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Final Technical Report for "High-resolution global modeling of the effects of subgrid-scale clouds and turbulence on precipitating cloud systems"

The Multiscale Modeling Framework (MMF) embeds a cloud-resolving model in each grid column of a General Circulation Model (GCM). A MMF model does not need to use a deep convective parameterization, and thereby dispenses with the uncertainties in such parameterizations. However, MMF models grossly under-resolve shallow boundary-layer clouds, and hence those clouds may still benefit from parameterization. In this grant, we successfully created a climate model that embeds a cloud parameterization (“CLUBB”) within a MMF model. This involved interfacing CLUBB’s clouds with microphysics and reducing computational cost. We have evaluated the resulting simulated clouds and precipitation with satellite observations. The chief benefit of the project is to provide a MMF model that has an improved representation of clouds and that provides improved simulations of precipitation.

47 OTHER INSTRUMENTATION↗

Final Technical Report for Award SC0008613

Discovering how aerosol particles, present in the atmosphere in sizes of a few nanometers to hundred micrometers, initiate ice crystal formation represents a great challenge. Atmospheric ice nucleation is important because ice crystals alter the radiative properties of clouds and thus climate, and impact precipitation and thus the hydrological cycle. The difficulty in predicting atmospheric ice formation is attributable at least in part, to the diversity of ice nucleation pathways, the physical and chemical complexity of the ice nucleating particles (INPs), and the relatively small numbers of INPs (compared with all other aerosol particles), sometimes less than one in 100000. These factors in turn makes constraining ice nucleation parameterizations for modeling applications challenging. The majority of airborne particles are known to be organic in nature or contain organic biogenic material. The presence of organic material adds to the complexity of the particles and therefore the predictability of ice nucleation events since the organic species can display different phase states, e.g. liquid or solid, in response to temperature and humidity. The award DE-SC0008613 to PI Prof. Daniel Knopf at Stony Brook University, “Relating the Chemical and Physical Properties of Aerosols to the Water Uptake and Ice Nucleation Potential of Particles Collected During the Carbonaceous Aerosols and Radiative Effects Study (CARES)”, allowed examination of laboratory generated aerosol particles and field-collected particles for their propensity to nucleate ice under typical tropospheric conditions and relate ice nucleation to the physicochemical properties of the particles including their morphology and chemical composition. This in turn allowed for development of ice nucleation parameterizations for implementation in cloud models. The award resulted in 10 peer-reviewed publications and more than 20 seminar and conference presentations. We demonstrated that the rate of immersion freezing, when a particle immersed in an aqueous droplet acts as an ice nucleus (IN), can be predicted by knowledge of the IN particle type present and the droplet’s water activity which is equal to ambient relative humidity. Our water activity based immersion freezing model is successful in predicting freezing data including INPs such as mineral dusts, marine biological material, organic species, and surfactant molecules. Its mathematical simplicity makes it an ideal candidate for implementation in cloud and climate models. Furthermore, we could show that this model can reproduce many past laboratory measurements which were generated using a variety of instruments to study immersion freezing. Lastly, we have demonstrated that this model can also be applied to field collected particles. Currently, this novel physical parameterization of immersion freezing is being implemented in a cloud model. We examined the physicochemical properties and the ice nucleation potential of particles collected during CARES applying a novel experimental method that allows identification of the individual INPs within a large population of particles sampled from an ambient environment. Taking advantage of a variety of micro-spectroscopic techniques, we characterized the composition and morphology of IN and non-IN particles present in the airborne population. We developed a new parameterization for quantifying the mixing state of the entire aerosol populations by introducing a mixing state index. We found that the identified INPs belong to the most common particle-type classes observed in the CARES field samples and as such are not special or rare particles. In other words, the INPs can be shown not to be unique in contrast to the common paradigm of being rare and exceptional. Either there are differences between particles acting as IN and particles not acting as IN which are beyond our current detection limit or nucleation occurs randomly on the surface of any one of these compositionally equivalent particles. These results suggest that total particle surface area of the different particle types present in the aerosol population is also a crucial factor when predicting ice nucleation in an air mass. We also observed that ambient organic aerosol particles can initiate ice nucleation and corroborated these findings using laboratory generated organic particles. These experiments demonstrated that information of the organic phase state is important for predicting the ice nucleation pathway and the ability of an organic particle to participate in atmospheric ice crystal formation. This award resulted in substantial new insights in the processes governing immersion freezing, the role of organic aerosol particles in ice cloud formation, and the importance of the ambient aerosol population for prediction of ice nucleation in an air parcel. These findings have significant implications for modeling and field measurement strategies of atmospheric ice nucleation.

54 ENVIRONMENTAL SCIENCES↗

Development and Rigorous Validation of Modules for Predicting Organic Aerosol CCN Activity from Molecular Properties

The indirect interaction of anthropogenic aerosols with clouds (aerosol indirect forcing) represents one of the main uncertainties in climate projections, and reducing this uncertainty requires improved understanding of the aerosol life cycle, including atmospheric aging and the ability to nucleate cloud droplets or crystals. A key parameter that links the chemical properties of aerosol to its nucleating properties, and ultimately to aerosol indirect forcing, is its hygroscopicity (ability to uptake water). One way to compare and systematize the ability of various chemical compounds or particle types to nucleate cloud drops is via the hygroscopicity parameter κ, which can be used directly in global models to simulate aerosol indirect forcing. In this project we further investigated the relationships between the chemical composition of organic aerosol particles, which are known to be important components of atmospheric particulate matter, and their ability to serve as cloud condensation nuclei (CCN). In particular, we isolated the role of viscosity on κ by applying methods similar to those we used previously in our DOE/ASR research. Our motivation for the focus on viscosity was through its link to particle phase state. Particle phase affects water uptake on timescales relevant to the laboratory and also likely relevant to atmospheric processes, with reduced apparent hygroscopicities for semisolid and solid particles, compared with liquid particles. Water uptake itself affects viscosity, an important feedback that we explored in this project. The objectives of the project were as follows: (1) measure the effects of molecular structure, temperature, and relative humidity on the viscosity of organic aerosol formed via controlled laboratory experiments, (2) measure the effects of organic aerosol viscosity on water uptake and CCN activity above and below water saturation, (3) further develop the κ parameterization of organic aerosol hygroscopicity to include viscosity/phase, and (4) experimentally validate the κ parameterization for organic aerosol with chemical composition ranging from relatively simple to complex. It was proposed that particle viscosity exerts a kinetic control on equilibrium water uptake. High viscosity was expected to delay water uptake based on diffusional limitations. This would manifest itself in reduced observed CCN activity or κ. Understanding the interplay between water content and viscosity (composition control on particle viscosity) and between viscosity and equilibrium water content (diffusional control on water uptake) were the overall science objectives of this grant. Targeted experiments were carried out to test the kinetic control hypothesis. These experiments included studies that explicitly measured the equilibration time scale of water uptake, and experiments that tested the role of viscous particle coatings on the observed CCN activity. From the combined work, it is concluded that mass transfer limitations by glassy organic particles are unlikely to affect cloud droplet activation near laboratory temperatures. This implies that viscosity does not need to be included in parameterizations that link particle chemical composition and κ. A parameterization to predict κ through the UNIFAC group contribution method was developed with previous ASR funding. As planned, this computational module was further developed and validated here through targeted laboratory studies. The computational module has been made available as free software under the GNU public license. A database of κ-values to aid model development has been compiled and is available online via an open access model. In conducting this work, significant effort was made to understand how aerosol composition, including the associated aerosol water content, affects viscosity. This included a study detailing the influence of functional group composition on organic aerosol viscosity. We identified a strong link between volatility and viscosity. Functional groups responsible for low vapor pressure also promote high viscosity. Specifically, carboxylic acid and hydroxyl groups were identified as major contributors to high viscosity. Several studies were carried out to characterize the link between composition and the glass-to-liquid phase transition. Compositions tested include models of organic/inorganic particles and models of complex organic aerosol formed through secondary processes. A simple computational model to predict the amorphous phase diagram was developed and tested. Excellent agreement between model and measurements was obtained for organic/inorganic mixtures. The computational model is simple enough to be included in global model simulations. However, constraints of input parameters such as the Gordon-Taylor constant for binary mixtures for a wide range of complex mixtures have not yet been fully evaluated. Combined, the performed work provides new constraints on the amorphous phase state of organic aerosols.

54 ENVIRONMENTAL SCIENCES↗

Use of Remote Sensing and In-Situ Observations to Develop and Evaluate Improved Representations of Convection and Clouds for the ACME Model

The overachieving goal of the whole CMDV-MCS project is to improve understanding of warm season continental convection and to develop treatments of convection and microphysics capable of representing mesoscale convective systems (MCSs) features in large-scale models. Our tasks for this project contributing to the overachieving goal include: (1) Improve the ice nucleation formulation for MG2 and P3 cloud microphysics schemes; (2) Improve the treatment of subgrid dynamics and thermodynamics driving the ice nucleation in E3SM; and (3) Test the performance of improved ice microphysics in E3SM with observation data. In this project, we have (1) Improved the ice nucleation parameterization for MG2 and P3 in E3SM by implementing two advanced empirical parameterizations with connection to aerosols. The two deterministic heterogeneous ice nucleation parameterizations (i.e., DeMott et al., 2015; Niemand et al., 2012) were merged with the MG2 and P3 cloud microphysics schemes in E3SM. Long-term simulations were conducted to examine the impacts of these new parameterizations on simulated cloud properties; (2) Improved the treatment of subgrid dynamics and thermodynamics driving the ice nucleation in E3SM. We evaluated the double Gaussian PDF of vertical velocity simulated by the Cloud Layers Unified By Binormals (CLUBB) and the sub-column vertical velocity sampled from the Subgrid Importance Latin Hypercube Sampler (SILHS) in E3SM. We introduced the vertical velocity variance induced by topographic gravity waves for ice nucleation and droplet activation; and (3) Tested the performance of improved ice microphysics in E3SM with observation data. We tested the new treatments of ice nucleation in the single column model (SCM) mode for the stratiform mixed-phase clouds observed during 9-10 October 2004 in the DOE ARM Mixed-Phase Arctic Cloud Experiment (M-PACE) and for the convective clouds observed on 20 May 2011 in the Midlatitude Continental Convective Clouds Experiment (MC3E). Modeled ice nucleating particles (INPs) concentrations were compared against observations collected around the globe.

54 ENVIRONMENTAL SCIENCES↗

Stabilized Hyperfoam Modeling of the General Plastics EF4003 (3 PCF) Flexible Foam

Constitutive model parameterizations for the General Plastics EF4003 low density 3 pound per cubic foot are needed for design and qualification purposes in normal and abnormal mechanical simulations. The material is expected to be deformed in two ways: first during preloading, and second under impact conditions of the system (transient dynamic). All analyses are to be performed at room temperature. The goal is to provide the analysis community a robust constitutive model parameterization to represent the compression behavior of the EF4003 foam from small deformations up to massive compressive deformations when the foam is densifying. It is worth noting the EF4003 exhibits anisotropy in its stress-strain behavior between the rise and transverse directions (See figure 2.8c-d) as well as plateau behavior that is very likely to cause material stability issues, due to the buckling transition, (and has historically done so) when using Sandia’s current workhorse models for flexible foams, Hyperfoam and Flex Foam. A Stability-informed Hyperfoam parameterization procedure is developed and executed to calibrate a hyperfoam model for the EF4003 room temperature, transversely loaded data. A rise orientation parameterization was not attempted due to localization in the experiments.

36 MATERIALS SCIENCE↗

High-Resolution Wind Resource Data Set of the Greater Puerto Rico Region

In February 2022, the U.S. Department of Energy and six national laboratories launched the Puerto Rico Grid Resilience and Transitions to 100% Renewable Energy Study (PR100). PR100 aims to provide a comprehensive analysis of possible pathways for Puerto Rico's energy future, with a goal of 100% renewable energy by 2050. As a part of the renewable energy potential assessment in this project, we developed 20 years (2001-2020) of data using a numerical weather prediction (NWP) model for onshore and offshore wind resource assessment for the Puerto Rico. The research steps in developing the long-term wind resource data sets based on the NWP model were: 1. Model wind resource based on the Weather Research and Forecasting (WRF) model. 2. Develop WRF model configurations for Puerto Rico. 3. Test WRF with 11 different physics parameterizations for planetary boundary layer (PBL). 4. Assess WRF output from the different PBL schemes against observations. 5. Select a final model configuration which can produce the modeled wind speed with sufficient accuracy. 6. Produce 20 years wind resource data sets for Puerto Rico region. In the first stage of our framework for developing wind resource data, we developed a WRF model configuration using two nested domains (9 km and 3 km) to cover Puerto Rico and U.S. Virgin Islands and downscale the ERA5 reanalysis data (0.25 degrees x 0.25 degrees; hourly interval) to a 3-km domain. For the second stage, we implemented one-year simulations focused on using 11 different PBL physics parameterizations to find a combination of WRF physics parameterizations that could provide accurately modeled wind speed for Puerto Rico. We also analyzed the sensitivity of the modeled wind speed to PBL schemes for onshore and offshore locations. The WRF output resulting from the 11 WRF experiments using different PBL parameterizations were evaluated against observations obtained from the National Data Buoy Center (NDBC) as well as at hub height for a location for which measurements were available. A final model setup selected through the validation with observational data was used to produce 20 years of data with 3-km spatial and 5-minute temporal resolution. The WRF model output was post-processed to include wind profiles and basic atmospheric variables in a format that can be easily used for downstream modeling. The 20 years of wind resource data will be made available through NREL and support the estimation of wind energy development costs for the PR100 study.

17 WIND ENERGY↗

A Physically Based Framework for Modelling the Organic Fractionation of Sea Spray Aerosol from Bubble Film Langmuir Equilibria

The presence of a large fraction of organic matter in primary sea spray aerosol (SSA) can strongly affect its cloud condensation nuclei activity and interactions with marine clouds. Global climate models require new parameterizations of the SSA composition in order to improve the representation of these processes. Existing proposals for such a parameterization use remotely-sensed chlorophyll-a concentrations as a proxy for the biogenic contribution to the aerosol. However, both observations and theoretical considerations suggest that existing relationships with chlorophyll-a, derived from observations at only a few locations, may not be representative for all ocean regions. We introduce a novel framework for parameterizing the fractionation of marine organic matter into SSA based on a competitive Langmuir adsorption equilibrium at bubble surfaces. Marine organic matter is partitioned into classes with differing molecular weights, surface excesses, and Langmuir adsorption parameters. The classes include a lipid-like mixture associated with labile dissolved organic carbon (DOC), a polysaccharide-like mixture associated primarily with semi-labile DOC, a protein-like mixture with concentrations intermediate between lipids and polysaccharides, a processed mixture associated with recalcitrant surface DOC, and a deep abyssal humic-like mixture. Box model calculations have been performed for several cases of organic adsorption to illustrate the underlying concepts. We then apply the framework to output from a global marine biogeochemistry model, by partitioning total dissolved organic carbon into several classes of macromolecule. Each class is represented by model compounds with physical and chemical properties based on existing laboratory data. This allows us to globally map the predicted organic mass fraction of the nascent submicron sea spray aerosol. Predicted relationships between chlorophyll-\textit{a} and organic fraction are similar to existing empirical parameterizations, but can vary between biologically productive and non-productive regions, and seasonally within a given region. Major uncertainties include the bubble film thickness at bursting and the variability of organic surfactant activity in the ocean, which is poorly constrained. In addition, marine colloids and cooperative adsorption of polysaccharides may make important contributions to the aerosol, but are not included here. This organic fractionation framework is an initial step towards a closer linking of ocean biogeochemistry and aerosol chemical composition in Earth system models. Future work should focus on improving constraints on model parameters through new laboratory experiments or through empirical fitting to observed relationships in the real ocean and atmosphere, as well as on atmospheric implications of the variable composition of organic matter in sea spray.

bubble film↗

Integrating laboratory and field data to quantify the immersion freezing ice nucleation activity of mineral dust particles

Data from both laboratory studies and atmospheric measurements are used to develop an empirical parameterization for the immersion freezing activity of natural mineral dust particles. Measurements made with the Colorado State University (CSU) continuous flow diffusion chamber (CFDC) when processing mineral dust aerosols at a nominal 105% relative humidity with respect to water (RH w ) are taken as a measure of the immersion freezing nucleation activity of particles. Ice active frozen fractions vs. temperature for dusts representative of Saharan and Asian desert sources were consistent with similar measurements in atmospheric dust plumes for a limited set of comparisons available. The parameterization developed follows the form of one suggested previously for atmospheric particles of non-specific composition in quantifying ice nucleating particle concentrations as functions of temperature and the total number concentration of particles larger than 0.5 μm diameter. Such an approach does not explicitly account for surface area and time dependencies for ice nucleation, but sufficiently encapsulates the activation properties for potential use in regional and global modeling simulations, and possible application in developing remote sensing retrievals for ice nucleating particles. A calibration factor is introduced to account for the apparent underestimate (by approximately 3, on average) of the immersion freezing fraction of mineral dust particles for CSU CFDC data processed at an RH w of 105% vs. maximum fractions active at higher RH w . Instrumental factors that affect activation behavior vs. RH w in CFDC instruments remain to be fully explored in future studies. Nevertheless, the use of this calibration factor is supported by comparison to ice activation data obtained for the same aerosols from Aerosol Interactions and Dynamics of the Atmosphere (AIDA) expansion chamber cloud parcel experiments. Further comparison of the new parameterization, including calibration correction, to predictions of the immersion freezing surface active site density parameterization for mineral dust particles, developed separately from AIDA experimental data alone, shows excellent agreement for data collected in a descent through a Saharan aerosol layer. These studies support the utility of laboratory measurements to obtain atmospherically relevant data on the ice nucleation properties of dust and other particle types, and suggest the suitability of considering all mineral dust as a single type of ice nucleating particle as a useful first-order approximation in numerical modeling investigations.

54 ENVIRONMENTAL SCIENCES↗

Integrating CVMix into GOTM (v6.0): a consistent framework for testing, comparing, and applying ocean mixing schemes

Abstract. The General Ocean Turbulence Model (GOTM) is a one-dimensional water column model, including a set of state-of-the-art turbulence closure models, and has widely been used in various applications in the ocean modeling community. Here, we extend GOTM to include a set of newly developed ocean surface vertical mixing parameterizations of Langmuir turbulence via coupling with the Community Vertical Mixing Project (CVMix). A Stokes drift module is also implemented in GOTM to provide the necessary ocean surface waves information to the Langmuir turbulence parameterizations, as well as to facilitate future development and evaluation of new Langmuir turbulence parameterizations. In addition, a streamlined workflow with Python and Jupyter notebooks is also described, enabled by the newly developed and more flexible configuration capability of GOTM. The newly implemented Langmuir turbulence parameterizations are evaluated against theoretical scalings and available observations in four test cases, including an idealized wind-driven entrainment case and three realistic cases at Ocean Station Papa, the northern North Sea, and the central Baltic Sea, and compared with the existing general length scale scheme in GOTM. The results are consistent with previous studies. This development extends the capability of GOTM towards including the effects of ocean surface waves and provides useful toolsets for the ocean modeling community to further study the effects of Langmuir turbulence in a broader scope.

58 GEOSCIENCES↗

A protocol for calculating basal melt rates in the ISMIP6 Antarctic ice sheet projections

Climate model projections have previously been used to compute ice shelf basal melt rates in ice sheet models, but the strategies employed – e.g., ocean input, parameterization, calibration technique, and corrections – have varied widely and are often ad hoc. Here, a methodology is proposed for the calculation of circum-Antarctic basal melt rates for floating ice, based on climate models, that is suitable for ISMIP6, the Ice Sheet Model Intercomparison Project for CMIP6 (6th Coupled Model Intercomparison Project). The past and future evolution of ocean temperature and salinity is derived from a climate model by estimating anomalies with respect to the modern day, which are added to a present-day climatology constructed from existing observational datasets. Temperature and salinity are extrapolated to any position potentially occupied by a simulated ice shelf. A simple formulation is proposed for a basal melt parameterization in ISMIP6, constrained by the observed temperature climatology, with a quadratic dependency on either the nonlocal or local thermal forcing. Two calibration methods are proposed: (1) based on the mean Antarctic melt rate (MeanAnt) and (2) based on melt rates near Pine Island's deep grounding line (PIGL). Future Antarctic mean melt rates are an order of magnitude greater in PIGL than in MeanAnt. The PIGL calibration and the local parameterization result in more realistic melt rates near grounding lines. PIGL is also more consistent with observations of interannual melt rate variability underneath Pine Island and Dotson ice shelves. This work stresses the need for more physics and less calibration in the parameterizations and for more observations of hydrographic properties and melt rates at interannual and decadal timescales.

54 ENVIRONMENTAL SCIENCES↗

Comparison of Mesoscale Model Setups for Offshore Wind Resource Assessment: A New Jersey Case Study

As the offshore wind energy industry begins to emerge on the U.S. northeast coast, there is an urgent need for an accurate characterization of the offshore wind resource. The offshore regime features various resource characteristics not seen onshore, including frequent coastal low-level jets, non-steady surface conditions (e.g. waves), complex air-sea and land-sea interactions, and coastal mesoscale circulations (e.g. sea breeze). An accurate characterization of these phenomena in mesoscale models is critical to support accurate energy production estimates and forecasting for future offshore wind farms. However, a robust validation of mesoscale model performance in the offshore U.S. has been limited due to sparse data and difficulty obtaining offshore measurements. Consequently, it is unclear how mesoscale models perform offshore and which suite of parameterizations and input data are best suited for accurate resource characterization. To begin addressing this knowledge gap, the National Renewable Energy Laboratory, in collaboration with the Rutgers Center for Ocean Observing Leadership, conducted a mesoscale model validation campaign in the offshore environment. The Weather Research and Forecasting (WRF) model was assessed and the New Jersey offshore coastal area served as the validation domain. An ensemble of WRF simulations conducted over a one-year period sampled from a range of model setups, including different reanalysis and forecast data inputs, sea surface temperature data inputs, planetary boundary layer parameterizations, and WRF versions. The performance of each ensemble member was validated against a network of observations including offshore floating lidars, coastal met towers, offshore platform measurements, and offshore buoys. Model performance was assessed on annual, seasonal, and diurnal scales with particular emphasis on the vertical wind speed profile and temperature stratification. Preliminary results from this validation work will be presented here. The key WRF inputs and parameters driving changes in the modeled wind resource will be discussed and preliminary recommendations on WRF setups for offshore wind resource modeling will be proposed. The application of this validation exercise to other proposed offshore wind energy areas in the U.S. will also be discussed. mesoscale circulations (e.g. sea breeze). An accurate characterization of these phenomena in mesoscale models is critical to support accurate energy production estimates and forecasting for future offshore wind farms. However, a robust validation of mesoscale model performance in the offshore U.S. has been limited due to sparse data and difficulty obtaining offshore measurements. Consequently, it is unclear how mesoscale models perform offshore and which suite of parameterizations and input data are best suited for accurate resource characterization. To begin addressing this knowledge gap, the National Renewable Energy Laboratory, in collaboration with the Rutgers Center for Ocean Observing Leadership, conducted a mesoscale model validation campaign in the offshore environment. The Weather Research and Forecasting (WRF) model was assessed and the New Jersey offshore coastal area served as the validation domain. An ensemble of WRF simulations conducted over a one-year period sampled from a range of model setups, including different reanalysis and forecast data inputs, sea surface temperature data inputs, planetary boundary layer parameterizations, and WRF versions. The performance of each ensemble member was validated against a network of observations including offshore floating lidars, coastal met towers, offshore platform measurements, and offshore buoys. Model performance was assessed on annual, seasonal, and diurnal scales with particular emphasis on the vertical wind speed profile and temperature stratification. Preliminary results from this validation work will be presented here. The key WRF inputs and parameters driving changes in the modeled wind resource will be discussed and preliminary recommendations on WRF setups for offshore wind resource modeling will be proposed. The application of this validation exercise to other proposed offshore wind energy areas in the U.S. will also be discussed.

17 WIND ENERGY↗

Techno-Economic Analysis and Life Cycle Assessment for Guiding Bioenergy Pathway Development

The Center for Bioenergy Innovation (CBI) is a bioenergy research center recently launched by the U.S. Department of Energy Office of Science's Biological and Environmental Research program. CBI's objective is to enable innovations across the bioenergy supply chain through development of poplar and switchgrass phenotypes, microorganisms for consolidated bio-processing (CBP), in which biomass fermentation and conversion is accomplished in a single unit operation, and lignin valorization processes. In addition to basic science, CBI's activities involve the application of techno-economic analysis (TEA) and life cycle assessment (LCA) to the bioenergy pathways under study. TEA and LCA is used to quantify the impacts that research and development breakthroughs have on the economic viability and sustainability of a bioenergy pathway, and to identify drivers for reducing costs and improving sustainability through targeted research efforts. Combining TEA and LCA allows for understanding the economic and sustainability benefits and trade-offs of these integrated bioenergy systems. The focus of this presentation is a parameterized, integrated TEA-LCA model, which will be discussed along with an application to bioenergy pathways currently under study. The model combines data and information developed by CBI researchers into a superstructure of potential bioenergy pathways and their life cycles. Model parameters include feedstock species and phenotype, farming, harvesting, storage and transportation practices, and the microbes used for biomass conversion and lignin valorization, among others. The parameterized TEA-LCA model allows for the rapid quantification of pathway economic and sustainability metrics such as minimum fuel selling price, payback period, fossil fuel consumption and net greenhouse gas emissions. To demonstrate the model, economic and sustainability metrics for a bioenergy pathway utilizing CBP will be quantified and compared to the same metrics for a conventional bioenergy pathway. Results of the comparison will be used to identify and prioritize high-impact research areas within the CBP pathway. fermentation and conversion is accomplished in a single unit operation, and lignin valorization processes. In addition to basic science, CBI's activities involve the application of techno-economic analysis (TEA) and life cycle assessment (LCA) to the bioenergy pathways under study. TEA and LCA is used to quantify the impacts that research and development breakthroughs have on the economic viability and sustainability of a bioenergy pathway, and to identify drivers for reducing costs and improving sustainability through targeted research efforts. Combining TEA and LCA allows for understanding the economic and sustainability benefits and trade-offs of these integrated bioenergy systems. The focus of this presentation is a parameterized, integrated TEA-LCA model, which will be discussed along with an application to bioenergy pathways currently under study. The model combines data and information developed by CBI researchers into a superstructure of potential bioenergy pathways and their life cycles. Model parameters include feedstock species and phenotype, farming, harvesting, storage and transportation practices, and the microbes used for biomass conversion and lignin valorization, among others. The parameterized TEA-LCA model allows for the rapid quantification of pathway economic and sustainability metrics such as minimum fuel selling price, payback period, fossil fuel consumption and net greenhouse gas emissions. To demonstrate the model, economic and sustainability metrics for a bioenergy pathway utilizing CBP will be quantified and compared to the same metrics for a conventional bioenergy pathway. Results of the comparison will be used to identify and prioritize high-impact research areas within the CBP pathway.

09 BIOMASS FUELS↗

Identification of Life Models for Li-Ion Batteries Using Penalized Regression and Bilevel Optimization

Reduced-order physics-based life models are extremely useful for rapidly predicting battery state-of-health and for simulating battery lifetime in arbitrary aging conditions. However, identification of well-parameterized models is difficult. This is because, for maximum usefulness in predicting lifetime under a variety of conditions, aging test data exhibits many degradation mechanisms, which all need to be accurately modeled. However, because aging tests are time-consuming and expensive, especially for large-format batteries, a minimum of tests are conducted while probing many stress factors. Building a well-parameterized model is then very challenging: an under-parameterized model will neglect critical degradation modes, and an over-parameterized model will extrapolate poorly to new testing conditions. To complicate this matter, the functional form of the model for any individual degradation rate can be very difficult to identify. In this work, the statistical tools of penalized regression and bilevel optimization are used to help identify both the functional forms of and optimize the parameters of reduced-order life models, accelerating identification of robust models. Model robustness is demonstrated through traditional statistics methods of cross-validation and sensitivity analysis, uncertainty quantification through bootstrap resampling and Monte-Carlo simulation, and simulation of real-world use cases.

47 OTHER INSTRUMENTATION↗

Yet another parameter-free shape optimization method

The use of node coordinates as design variables in shape optimization offers a larger design space than computer-aided design (CAD)-based shape parameterizations. It also allows for the optimization of legacy designs, i.e., a finite element mesh from an existing design can be readily optimized to meet new performance requirements without involving a CAD model. However, it is well known that the node coordinate parameterization method is fraught with numerical difficulties, which makes it impractical to use. This has led to several of “parameter-free” shape optimization methods that seek the advantages and avoid the pitfalls of the naïve node coordinate parameterization method. These methods come in two main varieties: sensitivity filtering (or gradient smoothing) and consistent filtering. The latter is analogous to the density filter method used in topology optimization (TO). In this work, we use the PDE filter from TO and energy-based filters to implement consistent shape optimization filtering schemes easily and efficiently. Numerical experiments demonstrate that consistent methods are more robust than sensitivity filtering methods.

42 ENGINEERING↗

Turbulent kinetics of a large wind farm and their impact in the neutral boundary layer

High-resolution large-eddy simulation of the flow over a large wind farm (64 wind turbines) is performed using the HIGRAD/FIRETEC-WindBlade model, which is a high-performance computing wind turbine–atmosphere interaction model that uses the Lagrangian actuator line method to represent rotating turbine blades. These high-resolution large-eddy simulation results are used to parameterize the thrust and power coefficients that contain information about turbine interference effects within the wind farm. Those coefficients are then incorporated into the WRF (Weather Research and Forecasting) model in order to evaluate interference effects in larger-scale models. In the high-resolution WindBlade wind farm simulation, insufficient distance between turbines creates the interference between turbines, including significant vertical variations in momentum and turbulent intensity. The characteristics of the wake are further investigated by analyzing the distribution of the vorticity and turbulent intensity. Quadrant analysis in the turbine and post-turbine areas reveals that the ejection motion induced by the presence of the wind turbines is dominant compared to that in the other quadrants, indicating that the sweep motion is increased at the location where strong wake recovery occurs. Regional-scale WRF simulations reveal that although the turbulent mixing induced by the wind farm is partly diffused to the upper region, there is no significant change in the boundary layer depth. The velocity deficit does not appear to be very sensitive to the local distribution of turbine coefficients. However, differences of about 5% on parameterized turbulent kinetic energy were found depending on the turbine coefficient distribution. Furthermore, turbine coefficients that consider interference in the wind farm should be used in wind farm parameterization for larger-scale models to better describe sub-grid scale turbulent processes.

17 WIND ENERGY↗

The Interaction Between Boundary Layer and Convection Schemes in a WRF Simulation of Post Cold Frontal Clouds Over the ARM East North Atlantic Site

Abstract The correct representation of low‐level midlatitude clouds found in the wake of cold fronts strongly relies on the representation of planetary boundary layer (PBL) and convection processes, which are typically parameterized separately in numerical models. Using the Weather Research and Forecasting Model (WRF), this study investigates how distinct pairs of PBL and convection parameterization schemes represent cloud fraction in the post cold frontal region. The simulations focus on the region of the Department of Energy Atmospheric Radiation Measurement (ARM) Eastern North Atlantic observation site in the Azores Islands in the wake of a cold front that passed on 25 December 2015. Different PBL and convection schemes are combined to create 12 distinct configurations. The main differences between the selected physical parameterizations are the strength of vertical mixing and the entrainment. The simulations produce a wide range of cloud fractions, where some configurations significantly underestimate while others clearly overestimate satellite and surface‐based estimates of cloud fraction. A skill score is used to quantitatively assess the performance of each configuration with respect to ground‐based radar data. The key processes that are found to significantly impact the cloud fraction distribution are the strength of the PBL decoupling, the vertical wind shear, entrainment and detrainment rates in shallow convection, and the occurrence of drizzle. This indicates that to successfully simulate post cold frontal clouds, modeled physics must balance strong internal vertical mixing and weak exchange with the free troposphere. For this case study, cloud fraction was more sensitive to the choice of convection scheme than PBL scheme.

54 ENVIRONMENTAL SCIENCES↗

Improving Time Step Convergence in an Atmosphere Model With Simplified Physics: The Impacts of Closure Assumption and Process Coupling

Convergence testing is a common practice in the development of dynamical cores of atmospheric models but is not as often exercised for the parameterization of sub-grid physics. An earlier study revealed that the stratiform cloud parameterizations in several predecessors of the Energy Exascale Earth System Model (E3SM) showed strong time-step sensitivity and slower-than-expected convergence when the model's time step was systematically refined. In this work, a simplified atmosphere model is configured that consists of the spectral-element dynamical core of the E3SM atmosphere model coupled with a large-scale condensation parameterization based on commonly used assumptions. This simplified model also resembles E3SM and its predecessors in the numerical implementation of process coupling and shows poor time-step convergence in short ensemble tests. We present a formal error analysis to reveal the expected time-step convergence rate and the conditions for obtaining such convergence. Numerical experiments are conducted to investigate the root causes of convergence problems. We show that revisions in the process coupling and closure assumption help to improve convergence in short simulations using the simplified model; the same revisions applied to a full atmosphere model lead to significant changes in the simulated long-term climate. This work demonstrates that causes of convergence issues in atmospheric simulations can be understood by combining analyses from physical and mathematical perspectives. Addressing convergence issues can help to obtain a discrete model that is more consistent with the intended representation of the physical phenomena.

54 ENVIRONMENTAL SCIENCES↗

Sub-Cloud Turbulence Explains Cloud-Base Updrafts for Shallow Cumulus Ensembles: First Observational Evidence

Sub-cloud turbulent kinetic energy has been used to parameterize the cloud-base updraft velocity (w b ) in cumulus parameterizations. The validity of this idea has never been proved in observations. Instead, it was challenged by recent Doppler Lidar observations showing a poor correlation between the two. We argue that the low correlation is likely caused by the difficulty of a fixed-point Lidar to measure ensemble properties of cumulus fields. Taking advantage of the stationarity and ergodicity of early afternoon convection, we developed a Lidar sampling methodology to measure w b of a shallow cumulus (ShCu) ensemble (not a single ShCu). By analyzing 128 ShCu ensembles over the Southern Great Plains, we show that the ensemble properties of sub-cloud turbulence explain nearly half of the variability in ensemble-mean wb, demonstrating the ability of sub-cloud turbulence to dictate w b . Lastly, the derived empirical formulas will be useful for developing cumulus parameterizations and satellite inference of w b .

54 ENVIRONMENTAL SCIENCES↗