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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Impact of Anthropogenic Emission Injection Height Uncertainty on Global Sulfur Dioxide and Aerosol Distribution

Anthropogenic sulfur compounds play an important role in acid deposition, aerosol particle formation, and subsequent radiative forcing and human fine particulate exposure. There are substantial uncertainties in processes influencing sulfate and precursor distributions, however, that have not yet been resolved through comparisons with observations. We find here an underappreciated factor that has a large impact on model results: uncertain emission height. Global aerosol-climate model simulations indicate that the assumed effective anthropogenic emission height is very important to SO 2 near-surface concentrations and vertical profile. The global range of near-surface SO 2 concentration over land (ocean) due to uncertainty in industrial (international shipping) emission injection height is 81% (76%), relative to the average concentration. This sensitivity is much larger than the uncertainty of SO 2 emission rates. Black carbon and primary organic matter concentration and profiles are also sensitive to emission heights (53% over land and 28% over oceans). The impact of emission height uncertainty is larger in winter for land-based emissions, but larger in summer over the Northern Hemisphere ocean for shipping emissions. The variation in aerosol optical depth related to shipping emission injection heights is 11% over oceans, revealing the potential importance of injection height on aerosol forcing and climatic effects. The large impact on SO 2 concentrations can confound attempts to use surface, aircraft, and satellite observations to constrain the importance of other processes that govern sulfur compound distributions in the atmosphere. In conclusion, the influence of emission height on vertical SO 2 column also will impact the accuracy of satellite retrievals.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Important role of stratospheric injection height for the distribution and radiative forcing of smoke aerosol from the 2019–2020 Australian wildfires

More than 1 Tg smoke aerosol was emitted into the atmosphere by the exceptional 2019–2020 southeastern Australian wildfires. Triggered by the extreme fire heat, several deep pyroconvective events carried the smoke directly into the stratosphere. Once there, smoke aerosol remained airborne considerably longer than in lower atmospheric layers. The thick plumes traveled eastward, thereby being distributed across the high and mid-latitudes in the Southern Hemisphere, enhancing the atmospheric opacity. Due to the increased atmospheric lifetime of the smoke plume, its radiative effect increased compared to smoke that remains in lower altitudes. Global models describing aerosol-climate impacts lack adequate descriptions of the emission height of aerosols from intense wildfires. Here, we demonstrate, by a combination of aerosol-climate modeling and lidar observations, the importance of the representation of those high-altitude fire smoke layers for estimating the atmospheric energy budget. Through observation-based input into the simulations, the Australian wildfire emissions by pyroconvection are explicitly prescribed to the lower stratosphere in different scenarios. Based on our simulations, the 2019–2020 Australian fires caused a significant top-of-atmosphere (TOA) hemispheric instantaneous direct radiative forcing signal that reached a magnitude comparable to the radiative forcing induced by anthropogenic absorbing aerosol. Up to +0.50 W m -2 instantaneous direct radiative forcing was modeled at TOA, averaged for the Southern Hemisphere (+0.25 W m -2 globally) from January to March 2020 under all-sky conditions. At the surface, on the other hand, an instantaneous solar radiative forcing of up to -0.81 W m -2 was found for clear-sky conditions, with the respective estimates depending on the model configuration and subject to the model uncertainties in the smoke optical properties. Since extreme wildfires are expected to occur more frequently in the rapidly changing climate, our findings suggest that high-altitude wildfire plumes must be adequately considered in climate projections in order to obtain reasonable estimates of atmospheric energy budget changes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Pyrocumulonimbus Events Over British Columbia in 2017: An Ensemble Model Study of Parameter Sensitivities and Climate Impacts of Wildfire Smoke in the Stratosphere

Abstract The Pyrocumulonimbus (pyroCb) events over British Columbia in 2017 were observed in the lower stratosphere for about 8–10 months after the smoke injections. Several previous studies used global climate models to investigate the physical parameters for the 2017 pyroCb events, but the conclusions show strong model dependency. In this study, we use the Energy Exascale Earth System Model (E3SM) and complete an ensemble of runs exploring three injection parameters: smoke aerosol mass, the percentage of black carbon within the smoke aerosols, and plume injection height. Additionally, we consider the heterogeneous reaction of ozone and primary organic matter. According to the satellite daily observed aerosol optical depth (AOD), we find that the best ensemble member is the simulation with 0.4 Tg of smoke, 3% of which is black carbon, a 13.5 km smoke injection height, and a 10 −5 probability factor of the heterogeneous reaction. Besides AOD, we examine the ensemble score based on the metrics used in previous studies: the metrics of the extinction coefficient at 18 km altitude and the maximum plume height. The conclusion of the best estimate of the injection parameters for 2017 pyroCb events shows strong not only model but also evaluation metric dependency. We use the Random Forest machine learning technique to quantify the relative importance of each parameter in accurately simulating the 2017 pyroCb events and find that the injection height is the most critical feature, no matter which metric is used to score the ensemble members.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Tropospheric aerosols over the western North Atlantic Ocean during the winter and summer deployments of ACTIVATE 2020: life cycle, transport, and distribution

The Aerosol Cloud meTeorology Interactions oVer the western ATlantic Experiment (ACTIVATE) is a NASA mission to characterize aerosol–cloud interactions over the western North Atlantic Ocean (WNAO). Such characterization requires understanding of life cycle, composition, transport pathways, and distribution of aerosols over the WNAO. This study uses the GEOS-Chem model to simulate aerosol distributions and properties that are evaluated against aircraft, ground-based, and satellite observations during the winter and summer field deployments in 2020 of ACTIVATE. Transport in the boundary layer (BL) behind cold fronts was a major mechanism for the North American continental outflow of pollution to the WNAO in winter. Turbulent mixing was the main driver for the upward transport of sea salt within and ventilation out of BL in winter. The BL aerosol composition was dominated by sea salt, which increased in the summer, followed by organics and sulfate. Aircraft in situ aerosol measurements provided useful constraints on wet scavenging in GEOS-Chem. The model generally captured observed features such as continental outflow, land–ocean gradient, and mixing of anthropogenic aerosols with sea salt. Model sensitivity experiments with elevated smoke injection heights to the mid-troposphere (versus within BL) better reproduced observations of smoke aerosols from the western US wildfires over the WNAO in the summer. Model analysis suggests strong hygroscopic growth of sea salt particles and their seeding of marine BL clouds over the WNAO (< 35° N). Future modeling efforts should focus on improving parameterizations for aerosol wet scavenging, implementing realistic smoke injection heights, and applying high-resolution models that better resolve vertical transport.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Long-range transported North American wildfire aerosols observed in marine boundary layer of eastern North Atlantic

Wildfire is a major source of biomass burning aerosols, which greatly impact Earth climate. Tree species in North America (NA) boreal forests can support high-intensity crown fires, resulting in elevated injection height and longer lifetime (on the order of months) of the wildfire aerosols. Given the long lifetime, the properties of aged NA wildfire aerosols are required to understand and quantify their effects on radiation and climate. Here we present comprehensive characterization of climatically relevant properties, including optical properties and cloud condensation nuclei (CCN) activities of aged NA wildfire aerosols, emitted from the record-breaking Canadian wildfires in August 2017. Despite the extreme injection height of ~12 km, some of the wildfire plumes descended into the marine boundary layer in the eastern North Atlantic over a period of ~2 weeks, owing to the dry intrusions behind mid-latitude cyclones. The aged wildfire aerosols have high single scattering albedos at 529 nm (ω 529 ; 0.92–0.95) while low absorption Ångström exponents (Å abs ) at 464 nm/648 nm (0.7–0.9). In comparison, Å abs of fresh/slightly aged ones are typically 1.4–3.5. This low Å abs 529 and low Å abs ~110 nm diameter) with thick non-absorbing coatings. The accelerated descent of the wildfire plume also led to strong increase of CCN concentration at the supersaturation levels representative of marine low clouds. The hygroscopicity parameter, κ CCN , of the aged wildfire aerosols varies from 0.2 to 0.4, substantially lower than that of background marine boundary layer aerosols. However, the high fraction of particles with large diameter (i.e., within accumulation size ranges, ~100–250 nm) compensates for the low values of κ, and as a result, the aged NA wildfire aerosols contribute more efficiently to CCN population. These results provide direct evidence that the long-range transported NA wildfires can strongly influence CCN concentration in remote marine boundary layer, therefore the radiative properties of marine low clouds. Given the expected increases of NA wildfire intensity and frequency and regular occurrence of dry intrusion following mid-latitude cyclones, the influence of NA wildfire aerosols on CCN and clouds in remote marine environment need to be further examined.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Incorporating an Interactive Fire Plume-Rise Model in the DOE's Energy Exascale Earth System Model Version 1 (E3SMv1) and Examining Aerosol Radiative Effect

The vertical distribution of biomass burning aerosol (BBA) is important in regulating their impacts on weather and climate. The plume-rise process affects the injection height of BBA and interacts with the air parcel lifting and cloud processes. However, these processes are not represented in most global climate models. In this study, we replaced the fixed vertical profiles of monthly BBA emissions in the Department of Energy's Energy Exascale Earth System Model version 1 (E3SMv1) with an interactive fire plume-rise model. The vertical distribution of BBA emissions was calculated as a function of ambient thermodynamic conditions from the host E3SMv1, with distributions of fire sizes and sensible heat fluxes derived from the observations. The maximum fire radiative power (FRP) technique was used to determine the fire size. Scaling-FRP technique is used to calculate the wildfire heat release. Daily BBA emission, superimposed with a fire diurnal cycle retrieved from the satellite observation, was included in model simulations. The model shows improved agreement with satellite retrievals and in situ measurement during the National Oceanic and Atmospheric Administration Wildfire Experiment for Cloud chemistry, Aerosol absorption, and Nitrogen campaign. The model-observation comparison demonstrates the importance of the plume-rise model and fire diurnal cycle assumption in determining the BBA fields. We also find that E3SMv1 with new features produces a larger carbonaceous aerosol burden, leading to 0.13 W m –2 warming at the top of atmosphere compared to the default E3SMv1. This highlights the importance of accurately representing the BBA injection height and indicates a no-linear nature in the BBA-induced radiative effect.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Effect of Bath Depth and Nozzle Geometry on Spout Height in Submerged Gas Injection at Bottom

Spout height is a widely used parameter to quantitatively analyze the performance of the submerged gas injection in industrial applications. However, the effect of bath depth and nozzle geometry on spout height in submerged gas injection is still unclear. In this work, the effect of bath depth and nozzle geometry on spout height in submerged gas injection at bottom was experimentally investigated. Circular-shaped, three-leaf-shaped, four-leaf-shaped, and four-flower-shaped nozzles were used for this study. Spout height was extracted from the images captured by high-speed camera and analyzed by digital image processing. The results indicate that the effect of nozzle geometry on spout height is as important as gas flow rate and bath depth. Through dimensional analysis, predictive correlations of spout height from circular shape and four-leaf shape were developed with dimensionless bath depth and a modified Froude number using orifice perimeter and opening area as characteristic parameters. Experimental data were compared with the correlations from literature and good agreement was found.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Upper Troposphere Smoke Injection From Large Areal Fires

Abstract Large areal fires, such as those ignited following a nuclear detonation, can inject smoke into the upper troposphere and lower stratosphere. Detailed fire simulations allow for assessment of how local weather interacts with these fires and affects smoke lofting. In this study, we employ the fire simulation package in the Weather Research and Forecasting (WRF‐Fire) model, Version 4.0.1, to explore how smoke lofting from a fire burning a homogeneous fuel bed changes with varying local winds, relative humidity, and atmospheric boundary‐layer stability for two different‐sized areal fires. The presence of moisture has the greatest influence on the results by raising the altitude of lofting, while faster wind speeds dampen lofting and lower the injection height. Stably stratified conditions inhibit plume propagation compared with neutrally stratified conditions, although the impact of stability is not as strong as that of moisture and winds. These findings highlight the importance of using an appropriate atmospheric profile when simulating large fires, as the local weather can have a meaningful influence on smoke lofting.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The Dynamics of Megafire Smoke Plumes in Climate Models: Why a Converged Solution Matters for Physical Interpretations

As the climate system warms, megafires have become more frequent with devastating effects. A byproduct of these events is the creation of smoke plumes that can rise into the stratosphere and spread across the globe where they reside for many months. To gain a deeper understanding of the plume dynamics, global climate simulations of a megafire were performed at a wide range of grid spacings from 2.0° down to 7 km, including a 7 km nonhydrostatic experiment. The analysis focuses on how the resolved dynamics affects the specification of the plume characteristics such as injection height and black carbon (BC) mass. Prior studies initialize the smoke plume at one or a few grid points and this is shown here to produce severely dissipative dynamics. In order to validate such simulations with observations, enhancements of the plume characteristics to offset the dissipation is necessary. Using a numerically converged simulation, sensitivity tests show that to approximate the observed stratospheric lifetime, a reduction in BC fraction by 50% is necessary for external mixtures. The vorticity dynamics of the plume is also analyzed with a Lagrangian budget to understand the mechanisms responsible for the evolution of a collocated anticyclonic vortex. The results can be distilled down into a simple conceptual model. As the plume rises, the air diverges at the top of the updraft where the largest concentrations of smoke are found. This divergence induces a dilution of the background cyclonic absolute vorticity producing an anticyclonic vortex. Vortex decay occurs from opposite arguments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The Emissions Model Intercomparison Project (Emissions-MIP): quantifying model sensitivity to emission characteristics

Abstract. Anthropogenic emissions of aerosols and precursor compounds are known to significantly affect the energy balance of the Earth–atmosphere system, alter the formation of clouds and precipitation, and have a substantial impact on human health and the environment. Global models are an essential tool for examining the impacts of these emissions. In this study, we examine the sensitivity of model results to the assumed height of SO2 injection, seasonality of SO2 and black carbon (BC) particulate emissions, and the assumed fraction of SO2 emissions that is injected into the atmosphere as particulate phase sulfate (SO4) in 11 climate and chemistry models, including both chemical transport models and the atmospheric component of Earth system models. We find large variation in atmospheric lifetime across models for SO2, SO4, and BC, with a particularly large relative variation for SO2, which indicates that fundamental aspects of atmospheric sulfur chemistry remain uncertain. Of the perturbations examined in this study, the assumed height of SO2 injection had the largest overall impacts, particularly on global mean net radiative flux (maximum difference of −0.35 W m−2), SO2 lifetime over Northern Hemisphere land (maximum difference of 0.8 d), surface SO2 concentration (up to 59 % decrease), and surface sulfate concentration (up to 23 % increase). Emitting SO2 at height consistently increased SO2 and SO4 column burdens and shortwave cooling, with varying magnitudes, but had inconsistent effects across models on the sign of the change in implied cloud forcing. The assumed SO4 emission fraction also had a significant impact on net radiative flux and surface sulfate concentration. Because these properties are not standardized across models this is a source of inter-model diversity typically neglected in model intercomparisons. These results imply a need to ensure that anthropogenic emission injection height and SO4 emission fraction are accurately and consistently represented in global models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Wavelength conversion through plasmon-coupled surface states

Surface states generally degrade semiconductor device performance by raising the charge injection barrier height, introducing localized trap states, inducing surface leakage current, and altering the electric potential. We show that the giant built-in electric field created by the surface states can be harnessed to enable passive wavelength conversion without utilizing any nonlinear optical phenomena. Photo-excited surface plasmons are coupled to the surface states to generate an electron gas, which is routed to a nanoantenna array through the giant electric field created by the surface states. The induced current on the nanoantennas, which contains mixing product of different optical frequency components, generates radiation at the beat frequencies of the incident photons. We utilize the functionalities of plasmon-coupled surface states to demonstrate passive wavelength conversion of nanojoule optical pulses at a 1550 nm center wavelength to terahertz regime with efficiencies that exceed nonlinear optical methods by 4-orders of magnitude.

42 ENGINEERING↗
DOE OSTI2025

Corrigendum to “The Emissions Model Intercomparison Project (Emissions-MIP): quantifying model sensitivity to emission characteristics” published in Atmos. Chem. Phys., 23, 14779–14799, 2023

Anthropogenic emissions of aerosols and precursor compounds are known to significantly affect the energy balance of the Earth–atmosphere system, alter the formation of clouds and precipitation, and have a substantial impact on human health and the environment. Global models are an essential tool for examining the impacts of these emissions. In this study, we examine the sensitivity of model results to the assumed height of SO 2 injection, seasonality of SO 2 and black carbon (BC) particulate emissions, and the assumed fraction of SO 2 emissions that is injected into the atmosphere as particulate phase sulfate (SO 4 ) in 11 climate and chemistry models, including both chemical transport models and the atmospheric component of Earth system models. We find large variation in atmospheric lifetime across models for SO 2 , SO 4 , and BC, with a particularly large relative variation for SO 2 , which indicates that fundamental aspects of atmospheric sulfur chemistry remain uncertain. Of the perturbations examined in this study, the assumed height of SO 2 injection had the largest overall impacts, particularly on global mean net radiative flux (maximum difference of -0.35?W?m-2), SO2 lifetime over Northern Hemisphere land (maximum difference of 0.8?d), surface SO 2 concentration (up to 59?% decrease), and surface sulfate concentration (up to 23?% increase). Emitting SO 2 at height consistently increased SO 2 and SO 4 column burdens and shortwave cooling, with varying magnitudes, but had inconsistent effects across models on the sign of the change in implied cloud forcing. The assumed SO 4 emission fraction also had a significant impact on net radiative flux and surface sulfate concentration. Because these properties are not standardized across models this is a source of inter-model diversity typically neglected in model intercomparisons. These results imply a need to ensure that anthropogenic emission injection height and SO 4 emission fraction are accurately and consistently represented in global models.

Ahsan, Hamza [Pacific Northwest National Laborator↗
DOE OSTI2020

Numerical simulation of Li-pellet injection experiments for ELM-pacing in EAST

The injection of light impurity granules into fusion research discharges has shown a great potential for ELM pacing in future nuclear devices. The present work employed a model considering both pellet ablation and transport to systematically study for the first time the evolution of both impurity Li species and target plasma in the edge plasma during single and repeated Li pellet injections, with all initial information extracted from the EAST experiments. The evolutionary distributions of atomic and ionized Li species were presented and show good consistency with experimental CCD camera images. Simulation studies were carried out for single and repeated pellet injections at the outer mid-plane, and statistical uncertainty of ELM pacing rates triggering ELMs is discussed with regard to related injection conditions. It is found that the pressure locally caused by an ELM pacing pellet (with a diameter of 0.6 ~ 0.7 mm) was 1.8–2.4 times its unperturbed magnitude in the EAST shots of interest. Accumulation from repeated pellet injections results in the rise of pedestal height at a high injection frequency and this effect becomes stronger with increasing pellet size. Pressure changes are also evident in a scenario of multiple small pellets per stroke, which could lead to a nonnegligible, probabilistic ELM triggering rate observed experimentally. The effects of other possible factors are also discussed. With the assumption that the ELM trigger rate of a Li pellet of 0.7 mm diameter is 100%, the predicted trigger rates are in good agreement with those observed in experiments. This work can help understand the statistically probabilistic behavior of ELM triggering efficiency observed in previous studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Recent developments on 2D magnetic materials: challenges and opportunities

The emergence of two-dimensional (2D) magnetic materials exhibiting strong magnetization at ultrathin limits above room temperature are promising for miniaturization of devices beyond Moore’s law for future energy efficient nano-electronic devices. Here, the current status, different mechanisms for the existence of magnetism, spin current injection and other magnetic properties of monolayer to few-layers of various 2D magnetic materials are reviewed. Some of the promising applications of these materials are spintronics devices such as spin valves, spin tunnel field-effect transistors, and spin filtering magnetic tunnel junctions. Due to the tunable electronic properties of these 2D materials, it's quite interesting to inject the spin current with suitable ferromagnetic contacts. For instance,black phosphorus is a layered material with a small Schottky barrier height capable of injecting spin current. This review includes many recently explored 2D magnetic materials ranging from exfoliated 2D crystals to CVD grown materials from single to several layers, demonstrating tunable layer dependent magnetic properties. We also explore some of the promising theoretical study based on 2D magnetic compounds such as 2D alkali-based chromium chalcogenides, which shows ferromagnetic as well as semiconducting behavior. The layer-dependent magnetic ordering has been observed in layered compounds like 1T-CrTe 2 , VSe 2 , CrI 3 , and Fe 3 GeTe 2 , which have great potential for the future applications in magnetic based electronic devices. Finally, we emphasize the challenges, opportunities and future directions of the 2D magnetic materials, where new discoveries might have outstanding impact in transformational scientific breakthroughs towards memory, spintronics, optoelectronics and other multifunctional device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Contrasting Stratospheric Smoke Mass and Lifetime From 2017 Canadian and 2019/2020 Australian Megafires: Global Simulations and Satellite Observations

Stratospheric injections of carbonaceous aerosols and combustion gases by extreme wildfires have become increasingly common. Recent “megafires,” particularly large and intense fires, delivered particulate burdens to the lower stratosphere comparable to those of moderate volcanic eruptions. The 2017 Canadian megafire generated four large Pyrocumulonimbi (pyroCbs), injecting up to ≈0.3 Tg of smoke in the lower stratosphere. Even more extreme, the 2019/2020 Australian event produced a pyroCb activity resulting in stratospheric smoke intrusions of ≈1 Tg. To understand their contrasting behavior, we present global climate simulations of the atmospheric response to these events, applying smoke burdens informed by remote observations. Model outcomes, compared to satellite data of smoke transport, reproduce reasonably well the initial plume rise, at 0.2–0.3 km/day, attaining heights of ≈20 km in Canada and above 30 km in Australia. Global dispersal of the plume occurs within about 3 weeks in both cases, consistent with observations. Smoke removal timescales, ≈5 months for the Canadian megafire, agree with remote measurements. During the Australian megafire, observations indicate stratospheric injections three times as large, and models predict comparatively longer smoke lifetimes, ≈16 months. After the latter event, atmospheric optical depths and radiative cooling achieved values close to those measured following the Pinatubo eruption. Sensitivity tests of model assumptions indicate, in accord with prior studies, that smoke burden, injection heights, and black carbon content can determine plume evolution and possible climate impacts. An empirical relation between peak heights of stratospheric plumes and lifetimes is derived that can help assess megafire impacts on the stratosphere, climate and the Earth system

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Simulating Droplet-Resolved Haze and Cloud Chemistry Forming Secondary Organic Aerosols in Turbulent Conditions within Laboratory and Cloud Parcels

Most of our existing knowledge of cloud chemistry in regards to forming secondary organic aerosols (SOA) is based on measurements in bulk aqueous solutions. However, SOA reaction kinetics derived from bulk solution measurements might differ from the kinetics in actual cloud droplets, since turbulent mixing and ionic strengths, and ratio of surface area to volume in individual cloud droplets might vary substantially from bulk solutions in the real atmosphere. Three-dimensional models at various scales have been used to simulate aqueous chemistry. However, most of these models do not resolve turbulence down to the smallest length scales of 1 mm and do not simulate cloud chemistry in individual cloud droplets due to large computational costs. Here we incorporate the formation of isoprene epoxydiol SOA (IEPOX-SOA) in individual droplets within a one-dimensional explicit mixing parcel model (EMPM-Chem). We apply EMPM-Chem to simulate turbulence and droplet-resolved IEPOX-SOA formation using a configuration based on the Michigan Tech Pi chamber. We find that the dissolution of IEPOX gases is weighted more towards larger cloud droplets due to their large liquid water content (compared to smaller droplets), while the conversion of dissolved IEPOX to IEPOX-SOA is much greater within smaller deliquesced haze particles due to their higher acidity and ionic strengths compared to cloud droplets. We also find that as droplet residence times increase in the chamber, e.g., due to increasing ammonium bisulfate seed aerosol injection rates and/or increasing heights of the chamber, formation of IEPOX-SOA increases substantially. Thus, our EMPM-Chem model could be used to design future cloud chambers to maximize SOA production from cloud chemistry. We also apply the EMPM-Chem model to simulate how IEPOX-SOA formation evolves in individual cloud droplets within rising cloudy parcels in the atmosphere. We find that as subsaturated air is entrained into and turbulently mixed with the cloud parcel, evaporation causes a reduction in droplet sizes, which leads to corresponding increases in per droplet ionic strength and acidity. Increased droplet acidity in turn greatly accelerates the kinetics of IEPOX-SOA formation. In conclusion, our results provide key insights into single-cloud-droplet chemistry, suggesting that entrainment mixing may be an important process that increases SOA formation in the real atmosphere.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

The electronic states of ITO–MoS2: Experiment and theory

Abstract We report a combination of experimental results with density functional theory (DFT) calculations to understand electronic structure of indium tin oxide and molybdenum disulfide (ITO–MoS 2 ) interface. Our results indicate ITO and MoS 2 conform an n-type Schottky barrier of c.a. − 1.0 eV due to orbital interactions; formation of an ohmic contact is caused by semiconducting and metal behavior of ITO as a function of crystal plane orientation. ITO introduces energy levels around the Fermi level in all interface models in the Γ-Μ-Κ-Γ path. The resulted Van der Waals interface and the values of Schottky barrier height enhance electron carrier injection. Graphical abstract

López-Galán, Oscar A. (ORCID:0000000292912562)↗