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DOE OSTI2021

Advanced Materials for Energy-Water Systems: The Central Role of Water/Solid Interfaces in Adsorption, Reactivity, and Transport

The structure, chemistry, and charge of interfaces between materials and aqueous fluids play a central role in determining properties and performance of numerous water systems. Sensors, membranes, sorbents, and heterogeneous catalysts almost uniformly rely on specific interactions between their surfaces and components dissolved or suspended in the water-and often the water molecules themselves-to detect and mitigate contaminants. Deleterious processes in these systems such as fouling, scaling (inorganic deposits), and corrosion are also governed by interfacial phenomena. Despite the importance of these interfaces, much remains to be learned about their multiscale interactions. Developing a deeper understanding of the molecular- and mesoscale phenomena at water/solid interfaces will be essential to driving innovation to address grand challenges in supplying sufficient fit-for-purpose water in the future. In this Review, we examine the current state of knowledge surrounding adsorption, reactivity, and transport in several key classes of water/solid interfaces, drawing on a synergistic combination of theory, simulation, and experiments, and finally, provide an outlook for prioritizing strategic research directions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Dependencies of Four Mechanisms of Secondary Ice Production on Cloud-Top Temperature in a Continental Convective Storm

Various mechanisms of secondary ice production (SIP) cause multiplication of numbers of ice particle, after the onset of primary ice. A measure of SIP is the ice enhancement ratio (“IE ratio”) defined here as the ratio between number concentrations of total ice (excluding homogeneously nucleated ice) and active ice-nucleating particles (INPs). A convective line observed on 11 May 2011 over the Southern Great Plains in the Mesoscale Continental Convective Cloud Experiment (MC3E) campaign was simulated with the “Aerosol–Cloud” (AC) model. AC is validated against coincident MC3E observations by aircraft, ground-based instruments, and satellite. Four SIP mechanisms are represented in AC: the Hallett–Mossop (HM) process of rime splintering, and fragmentation during ice–ice collisions, raindrop freezing, and sublimation. The vertical profile of the IE ratio, averaged over the entire simulation, is almost uniform (10 2 to 10 3 ) because fragmentation in ice–ice collisions dominates at long time scales, driving the ice concentration toward a theoretical maximum. The IE ratio increases with both the updraft (HM process, fragmentation during raindrop freezing, and ice–ice collisions) and downdraft speed (fragmentation during ice–ice collisions and sublimation). As reported historically in aircraft sampling, IE ratios were predicted to peak near 10 3 for cloud-top temperatures close to the −12°C level, mostly due to the HM process in typically young clouds with their age less than 15 min. Here, at higher altitudes with temperatures of −20° to −30°C, the predicted IE ratios were smaller, ranging from 10 to 10 2 , and mainly resulted from fragmentation in ice–ice collisions.

Aerosols↗

NASA NTRS1989

Results of a study on polarization mix selection for the NSCAT scatterometer

The NASA scatterometer (NSCAT) is an instrument designed to measure the radar backscatter of the ocean's surface for estimating the near-surface wind velocity. A given resolution element is observed from several different azimuth angles. From these measurements the near-surface vector wind over the ocean may be inferred using a geophysical model function relating the normalized radar backscatter coefficient (sigma0) to the near-surface wind. The results of a study to select a polarization mix for NSCAT using an end-to-end simulation of the NSCAT scatterometer and ground processing of the sigma0 measurements into unambiguous wind fields using a median-filter-based ambiguity-removal algorithm are presented. The system simulation was used to compare the wind measurement accuracy and ambiguity removal skill over a set of realistic mesoscale wind fields for various polarization mixes. Considerations in the analysis and simulation are discussed, and a recommended polarization mix is given.

Long, David G.↗

NASA NTRS2001

Routine High-Resolution Forecasts/Analyses for the Pacific Disaster Center: User Manual

Enclosed herein is our HWCMO user manual. This manual constitutes the final report for our NASA/PDC grant, NASA NAG5-8730, "Routine High Resolution Forecasts/Analysis for the Pacific Disaster Center". Since the beginning of the grant, we have routinely provided experimental high resolution forecasts from the RSM/MSM for the Hawaii Islands, while working to upgrade the system to include: (1) a more robust input of NCEP analyses directly from NCEP; (2) higher vertical resolution, with increased forecast accuracy; (3) faster delivery of forecast products and extension of initial 1-day forecasts to 2 days; (4) augmentation of our basic meteorological and simplified fireweather forecasts to firedanger and drought forecasts; (5) additional meteorological forecasts with an alternate mesoscale model (MM5); and (6) the feasibility of using our modeling system to work in higher-resolution domains and other regions. In this user manual, we provide a general overview of the operational system and the mesoscale models as well as more detailed descriptions of the models. A detailed description of daily operations and a cost analysis is also provided. Evaluations of the models are included although it should be noted that model evaluation is a continuing process and as potential problems are identified, these can be used as the basis for making model improvements. Finally, we include our previously submitted answers to particular PDC questions (Appendix V). All of our initially proposed objectives have basically been met. In fact, a number of useful applications (VOG, air pollution transport) are already utilizing our experimental output and we believe there are a number of other applications that could make use of our routine forecast/analysis products. Still, work still remains to be done to further develop this experimental weather, climate, fire danger and drought prediction system. In short, we would like to be a part of a future PDC team, if at all possible, to further develop and apply the system for the Hawaiian and other Pacific Islands as well as the entire Pacific Basin.

Roads, John↗

NASA NTRS2001

Ventifact Formation in the Mojave Desert: Field Analogs for Martian Processes

Two field studies in the Mojave Desert, California, shed light on processes of ventifact formation. The field sites are located on a ridge at Little Cowhole Mountain, which lies approximately 12 km south of Baker, and on an unnamed ridge situated along the northern boundary of the Mojave River Sink (Rasor Road site). The rocks at Little Cowhole Mountain are a blue-grey marble/dolomite, whereas those at Rasor Road are Miocene volcanic rocks (basalt). At both sites the abrasive agent is a fine-grained aeolian sand which was probably derived largely from the Mojave River. There are minimal modem inputs of sand to either site: abrasion occurs as a result of unique climatic and topographic conditions which allow pre-existing sand to be recycled from one aspect of the ridge to the other. Climatic conditions are well suited for ventifact formation. Owing, to the dry climate (marked by low average relative humidity, infrequent dew, and low annual rainfall), rates of chemical weathering are low. Where resurfacing of the rocks by sand abrasion proceeds at a rate greater than weathering, the ventifacts are considered "active." Active ventifacts are found atop and straddling the ridge crests, in the zone of maximum wind velocity and sediment supply. Inactive ventifacts occur where modem weathering Processes exceed abrasion rates; principally on the basal two-thirds of the hillslope, where wind velocity and sediment supply are lower. At intermediate locations between the slope base and crest, ventifacts are either active or inactive, depending on local conditions. The presence of relict ventifacts at the study sites, as well as elsewhere in the eastern Mojave Desert, suggests that the conditions for venti fact formation must have been more intense and extensive in the past. Together, the studies illustrate that the processes that interact to form ventifacts are highly complex, and must be studied at many scales. Small-scale effects, such as local topography, plant cover, or even the spatial distribution of boulders, strongly influence the formation of each individual ventifact. Mesoscale effects (hillslope form, total availability of sediment, seasonality of winds, etc.) determine the distribution of overall erosional energy and the location of active and relict forms.

Laity, J. E.↗

NASA NTRS2002

Convective Systems Over the Japan Sea: Cloud-Resolving Model Simulations

Wintertime observations of MCSs (Mesoscale Convective Systems) over the Sea of Japan - 2001 (WMO-01) were collected from January 12 to February 1, 2001. One of the major objectives is to better understand and forecast snow systems and accompanying disturbances and the associated key physical processes involved in the formation and development of these disturbances. Multiple observation platforms (e.g., upper-air soundings, Doppler radar, wind profilers, radiometers, etc.) during WMO-01 provided a first attempt at investigating the detailed characteristics of convective storms and air pattern changes associated with winter storms over the Sea of Japan region. WMO-01 also provided estimates of the apparent heat source (Q1) and apparent moisture sink (Q2). The vertical integrals of Q1 and Q2 are equal to the surface precipitation rates. The horizontal and vertical adjective components of Q1 and Q2 can be used as large-scale forcing for the Cloud Resolving Models (CRMs). The Goddard Cumulus Ensemble (GCE) model is a CRM (typically run with a 1-km grid size). The GCE model has sophisticated microphysics and allows explicit interactions between clouds, radiation, and surface processes. It will be used to understand and quantify precipitation processes associated with wintertime convective systems over the Sea of Japan (using data collected during the WMO-01). This is the first cloud-resolving model used to simulate precipitation processes in this particular region. The GCE model-simulated WMO-01 results will also be compared to other GCE model-simulated weather systems that developed during other field campaigns (i.e., South China Sea, west Pacific warm pool region, eastern Atlantic region and central USA).

Tao, Wei-Kuo↗

NASA NTRS2015

Intercomparison of Martian Lower Atmosphere Simulated Using Different Planetary Boundary Layer Parameterization Schemes

We use the mesoscale modeling capability of Mars Weather Research and Forecasting (MarsWRF) model to study the sensitivity of the simulated Martian lower atmosphere to differences in the parameterization of the planetary boundary layer (PBL). Characterization of the Martian atmosphere and realistic representation of processes such as mixing of tracers like dust depend on how well the model reproduces the evolution of the PBL structure. MarsWRF is based on the NCAR WRF model and it retains some of the PBL schemes available in the earth version. Published studies have examined the performance of different PBL schemes in NCAR WRF with the help of observations. Currently such assessments are not feasible for Martian atmospheric models due to lack of observations. It is of interest though to study the sensitivity of the model to PBL parameterization. Typically, for standard Martian atmospheric simulations, we have used the Medium Range Forecast (MRF) PBL scheme, which considers a correction term to the vertical gradients to incorporate nonlocal effects. For this study, we have also used two other parameterizations, a non-local closure scheme called Yonsei University (YSU) PBL scheme and a turbulent kinetic energy closure scheme called Mellor- Yamada-Janjic (MYJ) PBL scheme. We will present intercomparisons of the near surface temperature profiles, boundary layer heights, and wind obtained from the different simulations. We plan to use available temperature observations from Mini TES instrument onboard the rovers Spirit and Opportunity in evaluating the model results.

Natarajan, Murali↗

DOE OSTI2021

Tunable Nanoscale Evolution and Topological Phase Transitions of a Polar Vortex Supercrystal

Here, understanding the phase transitions and domain evolutions of mesoscale topological structures in ferroic materials is critical to realizing their potential applications in next-generation high-performance storage devices. Here, the behaviors of a mesoscale supercrystal are studied with 3D nanoscale periodicity and rotational topology phases in a PbTiO 3 /SrTiO 3 (PTO/STO) superlattice under thermal and electrical stimuli using a combination of phase-field simulations and X-ray diffraction experiments. A phase diagram of temperature versus polar state is constructed, showing the formation of the supercrystal from a mixed vortex and α-twin state and a temperature-dependent erasing process of a supercrystal returning to a classical α-twin structure. Under an in-plane electric field bias at room temperature, the vortex topology of the supercrystal irreversibly transforms to a new type of stripe-like supercrystal. Under an out-of-plane electric field, the vortices inside the supercrystal undergo a topological phase transition to polar skyrmions. These results demonstrate the potential for the on-demand manipulation of polar topology and transformations in supercrystals using electric fields. The findings provide a theoretical understanding that may be utilized to guide the design and control of mesoscale polar structures and to explore novel polar structures in other systems and their topological nature.

P=phase-field simulations↗

NASA NTRS2012

Diurnal Variation of Precipitation During MC3E Campaign

The diurnal variation of precipitation processes in the United States (US) is well recognized but incompletely understood (Cabone et al. 2002). The diurnal cycle of precipitation has been studied using surface rainfall data, radar reflectivity data, and satellite-derived cloudiness and precipitation (Wallace 1975; Dai et al. 1999; Carbone et al. 2002; Carbone and Tuttle, 2008; Parker and Ahijevych, 2007; Matsui et al. 2010 and others). These observations indicate that the summer-time precipitation most of the North America and typically feature late-afternoon precipitation maxima. These diurnal variation of precipitation can also be generally categorized into three different types: 1) afternoon rainfall maxima due to mesoscale and local circulations over the south and east of the Mississippi and Ohio valleys, 2) nocturnal rainfall maxima from eastward-propagating mesoscale convective systems (MCSs) over the Lee side of Rocky Mountain regions and 3) afternoon rainfall maxima in the Appalachian Mountains, and then propagate eastward toward the coast. The main objective of this paper is to use a regional cloud-scale model with very high-resolution (i.e., WRF) to examine the WRF ability to simulate diurnal variation of precipitation. Specifically, the study will (1) identify the physical processes responsible to diurnal variation of precipitation, (2) examine the sensitivity of resolution (2, 6, 18, and 30 km) to model simulated diurnal variation of precipitation and (3) identify the relationships between microphysics and cumulus parameterization schemes.

Tao, Wei-Kuo↗

DOE OSTI2023

Simulating Catalysis with Realistic Pellet Geometries Using Mesoflow: A Case Study of Catalytic Propane Dehydrogenation

We present a case study of catalytic propane dehydrogenation with our open-source multiphysics solver, Mesoflow. The solver was developed to simulate reactive flow coupled to heterogeneous catalytic reactions and deactivation in the context of complex, mesoscale geometry. The method leverages cartesian block-structured adaptive mesh refinement to capture realistic catalyst microstructural features acquired directly from X-ray computed tomography data. A kinetic model for propane dehydrogenation and catalyst deactivation was developed based on temporal analysis of products (TAP) reactor experiments. The TAP reactor experiments allow for precise characterization of intrinsic kinetic reaction steps which are implemented into Mesoflow simulations to model the spatial and temporal evolution of reactants, products, and catalyst active sites. The short-term and long-term deactivation behavior is studied by using XCT data collected from fresh and aged catalyst pellets, which exhibit different microstructural features. This study employs time-splitting algorithms to connect disparate reaction and flow timescales, enabling the simulations to achieve realistic deactivation timescales on the order of minutes while the flow time-scales for small particles (100 microns) are several milliseconds. We also introduce a flexible automated python script that writes the necessary files to construct a Mesoflow simulation from user-created chemical mechanisms. We will also introduce a few new features that are added to Mesoflow such as higher order schemes, implicit chemistry integrators and the ability to run on AMD and NVIDIA graphics-processing-units.

AMReX↗

DOE OSTI2021

Controlling the Morphology of PEDOT:PSS Blend Films with Pre-Deposition Solution Composition and Deposition Technique

Understanding the relationships between morphology, fabrication processes, and thermoelectric performance in conducting polymers is essential to the development of high- efficiency organic thermoelectrics as an alternative to commonly used rare metals. Altering the film fabrication process of poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) with the addition of high boiling solvents to the precast solution improves the electrical conductivity and significantly increases its Seebeck value. Neutron scattering monitors the changes in the atomic, nanoscale, and mesoscale morphologies of PEDOT:PSS thin films with the addition of dimethyl sulfoxide (DMSO) to the aqueous solution prior to film formation and with varying fabrication procedures. The neutron scattering results show a decrease in the deuterated PSS domain size along with systematic variations in PEDOT fibril assemblies in the final blend film with the addition of DMSO to the pre-deposition solution. These structural modifications indicate that the increase in conductivity of PEDOT:PSS blends with addition of DMSO reported in the literature can be ascribed to the disruption of solvated PEDOT assemblies by the DMSO, forming smaller PSS domains in the pre-deposition solution and allowing smoother film formation. These improvements are observed significantly with the addition of just 1% DMSO but continue to modestly improve with the addition of up to 5% DMSO to the PEDOT:PSS blend pre-deposition solution. The fact that the variations in the measured morphology are independent of whether the films were deposited by spin or ultrasonic spray casting methods emphasizes the crucial importance of the structure of the blend in the pre-deposition solution in determining the final thin film blend morphology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2020

High-Resolution UV/Optical/IR Imaging of Jupiter in 2016–2019

Imaging observations of Jupiter with high spatial resolution were acquired beginning in 2016, with a cadence of 53 days to coincide with atmospheric observations of the Juno spacecraft during each perijove pass. The Wide Field Camera 3 (WFC3) aboard the Hubble Space Telescope (HST) collected Jupiter images from 236 to 925 nm in 14 filters. The Near-Infrared Imager (NIRI) at Gemini North imaged Jovian thermal emission using a lucky-imaging approach (co-adding the sharpest frames taken from a sequence of short exposures), using the M' filter at 4.7 μm. We discuss the data acquisition and processing and an archive collection that contains the processed WFC3 and NIRI data (doi:10.17909/T94T1H). Zonal winds remain steady over time at most latitudes, but significant evolution of the wind profile near 24°N in 2016 and near 15°S in 2017 was linked with convective superstorm eruptions. Persistent mesoscale waves were seen throughout the 2016–2019 period. We link groups of lightning flashes observed by the Juno team with water clouds in a large convective plume near 15°S and in cyclones near 35°N–55°N. Thermal infrared maps at the 10.8 micron wavelength obtained at the Very Large Telescope show consistent high brightness temperature anomalies, despite a diversity of aerosol properties seen in the HST data. Both WFC3 and NIRI imaging reveal depleted aerosols consistent with downwelling around the periphery of the 15°S storm, which was also observed by the Atacama Large Millimeter/submillimeter Array. NIRI imaging of the Great Red Spot shows that locally reduced cloud opacity is responsible for dark features within the vortex. The HST data maps multiple concentric polar hoods of high-latitude hazes.

Michael H. Wong↗

NASA NTRS2007

An Integrated High Resolution Hydrometeorological Modeling Testbed using LIS and WRF

Scientists have made great strides in modeling physical processes that represent various weather and climate phenomena. Many modeling systems that represent the major earth system components (the atmosphere, land surface, and ocean) have been developed over the years. However, developing advanced Earth system applications that integrates these independently developed modeling systems have remained a daunting task due to limitations in computer hardware and software. Recently, efforts such as the Earth System Modeling Ramework (ESMF) and Assistance for Land Modeling Activities (ALMA) have focused on developing standards, guidelines, and computational support for coupling earth system model components. In this article, the development of a coupled land-atmosphere hydrometeorological modeling system that adopts these community interoperability standards, is described. The land component is represented by the Land Information System (LIS), developed by scientists at the NASA Goddard Space Flight Center. The Weather Research and Forecasting (WRF) model, a mesoscale numerical weather prediction system, is used as the atmospheric component. LIS includes several community land surface models that can be executed at spatial scales as fine as 1km. The data management capabilities in LIS enable the direct use of high resolution satellite and observation data for modeling. Similarly, WRF includes several parameterizations and schemes for modeling radiation, microphysics, PBL and other processes. Thus the integrated LIS-WRF system facilitates several multi-model studies of land-atmosphere coupling that can be used to advance earth system studies.

Kumar, Sujay V.↗

DOE OSTI2026

Substitution-Mediated Calcination of Nickel-Based Cathodes: Decoupling Lithiation and Crystallization

Nickel-based layered cathodes such as LiNiO 2 offer high energy density for lithium-ion batteries, yet improvements in cycling performance and safety are required for practical use–often achieved through manganese and cobalt substitution as in LiNi 0.80 Mn 0.10 Co 0.10 O 2 (NMC811). However, how such substitution impacts calcination, the key process that governs lithiation, structural ordering, crystallization, and ultimately the resulting material properties, remains unclear. Here, in this study, we investigate substitution-mediated calcination dynamics in NMC811 compared to LiNiO 2 using multiscale-correlated in situ spectroscopy and atomistic-to-mesoscale modeling. While both systems progress through the same sequence of intermediates toward the thermodynamically favored layered phase, NMC811 exhibits an earlier onset of layering, concurrent with hydroxide decomposition followed by sluggish crystallization. Modeling reveals that Mn and Co lower the energy barrier for lithium incorporation and ordering but increase the penalty for interlayer gliding, thereby slowing crystal growth at elevated temperatures. This substitution-mediated decoupling of lithiation and crystallization explains the fine-grained microstructure observed in NMC811 versus coarsened particles in LiNiO 2 and establishes a mechanistic framework for predictive microstructure engineering of Ni-based cathodes.

Calcination↗

DOE OSTI2023

Biological particles and aerosol-cloud interactions in the Southern Great Plains (Final Report)

The United States Southern Great Plains (SGP) is the genesis for much of the warm season precipitation in the central and eastern United States. While atmospheric thermodynamics and large-scale dynamics play an important role in formation of precipitation, precipitation mechanisms are also sensitive to aerosols. Aerosols can suppress precipitation as cloud condensation nuclei (CCN) or act as ice nucleating particles (INP) in deep convective clouds. This project focused on understanding the role of primary biological aerosol particles (PBAP) in the region and its influence on cloud formation. Specifically, we focused on biological aerosol in the form of pollen, one type of PBAP that is emitted in large yet variable quantities from vegetation in the mid latitudes. Field observations provide evidence of pollen in the planetary boundary layer and pollen components in cloud droplets and fine particulate matter. Further, pollen grains can easily rupture when wet, forming smaller, sub pollen particles with sizes less than one micron. We evaluated the potential for PBAP events at the Department of Energy (DoE) SGP Atmospheric Radiation Measurement (ARM) research facility due to the rich dataset available. We also developed model simulations that accounted for pollen emission and the generation of sub pollen particles, which have been shown to be both cloud condensation nuclei and ice nucleating particles. The proposed work was designed to address the following questions: 1. What are the physical and chemical signatures of biological aerosol such as pollen in SGP ARM measurements? 2. What is the role of pollen-derived particles on deep convection and precipitation in the Central US? Using measurements from the DoE SGP ARM site and recent airborne campaigns, we evaluated the signatures of pollen and pollen-derived aerosols on optical properties, cloud properties and precipitation (Subba et al., 2021). We identified pollen-driven events over the data record and used the Weather Research and Forecasting Model with fully coupled chemistry (WRF-Chem) to conduct chemically realistic simulations of aerosols during and summer mesoscale convective events in the Southern Great Plains (Subba et al., in review). This work improved our understanding of the role of biological aerosol on clouds and precipitation in the Central United States and placed these results in context with anthropogenically-driven processes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Biological particles and aerosol-cloud interactions in the Southern Great Plains

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1985

Mesoscale generation of available potential energy in the warm sector of an extratropical cyclone

The generation of available potential energy (APE) was evaluated in the warm sector of an extratropical cyclone containing intense convective activity. Mesoscale rawinsonde data from AVE-SESAME '79 was employed. Parametrization techniques were used for latent and sensible heating components, and variations for the Kuo scheme provided convective latent heat release. Radiative transfer models were used to obtain estimates of infrared and solar processes. The results indicated that solar heating was greater than IR cooling near midday. An extensive low-level cloud deck was the most radiatively active area. Negative generation of APE occurred during most of the period for the SESAME domain as a whole. The leading contributor was convective latent heating located primarily in regions of negative efficiency. Infrared cooling was the only component to consistently produce positive generation. Sensible heating provided an important sink of APE in the low levels during the afternoon.

Fuelberg, H. E.↗

NASA NTRS1989

False-color display of special sensor microwave/imager (SSM/I) data

Displays of multifrequency passive microwave data from the Special Sensor Microwave/Imager (SSM/I) flying on the Defense Meteorological Satellite Program (DMSP) spacecraft are presented. Observed brightness temperatures at 85.5 GHz (vertical and horizontal polarizations) and 37 GHz (vertical polarization) are respectively used to 'drive' the red, green, and blue 'guns' of a color monitor. The resultant false-color images can be used to distinguish land from water, highlight precipitation processes and structure over both land and water, and detail variations in other surfaces such as deserts, snow cover, and sea ice. The observations at 85.5 GHz also add a previously unavailable frequency to the problem of rainfall estimation from space. Examples of mesoscale squall lines, tropical and extra-tropical storms, and larger-scale land and atmospheric features as 'viewed' by the SSM/I are shown.

Negri, Andrew J.↗