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DOE OSTI2025

JAX-CanVeg: A Differentiable Land Surface Model

Land surface models consider the exchange of water, energy, and carbon along the soil-canopy-atmosphere continuum, which is challenging to model due to their complex interdependency and associated challenges in representing and parameterizing them. Differentiable modeling provides a new opportunity to capture these complex interactions by seamlessly hybridizing process-based models with deep neural networks (DNNs), benefiting both worlds, that is, the physical interpretation of process-based models and the learning power of DNNs. Here, we developed a differentiable land model, JAX-CanVeg. The new model builds on the legacy CanVeg by incorporating advanced functionalities through JAX in the graphic processing unit support, automatic differentiation, and integration with DNNs. We demonstrated JAX-CanVeg's hybrid modeling capability by applying the model at four flux tower sites with varying aridity. To this end, we developed a hybrid version of the Ball-Berry equation that emulates the water stress impact on stomatal closure to explore the capability of the hybrid model in (a) improving the simulations of latent heat fluxes (LE) and net ecosystem exchange (NEE), (b) improving the optimization trade-off when learning observations of both LE and NEE, and (c) benefiting a multi-layer canopy model setup. Our results show that the proposed hybrid model improved the simulations of LE and NEE at all sites, with an improved optimization trade-off over the process-based model. Additionally, the multi-layer canopy set benefited hybrid modeling at some sites. Anchored in differentiable modeling, our study provides a new avenue for modeling land-atmosphere interactions by leveraging the benefits of both data-driven learning and process-based modeling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Machine learning Frenkel Hamiltonian parameters to accelerate simulations of exciton dynamics

In this manuscript, we develop multiple machine learning (ML) models to accelerate a scheme for parameterizing site-based models of exciton dynamics from all-atom configurations of condensed phase sexithiophene systems. This scheme encodes the details of a system’s specific molecular morphology in the correlated distributions of model parameters through the analysis of many single-molecule excited-state electronic-structure calculations. These calculations yield excitation energies for each molecule in the system and the network of pair-wise intermolecular electronic couplings. In this work, we demonstrate that the excitation energies can be accurately predicted using a kernel ridge regression (KRR) model with Coulomb matrix featurization. We present two ML models for predicting intermolecular couplings. The first one utilizes a deep neural network and bi-molecular featurization to predict the coupling directly, which we find to perform poorly. The second one utilizes a KRR model to predict unimolecular transition densities, which can subsequently be analyzed to compute the coupling. We find that the latter approach performs excellently, indicating that an effective, generalizable strategy for predicting simple bimolecular properties is through the indirect application of ML to predict higher-order unimolecular properties. Such an approach necessitates a much smaller feature space and can incorporate the insight of well-established molecular physics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Reexamination of the State of the Art Cloud Modeling Shows Real Improvements

Following up on an almost thirty year long history of International Cloud Modeling Workshops, that started out with a meeting in Irsee, Germany in 1985, the 8th International Cloud Modeling Workshop was held in July 2012 in Warsaw, Poland. The workshop, hosted by the Institute of Geophysics at the University of Warsaw, was organized by Szymon Malinowski and his local team of students and co-chaired by Wojciech Grabowski (NCAR/MMM) and Andreas Muhlbauer (University of Washington). International Cloud Modeling Workshops have been held traditionally every four years typically during the week before the International Conference on Clouds and Precipitation (ICCP) . Rooted in the World Meteorological Organization’s (WMO) weather modification program, the core objectives of the Cloud Modeling Workshop have been centered at the numerical modeling of clouds, cloud microphysics, and the interactions between cloud microphysics and cloud dynamics. In particular, the goal of the workshop is to provide insight into the pertinent problems of today’s state-of-the-art of cloud modeling and to identify key deficiencies in the microphysical representation of clouds in numerical models and cloud parameterizations. In recent years, the workshop has increasingly shifted the focus toward modeling the interactions between aerosols and clouds and provided case studies to investigate both the effects of aerosols on clouds and precipitation as well as the impact of cloud and precipitation processes on aerosols. This time, about 60 (?) scientists from about 10 (?) different countries participated in the workshop and contributed with discussions, oral and poster presentations to the workshop’s plenary and breakout sessions. Several case leaders contributed to the workshop by setting up five observationally-based case studies covering a wide range of cloud types, namely, marine stratocumulus, mid-latitude squall lines, mid-latitude cirrus clouds, Arctic stratus and winter-time orographic clouds and precipitation. Interested readers are encouraged to visit the workshop website at http://www.atmos.washington.edu/~andreasm/workshop2012/ and browse through the list of case studies. The web page also provides a detailed list of participants and the workshop agenda. Aside from contributed oral and poster presentations during the workshop’s plenary sessions, parallel breakout sessions focused on presentations and discussions of the individual cases. A short summary and science highlights from each of the cases is presented below.

Cloud↗
DOE OSTI2020

Azimuthally averaged wind and thermodynamic structures of tropical cyclones in global climate models and their sensitivity to horizontal resolution

Characteristics of tropical cyclones (TCs) in global climate models (GCMs) are known to be influenced by details of the model configurations, including horizontal resolution and parameterization schemes. Understanding model-to-model differences in TC characteristics is a prerequisite for reducing uncertainty in future TC activity projections by GCMs. This study performs a process-level examination of TC structures in eight GCM simulations that span a range of horizontal resolutions from 1° to 0.25°. A recently developed set of process-oriented diagnostics is used to examine the azimuthally averaged wind and thermodynamic structures of the GCM-simulated TCs. Results indicate that the inner-core wind structures of simulated TCs are more strongly constrained by the horizontal resolutions of the models than are the thermodynamic structures of those TCs. As expected, the structures of TC circulations become more realistic with smaller horizontal grid spacing, such that the radii of maximum wind (RMW) become smaller, and the maximum vertical velocities occur off the center. However, the RMWs are still too large, especially at higher intensities, and there are rising motions occurring at the storm centers, inconsistently with observations. The distributions of precipitation, moisture, radiative and surface turbulent heat fluxes around TCs are diverse, even across models with similar horizontal resolutions. At the same horizontal resolution, models that produce greater rainfall in the inner-core regions tend to simulate stronger TCs. Further, when TCs are weak, the radial gradient of net column radiative flux convergence is comparable to that of surface turbulent heat fluxes, emphasizing the importance of cloud-radiative feedbacks during the early developmental phases of TCs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

VR-SCOSMO: A smooth conductor-like screening model with charge-dependent radii for modeling chemical reactions

To better represent the solvation effects observed along reaction pathways, and of ionic species in general, a charge-dependent variable-radii smooth conductor-like screening model (VR-SCOSMO) is developed. This model is implemented and parameterized with a third order density-functional tight binding quantum model, DFTB3/3OB-OPhyd, a quantum method which was developed for organic and biological compounds, utilizing a specific parameterization for phosphate hydrolysis reactions. Unlike most other applications with the DFTB3/3OB model, an auxiliary set of atomic multipoles is constructed from the underlying DFTB3 density matrix which is used to interact the solute with the solvent response surface. The resulting method is variational, produces smooth energies, and has analytic gradients. As a baseline, a conventional SCOSMO model with fixed radii is also parameterized. The SCOSMO and VR-SCOSMO models shown have comparable accuracy in reproducing neutral-molecule absolute solvation free energies; however, the VR-SCOSMO model is shown to reduce the mean unsigned errors (MUEs) of ionic compounds by half (about 2-3 kcal/mol). The VR-SCOSMO model presents similar accuracy as a charge-dependent Poisson-Boltzmann model introduced by Hou et al. [J. Chem. Theory Comput. 6, 2303 (2010)]. VR-SCOSMO is then used to examine the hydrolysis of trimethylphosphate and seven other phosphoryl transesterification reactions with different leaving groups. Two-dimensional energy landscapes are constructed for these reactions and calculated barriers are compared to those obtained from ab initio polarizable continuum calculations and experiment. Results of the VR-SCOSMO model are in good agreement in both cases, capturing the rate-limiting reaction barrier and the nature of the transition state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Evaluation of the wind farm parameterization in the Weather Research and Forecasting model (version 3.8.1) with meteorological and turbine power data

Forecasts of wind-power production are necessary to facilitate the integration of wind energy into power grids, and these forecasts should incorporate the impact of wind-turbine wakes. Our paper focuses on a case study of four diurnal cycles with significant power production, and assesses the skill of the wind farm parameterization (WFP) distributed with the Weather Research and Forecasting (WRF) model version 3.8.1, as well as its sensitivity to model configuration. After validating the simulated ambient flow with observations, we quantify the value of the WFP as it accounts for wake impacts on power production of downwind turbines. We also illustrate with statistical significance that a vertical grid with approximately 12 m vertical resolution is necessary for reproducing the observed power production. Further, the WFP overestimates wake effects and hence underestimates downwind power production during high wind speed, highly stable, and low turbulence conditions. We also find the WFP performance is independent of the number of wind turbines per model grid cell and the upwind–downwind position of turbines. Rather, the ability of the WFP to predict power production is most dependent on the skill of the WRF model in simulating the ambient wind speed.

17 WIND ENERGY↗
DOE OSTI2019

Towards Unifying the Planetary Boundary Layer and Shallow Convection in CAM5 with the Eddy-Diffusivity/Mass-Flux Approach

The modular structure of the boundary layer and convection parameterizations in atmospheric models have long been affecting the numerical representation of subgrid-scale motions and their mutual interactions. A promising alternative, the eddy-diffusivity/mass-flux approach (EDMF), has the potential for unifying the existing formulations into a consistent scheme and improving some of the long-standing issues. This study documents a step towards developing such a unified approach by implementing a stochastic multi-plume EDMF scheme into the Community Atmosphere Model (Version 5.0). Its performance in single-column mode is evaluated against the control parameterization and large-eddy simulation (LES) for two benchmark cases: marine and continental shallow convection. Overall, the results for the two parameterizations agree well with each other and with LES in terms of mean profiles of moist conserved variables and their vertical fluxes, as well as the updraft properties. However, systematic differences between the two schemes, especially for transient continental convection, are also documented. Using EDMF helps improve some of the parameterized features of shallow convection. In particular, for the highest tested vertical resolution, the EDMF cloud base and top heights and the vertical fluxes of energy and water are remarkably close to LES.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Accounting for herbaceous communities in process‐based models will advance our understanding of “grassy” ecosystems

Abstract Grassland and other herbaceous communities cover significant portions of Earth's terrestrial surface and provide many critical services, such as carbon sequestration, wildlife habitat, and food production. Forecasts of global change impacts on these services will require predictive tools, such as process‐based dynamic vegetation models. Yet, model representation of herbaceous communities and ecosystems lags substantially behind that of tree communities and forests. The limited representation of herbaceous communities within models arises from two important knowledge gaps: first, our empirical understanding of the principles governing herbaceous vegetation dynamics is either incomplete or does not provide mechanistic information necessary to drive herbaceous community processes with models; second, current model structure and parameterization of grass and other herbaceous plant functional types limits the ability of models to predict outcomes of competition and growth for herbaceous vegetation. In this review, we provide direction for addressing these gaps by: (1) presenting a brief history of how vegetation dynamics have been developed and incorporated into earth system models, (2) reporting on a model simulation activity to evaluate current model capability to represent herbaceous vegetation dynamics and ecosystem function, and (3) detailing several ecological properties and phenomena that should be a focus for both empiricists and modelers to improve representation of herbaceous vegetation in models. Together, empiricists and modelers can improve representation of herbaceous ecosystem processes within models. In so doing, we will greatly enhance our ability to forecast future states of the earth system, which is of high importance given the rapid rate of environmental change on our planet.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Coupling Warm Rain With an Eddy Diffusivity/Mass Flux Parameterization: 2. Sensitivities and Comparison to Observations

Abstract This is the second part of the description and validation of the coupling of a warm‐rain microphysics scheme to a stochastic multi‐plume eddy‐diffusivity/mass‐flux parameterization. Part 1 provides the model description and initial validation of the parameterization in a single column model (SCM) against large eddy simulations. This manuscript provides additional comparisons against satellite observations of 500 unique simulation cases, an analysis of model parameter‐based sensitivities in those 500 cases, and an evaluation of the idealized LES case study paradigm for parameterization development. The SCM is forced by a weather reanalysis in the subtropical northeast Pacific region characterized by the stratocumulus‐to‐cumulus cloud transition. 18 scalar outputs are examined to identify the sensitivities to 22 of the model's parameters. The model is highly sensitive to parameters that determine the behavior of convective plumes, which collectively lead to the most sensitivity in 13 of the 18 outputs. Only a few parameters contribute sensitivities that are not highly correlated with those of other parameters. While forcing the model with two canonical field campaign cases results in similar picture of which parameters lead to high sensitivity in model outputs, the sensitivity magnitudes can be overestimated compared to when the model is forced by weather reanalyzes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Boreal Winter MJO Teleconnection in the Community Atmosphere Model Version 5 with the Unified Convection Parameterization

The Madden-Julian Oscillation (MJO), the dominant mode of tropical intraseasonal variability, influences weather and climate in the extratropics through atmospheric teleconnection. In this study, two simulations using the Community Atmosphere Model version 5 (CAM5) - one with the default shallow and deep convection schemes and the other with the Unified Convection scheme (UNICON) - are employed to examine the impacts of cumulus parameterizations on the simulation of the boreal wintertime MJO teleconnection in the Northern Hemisphere. We demonstrate that the UNICON substantially improves the MJO teleconnection. When the UNICON is employed, the simulated circulation anomalies associated with the MJO better resemble the observed counterpart, compared to the simulation with the default convection schemes. Quantitatively, the pattern correlation for the 300-hPa geopotential height anomalies between the simulations and observation increases from 0.07 for the default schemes to 0.54 for the UNICON. These circulation anomalies associated with the MJO further help to enhance the surface air temperature and precipitation anomalies over North America, although room for improvement is still evident. Initial value calculations suggest that the realistic MJO teleconnection with the UNICON is not attributed to the changes in the background wind, but primarily to the improved tropical convective heating associated with the MJO.

Yoo, Changhyun↗
DOE OSTI2015

Simulation of atmospheric temperature effects on cosmic ray muon flux

The collision between a cosmic ray and an atmosphere nucleus produces a set of secondary particles, which will decay or interact with other atmosphere elements. This set of events produced a primary particle is known as an extensive air shower (EAS) and is composed by a muonic, a hadronic and an electromagnetic component. The muonic flux, produced mainly by pions and kaons decays, has a dependency with the atmosphere’s effective temperature: an increase in the effective temperature results in a lower density profile, which decreases the probability of pions and kaons to interact with the atmosphere and, consequently, resulting in a major number of meson decays. Such correlation between the muon flux and the atmosphere’s effective temperature was measured by a set of experiments, such as AMANDA, Borexino, MACRO and MINOS. This phenomena can be investigated by simulating the final muon flux produced by two different parameterizations of the isothermal atmospheric model in CORSIKA, where each parameterization is described by a depth function which can be related to the muon flux in the same way that the muon flux is related to the temperature. This research checks the agreement among different high energy hadronic interactions models and the physical expected behavior of the atmosphere temperature effect by analyzing a set of variables, such as the height of the primary interaction and the difference in the muon flux.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Convective response to large-scale forcing in the tropical western Pacific simulated by spCAM5 and CanAM4.3

Changes in the large-scale environment during convective precipitation events in the tropical western Pacific simulated by version 4.3 of the Canadian Atmospheric Model (CanAM4.3) are compared against those simulated by version 5.0 of the super-parameterized Community Atmosphere Model (spCAM5). This is done by compositing sub-hourly output of convective rainfall, convective available potential energy (CAPE), CAPE generation due to large-scale forcing in the free troposphere (dCAPE LSFT ) and near-surface vertical velocity ( ω ) over the time period May–July 1997. Compared to spCAM5, CanAM4.3 tends to produce more frequent light convective precipitation ( <0.2 mm h -1 ) and underestimates the frequency of extreme convective precipitation ( >2 mm h -1 ). In spCAM5, 5 % of convective precipitation events lasted less than 1.5 h and 75 % lasted between 1.5 and 3.0 h, while in CanAM4.3 80 % of the events lasted less than 1.5 h. Convective precipitation in spCAM5 is found to be a function of dCAPE LSFT and the large-scale near-surface ω with variations in ω slightly leading variations in convective precipitation. Convective precipitation in CanAM4.3 does not have the same dependency and instead is found to be a function of CAPE.

58 GEOSCIENCES↗
DOE OSTI2013

Evaluation of Surface Flux Parameterizations with Long-Term ARM Observations

Surface momentum, sensible heat, and latent heat fluxes are critical for atmospheric processes such as clouds and precipitation, and are parameterized in a variety of models ranging from cloud-resolving models to large-scale weather and climate models. However, direct evaluation of the parameterization schemes for these surface fluxes is rare due to limited observations. This study takes advantage of the long-term observations of surface fluxes collected at the Southern Great Plains site by the Department of Energy Atmospheric Radiation Measurement program to evaluate the six surface flux parameterization schemes commonly used in the Weather Research and Forecasting (WRF) model and three U.S. general circulation models (GCMs). The unprecedented 7-yr-long measurements by the eddy correlation (EC) and energy balance Bowen ratio (EBBR) methods permit statistical evaluation of all six parameterizations under a variety of stability conditions, diurnal cycles, and seasonal variations. The statistical analyses show that the momentum flux parameterization agrees best with the EC observations, followed by latent heat flux, sensible heat flux, and evaporation ratio/Bowen ratio. The overall performance of the parameterizations depends on atmospheric stability, being best under neutral stratification and deteriorating toward both more stable and more unstable conditions. Further diagnostic analysis reveals that in addition to the parameterization schemes themselves, the discrepancies between observed and parameterized sensible and latent heat fluxes may stem from inadequate use of input variables such as surface temperature, moisture availability, and roughness length. The results demonstrate the need for improving the land surface models and measurements of surface properties, which would permit the evaluation of full land surface models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Simulating Real Atmospheric Boundary Layers at Gray-Zone Resolutions: How Do Currently Available Turbulence Parameterizations Perform?

Recent computational and modeling advances have led a diverse modeling community to experiment with atmospheric boundary layer (ABL) simulations at subkilometer horizontal scales. Accurately parameterizing turbulence at these scales is a complex problem. The modeling solutions proposed to date are still in the development phase and remain largely unvalidated. This work assesses the performance of methods currently available in the Weather Research and Forecasting (WRF) model to represent ABL turbulence at a gray-zone grid spacing of 333 m. We consider three one-dimensional boundary layer parameterizations (MYNN, YSU and Shin-Hong) and coarse large-eddy simulations (LES). The reference dataset consists of five real-case simulations performed with WRF-LES nested down to 25 m. Results reveal that users should refrain from coarse LES and favor the scale-aware, Shin-Hong parameterization over traditional one-dimensional schemes. Overall, the spread in model performance is large for the cellular convection regime corresponding to the majority of our cases, with coarse LES overestimating turbulent energy across scales and YSU underestimating it and failing to reproduce its horizontal structure. Despite yielding the best results, the Shin-Hong scheme overestimates the effect of grid dependence on turbulent transport, highlighting the outstanding need for improved solutions to seamlessly parameterize turbulence across scales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Implications of rootless geothermal models: Missing processes, parameter compensation, and imposter convection

Numerical models of geothermal systems commonly capture only the top of a reservoir. Deeper areas of the reservoir are simplified to a boundary at the base of the model domain. Commonly, the basal boundary is given either a heat source or a source of mass and enthalpy. Here we developed and present simple numerical experiments which demonstrate that these approaches do not produce the correct model behavior in comparison to a model that captures the entire convecting domain with a heat flux only. We describe a variety of incorrect types of model behavior that arise directly from the choice of boundary condition, independent of the specific parameterization of the model. Heat sources are sensitive to the thickness of the domain and parameters take unphysical values to compensate for the reduced height. The combined mass/heat boundary can produce temperatures that show similarities to circulating geothermal systems, but with incorrect fluid flow and a strong boundary layer focused at the base of the simulated clay cap. These errors likely cause parameters to adjust their values to compensate for the incorrect physics. We highlight these issues and show an example from a developed reservoir model. Initial calibrations to natural state temperature were unsuitable for history matching. The 3D model required parameter adjustments to achieve a more realistic production model. Appropriate mitigation measures should be considered to reduce parameter compensation and improve decision-support models.

15 GEOTHERMAL ENERGY↗
DOE OSTI2026

ELM‐MOSART‐DOC: A Large‐Scale Riverine Dissolved Organic Carbon Model and Its Application Over the United States

Riverine dissolved organic carbon (DOC), primarily sourced from soil organic carbon (SOC), plays a crucial role in regional and global carbon cycles. However, the complexities of the underlying mechanisms and limited observations present significant challenges for predictive understanding of DOC at regional or larger scales. Recently, we developed a machine learning‐based (ML) map of DOC transformation rates, bridging the gap between SOC and DOC leaching flux and simplifying terrestrial DOC representation. Building on this advancement, we introduce ELM‐MOSART‐DOC, a DOC module integrated into the riverine component of the Energy Exascale Earth System Model (E3SM)—the Model for Scale Adaptive River Transport (MOSART). ELM‐MOSART‐DOC simulates DOC transport and transformation across both headwater streams and river networks, including those managed. Model validation demonstrates the ability of ELM‐MOSART‐DOC to accurately capture long‐term average DOC concentrations, with Kling‐Gupta Efficiency (KGE) scores of 0.58 and 0.76 at large and local stations, respectively. We further assess the impact of reservoirs through different simulation schemes, revealing that reservoirs significantly alter DOC fluxes by regulating streamflow patterns and promoting DOC mineralization. Model simulations indicate that reservoirs reduce total DOC flux from the Mississippi River into the ocean by 7.5%, with the long‐term average annual export decreasing from 3.34 to 3.14 teragrams (Tg) per year. ELM‐MOSART‐DOC integrates process‐based modeling with ML parameterization to enhance the predictive understanding of riverine biogeochemical processes. This approach reduces uncertainties in modeling regional and global carbon cycle ESMs and provides new insights into carbon cycling and its implications for global environmental change.

Li, Lingbo [Univ. of Houston, TX (United States); ↗