline of going to a high solar penetration future by at least 20% as compared to the case of a DER deployment with no sophisticated controls (autonomous). Many comparison sets were created throughout this project. Physical technology was installed for informing utility engineering and testing several types of operational control schemes, through the DERMS. The types of operational control which were compared for valuation of the System LCOE Metric were: Holistic control = using the full suite of the DERMS platform to decide and optimize how/why the systems operate depending on weather, market, and reliability signal input. Autonomous control = a local mode at the asset site, wherein a schedule operates the asset, with visibility into performance only No control = the baseline for comparing value against the other two types of control The types of ownership control included: Direct Utility control = the utility dispatches a signal to each asset Third-Party Aggregator = a third party aggregates a fleet of assets and the utility dispatches one signal for all Autonomous = a local mode is set for operation at the asset site, wherein a schedule operates the asset, with visibility into performance only The types of control methodologies deployable within a utility-grade software platform included: Utility Peak Load Reduction = Lower transmission cost obligation Day-Ahead Energy Arbitrage = Realize economic value through price differential Real-Time Price Dispatch = Realize economic value from real-time price spikes Voltage support = Reduce losses and increase solar generation Distribution Congestion Management = Increase local grid reliability Demand Charge Reduction = Lower customer bills and realize system benefit The fielded assets deployed for the project were: Utility Scale Kingsbery Energy Storage System: 1.5 MW / 3 MWh Li-Ion battery storage Mueller Energy Storage System: 1.75 MW / 3.2 MWh Li-Ion battery storage, 7 Energy Storage Units (250 kW each) La Loma Community Solar: 2.6 MW Commercial Scale Aggregated storage installations at 3 sites, with existing solar (300+ kW): One 18 kW / 36 kWh Li-Ion battery storage Two 72 kW / 144 kWh Li-Ion battery storage Residential Scale Aggregated storage installations: -Six stationary battery storage systems (10 kWh each) at homes with existing solar -One Electric Vehicle installed as Vehicle-to-Grid (V2G) Utility-Controlled Solar via Smart Inverters at 12 homes Autonomously-Controlled Smart Inverters at 6 homes Over the course of the project, Austin SHINES undertook installing more than 3 MW of distributed battery energy storage, smart PV inverters, a DER control platform, and other enabling technologies utilizing customer and utility locations and aggregation models. All of these resources were to be integrated and optimized at the utility level. DER assets and control methodologies were designed to achieve a credible pathway to a System LCOE for energy delivered to load of $0.14//kWh or less by 2020, while maximizing distributed solar generation and maintaining acceptable standards of power quality. The project also established a template for other regions to follow, to maximize the adoption of distributed solar PV in support of an economic and efficient grid. In total, the Austin SHINES project added value to the DER subject area in each layer of integration. From utility, to commercial to residential scales, the sheer hierarchy of communication and coordination was a significant accomplishment in addition to learnings from what these communications revealed was unique to each. Economically, the most effective method demonstrated was the criticality of planning phases. Contingencies and multiple projection scenarios helped guide the project to deploy optimal design as close as feasible, in real world conditions. The project and reports will serve public benefit by outlining specific areas of DER strategy and installation where many stakeholders and needs can be addressed with improved efficiency. Overall, communities and utilities should use the results to guide the increasing options available for powering the grid with DER, renewables, and carbon considerate energy.

14 SOLAR ENERGY↗
DOE OSTI2023

Vertical Resolution Impacts Explicit Simulation of Deep Convection

Abstract The aggregation of tropical convection greatly influences the mean‐state of the atmosphere, altering humidity distributions, total atmospheric radiative cooling, and cloud amounts. Although studies have demonstrated the sensitivity of convective aggregation to horizontal resolution and domain size, few studies have explored the impact of vertical resolution on convective aggregation. Here, we investigate the impact of vertical resolution on simulations of deep convection and convective aggregation using the System for Atmospheric Modeling convection resolving model. We analyze simulations of tropical radiative‐convective equilibrium with varying vertical levels (32, 64, 128, and 256) across small (100 km), medium (700 km) and large (1,500 km) domains. We demonstrate that relative humidity and cloud fraction decrease with increasing vertical resolution as a result of reduced turbulent mixing. Vertical resolution also influences the occurrence of, onset time, and equilibrium intensity of aggregated convection, and also appears to affect the sensitivity of convective aggregation to domain size. Understanding how simulated convection aggregates, as well as its simulated sensitivity to model formulation, is critical for making and interpreting future predictions of global climate change.

Meteorology & Atmospheric Sciences↗
DOE OSTI2022

Consolidated Hydropower Data Repository: Value and Opportunities

Hydropower is one of several types of generating assets that provides energy, capacity, and services to electric power systems. It does so under rubrics and objectives—market driven and regulated, internal and external to asset and fleet owners—that address reliability, cost, price, and, increasingly, flexibility of output. The aggregation of data from multiple hydropower units can provide insights into asset operations and maintenance practices and needs and assist in meeting hydropower objectives. This paper examines the concept and potential benefits of aggregating hydropower asset data—primarily supervisory control and data acquisition (SCADA) information—with examples of insights developed from data aggregated by the Hydropower Research Institute (HRI). Data aggregation as discussed herein, and as implemented by the HRI, extends beyond multiple units in a powerhouse and beyond multiple hydropower facilities in an electric utility fleet or river system. Examples of research and analytics from such aggregated datasets range from unit load dependency analyses to modeling sensor measurements to detect and diagnose anomalies in assets. These examples showed the benefits of utilizing the entire dataset for insights into how the sensor layout of a single unit or set of units compares to the hydropower industry overall. Such insights include whether additional sensors are needed to complete analyses or to make decisions. In addition, utilizing multiple sensors of the same kind within a unit can provide an indication of possible current or upcoming problems with equipment. Although other analyses are possible, their use requires the development of complex models and, potentially, access to types of data that are currently not included with the example dataset used in this study. However, the examples studied herein confirmed the value of data aggregation in the fleet and unit contexts, and the value extends beyond multiple units in a powerhouse and beyond multiple hydropower facilities in an electric utility fleet or river system. The assessments also provided insights into potential extensions to the data aggregation concept that could further add to their value to the hydropower community, and these are included in this document as a set of recommendations.

13 HYDRO ENERGY↗
NASA NTRS2005

Chemical colloids versus biological colloids: a comparative study for the elucidation of the mechanism of protein fiber formation

Fiber formation from murine serum amyloid A1 (SAA) was compared to the linear aggregation and fiber formation of colloidal gold particles. Here we report the similarities of these processes. Upon incubation with acetic acid, SAA misfolds and adopts a new conformation, which we termed saa. saa apparently is less soluble than SAA in aqueous solution; it aggregates and forms nucleation units and then fibers. The fibers appear as a string of the nucleation units. Additionally, an external electric field promotes saa fiber formation. These properties of saa are reminiscent of colloidal gold formation from gold ions and one-dimensional aggregation of the gold colloids. Colloidal gold particles were also found to be capable of aggregating one-dimensionally under an electric field or in the presence of polylysine. These gold fibers resembled in structure that of saa fibers. In summary, protein aggregation and formation of fibers appear to follow the generalized principles derived in colloidal science for the aggregation of atoms and molecules, including polymers such as polypeptides. The analysis of colloidal gold formation and of one-dimensional aggregation provides a simple model system for the elucidation of some aspects of protein fiber formation.

Colloids↗
NASA NTRS2004

"Smart" Magnetic Fluids Experiment Operated on the International Space Station

InSPACE is a microgravity fluid physics experiment that was operated on the International Space Station (ISS) in the Microgravity Science Glovebox from late March 2003 through early July 2003. (InSPACE is an acronym for Investigating the Structure of Paramagnetic Aggregates From Colloidal Emulsions.) The purpose of the experiment is to obtain fundamental data of the complex properties of an exciting class of smart materials termed magnetorheological (MR) fluids. MR fluids are suspensions, or colloids, comprised of small (micrometer-sized) superparamagnetic particles in a nonmagnetic medium. Colloids are suspensions of very small particles suspended in a liquid. (Examples of other colloids are blood, milk, and paint.) These controllable fluids can quickly transition into a nearly solid state when exposed to a magnetic field and return to their original liquid state when the magnetic field is removed. Controlling the strength of the magnetic field can control the relative stiffness of these fluids. MR fluids can be used to improve or develop new seat suspensions, robotics, clutches, airplane landing gear, and vibration damping systems. The principal investigator for InSPACE is Professor Alice P. Gast of the Massachusetts Institute of Technology (MIT). The InSPACE hardware was developed at the NASA Glenn Research Center. The InSPACE samples were delivered to the ISS in November 2002, on the Space Shuttle Endeavour, on Space Station Utilization Flight UF-2/STS113. Operations began on March 31, 2003, with the processing of three different particle size samples at multiple test parameters. This investigation focused on determining the structural organization of MR colloidal aggregates when exposed to a pulsing magnetic field. On Earth, the aggregates take the shape of footballs with spiky tips. This characteristic shape may be influenced by the pull of gravity, which causes most particles initially suspended in the fluid to sediment, (i.e., settle and collect at the bottom of the cell). In the absence of sedimentation effects on the ISS, the behavior and shape of these MR aggregate structures are dominated exclusively by magnetic and surface tension forces. The microscopic detail of these structures was imaged under two orthogonal camera views. The video was downlinked to the InSPACE team at Glenn's Telescience Support Center and to MIT and also recorded onboard the ISS on videotapes that will be brought back to the ground by the space shuttles. The study examined the effect on the structure formation by varying the magnetic field strength and pulse frequency, and particle size. Fundamental data that characterized the structure formation were obtained. InSPACE completed its last planned test run on July 2, 2003. Operations occurred on 21 days over approximately a 3-month period. Forty-one test points were completed during 26 test runs. During the initial testing, the procedures followed by the crew were modified to maximize the observation of some unexpected and interesting aggregate behavior. As a result Dr. Gast has reported on the formation of aggregate shapes that are more extended and diverse than those observed on the ground. Sheets of magnetic material folded over in a labyrinth pattern and large columnar aggregates with complex interfaces with the surrounding fluid are examples of the interesting structures that have been observed on the ISS. In light of these early findings, the understanding of the fundamental properties of MR fluids on the basis of ground-based observations may need to be reconsidered.The experiments on the ISS have provided a vast amount of video data for analysis. While this analysis is ongoing, plans are being made for additional experimental runs. For this purpose, additional hardware and cells containing samples of different magnetic particles and sizes are being fabricated for a future launch to the ISS. The InSPACE hardware will remain on orbit until this testing is completed.

Agui, Juan H.↗
DOE OSTI2022

Development of a Configurable DERMS Test System in GridAPPS-D

Distributed Energy Resources and their increased penetration within the power grid are a suitable method to provide essential reliability services. In order to do so, they must operate in aggregate. Aggregation of a wide variety of systems with varying standards and protocols is a complex task, which could benefit from rules and standards to support interoperability. To this end, the Portland State University Power Lab has developed the Energy Grid of Things project, which includes a Distributed Energy Resource Management System to provide aggregation and demonstrate the usage of an Energy Services Interface: a set of rules governing the interface between resource owners and aggregator businesses. This thesis presents a Modeling Environment that provides a simulation and test platform reflecting the complex needs of an aggregator. A grid simulator is required that is able to reflect the effects of thousands of Distributed Energy Resources operating in tandem; furthermore, these effects must be communicated to external actors such as the Grid Operator, which provides grid service requests to the aggregator and requires feedback. The Modeling Environment provides all of this functionality by leveraging the GridAPPS-D platform to develop an interoperable class-based system that provides configurable simulations with modular input and output APIs. The Modeling Environment uses abstractions to allow any feasible type of input to be reflected within the model as a Distributed Energy Resource, and serves as a proof-of-concept for the development of aggregation simulation and testing within GridAPPS-D.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

A Study of the Interaction, Morphology, and Structure in Trypsin-Epigallocatechin-3-Gallate Complexes

Understanding the interaction between proteins and polyphenols is of significance to food industries. The aim of this research was to investigate the mode of aggregation for trypsin-EGCG (Epigallocatechin-3-gallate) complexes. For this, the complex was characterized by fluorescence spectroscopy, circular dichroism (CD) spectra, small-angel X-ray scattering (SAXS), and atomic force microscope (AFM) techniques. The results showed that the fluorescence intensity of trypsin-EGCG complexes decreased with increasing the concentration of EGCG, indicating that the interaction between trypsin and EGCG resulted in changes in the microenvironment around fluorescent amino acid residues. The results of CD analysis showed conformational changes in trypsin after binding with EGCG. The results from SAXS analysis showed that the addition of EGCG results in the formation of aggregates of trypsin-EGCG complexes, and increasing the concentration of EGCG resulted in larger aggregates. AFM images showed that the trypsin-EGCG complex formed aggregates of irregular ellipsoidal shapes with the size of about 200 × 400 × 200 nm, with EGCG interconnecting the trypsin particles. Overall, according to these results, it was concluded that the large aggregates of trypsin-EGCG complexes are formed from several small aggregates that are interconnected. The results of this study shed some light on the interaction between digestive enzymes and EGCG.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2014

Soot Superaggregates from Flaming Wildfires and Their Direct Radiative Forcing

Wildfires contribute significantly to global soot emissions, yet their aerosol formation mechanisms and resulting particle properties are poorly understood and parameterized in climate models. The conventional view holds that soot is formed via the cluster-dilute aggregation mechanism in wildfires and emitted as aggregates with fractal dimension D(sub f) approximately equals 1.8 mobility diameter D(sub m) (is) less than or equal to 1 micron, and aerodynamic diameter D(sub a) (is) less than or equal to 300 nm. Here we report the ubiquitous presence of soot superaggregates (SAs) in the outflow from a major wildfire in India. SAs are porous, low-density aggregates of cluster-dilute aggregates with characteristic D(sub f) approximately equals 2.6,D(sub m) (is) greater than 1 micron, and D(sub a) is less than or equal to 300 nm that form via the cluster-dense aggregation mechanism.We present additional observations of soot SAs in wildfire smoke-laden air masses over Northern California, New Mexico, and Mexico City. We estimate that SAs contribute, per unit optical depth, up to 35% less atmospheric warming than freshly-emitted (D(sub f) approximately equals 1.8) aggregates, and approximately equals 90% more warming than the volume-equivalent spherical soot particles simulated in climate models.

SAS↗
DOE OSTI2021

Damage development in neutron-irradiated concrete in a test reactor: Hygro-thermal and mechanical simulations

This paper reports the development of a 3D mesoscale hygro-thermal-mechanical simulation approach to predict damage in concrete irradiated in a test reactor. This framework, developed in MOOSE, considers the effects of elevated temperature, moisture content, and high neutron fluence (energy threshold, E > 0.1 MeV) on the mortar and aggregates separately. The first-stage simulation implements hygro-thermal analysis to determine the temperature and RH inside the specimen as a function of imposed radiation energy. These are used as inputs to the second stage, which considers radiation-induced volumetric expansion (RIVE) of aggregates, and creep, shrinkage, and stress-strain response of mortar to predict the expansion, stresses, and damage in specimens made using different coarse aggregates and subjected to different irradiation times. The irradiation time-dependent damage in the mortar is expressed using an isotropic damage parameter. This multi-physics model serves as a predictive tool for damage quantification in concrete due to neutron irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Size-Transferable Prediction of Excited State Properties for Molecular Assemblies with a Machine Learning Exciton Model

Computational modeling of the excited states of molecular aggregates faces significant computational challenges and size heterogeneity. Current machine learning (ML) models, typically trained on specific-sized aggregates, struggle with scalability. We found that the exciton model Hamiltonian of large aggregates can be decomposed into dimer pairs, allowing an ML model trained on dimers to reconstruct Hamiltonians for aggregates of any size. We also proposed a new method to address the phase-correction problem by introducing coupling terms’ approximations. Our model accurately predicted the excitation energies of the trimer and tetramer of perylene and tetracene and estimated S1 oscillator strengths of perylene aggregates. Leveraging our ML model, the optical gaps of nanosized perylene aggregates with up to 50 monomers are analyzed, qualitatively revealing the role of different couplings on their size dependency. Future work will explore transferability across different monomers to predict optical properties in heterogeneous assemblies.

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

Effects of Ink Formulation on Construction of Catalyst Layers for High-Performance Polymer Electrolyte Membrane Fuel Cells

Rational design of catalyst layers in a membrane electrode assembly (MEA) is crucial for achieving high-performance polymer electrolyte membrane fuel cells. Establishing a clear understanding of the property (catalyst ink)–structure (catalyst layer)–performance (MEA) relationship lays the foundation for this rational design. Here, a synergistic approach was taken to correlate the ink formulation, the microstructure of catalyst layers, and the resulting MEA performance to establish such a property–structure–performance relationship. The solvent composition (n-PA/H 2 O mixtures) demonstrated a strong influence on the performance of the MEA fabricated with an 830-EW (Aquivion) ionomer, especially polarization losses of cell activation and mass transport. The performance differences were studied in terms of how the solvent composition affects the catalyst/ionomer interface, ionomer network, and pore structure of the resulting catalyst layers. The ionomer aggregates mainly covered the surface of catalyst aggregates acting as oxygen reduction reaction active sites, and the aggregate sizes of the ionomer and catalyst (revealed by ultrasmall angle X-ray scattering and cryo-transmission electron microscopy) were dictated by tuning the solvent composition, which in turn determined the catalyst/ionomer interface (available active sites). In n-PA/H 2 O mixtures with 50~90 wt % H 2 O, the catalyst agglomerates could be effectively broken up into small aggregates, leading to enhanced kinetic activities. The boiling point of the mixed solvents determined the pore structure of ultimate catalyst layers, as evidenced by mercury porosimetry and scanning electron microscopy. For mixed solvents with a higher boiling point, the catalyst–ionomer aggregates in the ink tend to agglomerate during the solvent evaporation process and finally form larger catalyst–ionomer aggregates in the ultimate catalyst layer, resulting in more secondary pores and thus lower mass transport resistance. Both the enlarged catalyst/ionomer interface and appropriate pore structure were achieved with the catalyst layer fabricated from an n-PA/H 2 O mixture with 90 wt % H 2 O, leading to the best MEA performance.

25 ENERGY STORAGE↗