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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force Field

Quantitatively modeling adsorbate diffusion through zeolitic imidazolate frameworks (ZIFs) must account for the inherent flexibility of these materials. Here, the lack of a transferable intramolecular ZIF force field (FF) for use in classical simulations has previously made an accurate simulation of adsorbate diffusion in many ZIFs impossible. We resolve this problem by introducing a density functional theory parameterized force field (FF) for ZIFs named the intraZIF-FF, which includes perturbations to the class I force fields previously used to model ZIFs. This FF outperforms ad hoc force fields at predicting ab initio relative energies and atomic forces taken from fully periodic ab initio molecular dynamics simulations of SALEM-2, ZIF-7, ZIF-8, and ZIF-90. We use the intraZIF-FF to predict the infinite dilution self-diffusion coefficients of 30 adsorbates with molecular diameters ranging from 2.66 to 7.0 Å in these 4 ZIFs. These results greatly increase the number of adsorbates for which accurate information about molecular diffusion in ZIFs is available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

“Using Statistical Comparisons between SPartICus Cirrus Microphysical Measurements, Detailed Cloud Models, and GCM Cloud Parameterizations to Understand Physical Processes Controlling Cirrus Properties and to Improve the Cloud Parameterizations”

The dual objectives of this project were improving our basic understanding of processes that control cirrus microphysical properties and improvement of the representation of these processes in the parameterizations. A major effort in the proposed research was to integrate, calibrate, and better understand the uncertainties in all of these measurements.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

An Optimized Parameterization of Sub‐Grid Scale Advection for Convection Permitting Models

Convection‐permitting models (CPMs) explicitly resolve deep convection yet under‐resolve the organized lateral exchanges among drafts and their environment that control entrainment/detrainment, precipitation efficiency, and mesoscale structure. In this work, we introduce the Optimized Advection Scheme (OAS), which introduces a small rotation of the Cartesian frame of reference for the horizontal winds relative to other variables used in advection that induces cross‐gradient transport to mimic under‐resolved convective mixing. The rotation angle is selected to minimize the Kullback–Leibler divergence between the simulated and satellite observed precipitation intensity distributions, yielding a physically consistent perturbation that is computationally inexpensive and portable. Optimized Advection Scheme is implemented in WRF and evaluated over Amazon (April 2014). It shifts precipitation–precipitable‐water joint distributions toward lighter rain, reduces overly intense rates, and improves mesoscale convective system (MCS) lifetime and propagation. Mechanistically, the added cross‐gradient transport promotes convective detrainment and environmental mixing, which cools and moistens the mid‐troposphere, weakens downward momentum transport, alleviates excessive downwelling shortwave biases, and warms the surface temperature. The optimized rotation angle yields comparable improvements at 4‐km and 1‐km grid spacing, demonstrating resolution‐independent benefits across the CPM gray zone. By targeting the dynamical root of under‐mixed convective circulations, rather than tuning model microphysics or closures, OAS delivers robust, scale‐aware improvements in precipitation statistics, cloud vertical structure, and characteristics of MCS (MCSs), offering a practical pathway to more reliable CPM simulations for weather and climate applications.

CPM↗
DOE OSTI2015

Improving representation of convective transport for scale‐aware parameterization: 2. Analysis of cloud‐resolving model simulations

Abstract Following Part I, in which 3‐D cloud‐resolving model (CRM) simulations of a squall line and mesoscale convective complex in the midlatitude continental and the tropical regions are conducted and evaluated, we examine the scale dependence of eddy transport of water vapor, evaluate different eddy transport formulations, and improve the representation of convective transport across all scales by proposing a new formulation that more accurately represents the CRM‐calculated eddy flux. CRM results show that there are strong grid‐spacing dependencies of updraft and downdraft fractions regardless of altitudes, cloud life stage, and geographical location. As for the eddy transport of water vapor, updraft eddy flux is a major contributor to total eddy flux in the lower and middle troposphere. However, downdraft eddy transport can be as large as updraft eddy transport in the lower atmosphere especially at the mature stage of midlatitude continental convection. We show that the single‐updraft approach significantly underestimates updraft eddy transport of water vapor because it fails to account for the large internal variability of updrafts, while a single downdraft represents the downdraft eddy transport of water vapor well. We find that using as few as three updrafts can account for the internal variability of updrafts well. Based on the evaluation with the CRM simulated data, we recommend a simplified eddy transport formulation that considers three updrafts and one downdraft. Such formulation is similar to the conventional one but much more accurately represents CRM‐simulated eddy flux across all grid scales.

Liu, Yi‐Chin↗
DOE OSTI2025

Kinetic Modeling of Secondary Organic Aerosol in a Weather-Chemistry Model: Parameterizations, Processes, and Predictions for GOAmazon

Secondary organic aerosol (SOA) forms and evolves in the atmosphere through many pathways and processes, over diverse spatial and time scales. Hence, there is a need to represent these widely-varying kinetic processes in large-scale atmospheric models to allow for accurate predictions of the abundance, properties, and impacts of SOA. In this work, we integrated a kinetic, process-level model (simpleSOM-MOSAIC) into a weather-chemistry model (WRF-Chem) to simulate the oxidation chemistry and microphysics of atmospheric SOA. simpleSOM-MOSAIC simulates multigenerational gas-phase chemistry, autoxidation reactions, heterogeneous oxidation, oligomerization, and phase-state-influenced gas/particle partitioning of SOA. As a case study, the integrated WRF-Chem-simpleSOM-MOSAIC (WC-SSM) model was used to simulate the photochemical evolution downwind of a large city (Manaus, Brazil) in the Amazon and, in turn, study the anthropogenic and biogenic interactions in an otherwise pristine environment. Consistent with previous work, we found that OA was enhanced by up to a factor of four in the urban plume due to elevated hydroxyl radical (OH) concentrations, relative to the background, and that this OA was dominated by SOA from biogenic precursors (80%). Further, in addition to accurately simulating the OA enhancement in the urban plume, the model reproduced the magnitude of the OA oxygen-to-carbon (O:C) ratio and broadly tracked the evolution of the aerosol size distribution. Our work highlights the importance of including an integrated, kinetic representation of SOA processes in an atmospheric model

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Parameterizing Perennial Bioenergy Crops in Version 5 of the Community Land Model Based on Site‐Level Observations in the Central Midwestern United States

Abstract With projected expansion of biofuel production at a global scale, there is a pressing need to develop adequate representation of bioenergy crops in land surface models to help effectively quantify the biogeophysical and biogeochemical effects of its associated land use changes. This study implements two new perennial bioenergy crops, Miscanthus and switchgrass, into the Community Land Model Version 5 based on site‐level observations from the midwestern United States by modifying parameters associated with photosynthesis, phenology, allocation, decomposition, and carbon cost of nitrogen uptake and integrating concomitantly land management practices. Sensitivity analyses indicate that carbon and energy fluxes of the perennial crops are most sensitive to photosynthesis and phenology parameters. Validation of simulated fluxes against site‐level measurements demonstrates that the model is capable of capturing the overall patterns of energy and carbon fluxes, as well as physiological transitions from leaf emergence to senescence. Compared to annual crops, perennial crops feature longer growing season, greater leaf areas, and higher productivity, leading to increased transpiration, lower annual runoff, and larger carbon uptake. The model simulations suggest that with higher CO 2 assimilation rates and lower demands for nutrients and water, high‐yielding perennial crops are promising alternatives of bioenergy feedstocks compared to traditional annual crops not only for mitigating climate change but also for environmental conservation purposes by reducing fertilizer application and therefore alleviating surface‐ and ground‐water contaminations. Although the local‐scale simulations shed light on potential benefits of using perennial grasses as bioenergy feedstocks, quantifying consequences of their plantations at larger scales warrants additional investigation.

Cheng, Yanyan↗
DOE OSTI2018

An efficient algorithm for simulating ensembles of parameterized flow problems

Abstract Many applications of computational fluid dynamics require multiple simulations of a flow under different input conditions. In this paper, a numerical algorithm is developed to efficiently determine a set of such simulations in which the individually independent members of the set are subject to different viscosity coefficients, initial conditions and/or body forces. The proposed scheme, when applied to the flow ensemble, needs to solve a single linear system with multiple right-hand sides, and thus is computationally more efficient than solving for all the simulations separately. We show that the scheme is nonlinearly and long-term stable under certain conditions on the time-step size and a parameter deviation ratio. A rigorous numerical error estimate shows the scheme is of first-order accuracy in time and optimally accurate in space. Several numerical experiments are presented to illustrate the theoretical results.

Mathematics↗
DOE OSTI2019

A Leray regularized ensemble-proper orthogonal decomposition method for parameterized convection-dominated flows

Abstract Partial differential equations (PDEs) are often dependent on input quantities that are uncertain. To quantify this uncertainty PDEs must be solved over a large ensemble of parameters. Even for a single realization this can be a computationally intensive process. In the case of flows governed by the Navier–Stokes equations, an efficient method has been devised for computing an ensemble of solutions. To further reduce the computational cost of this method, an ensemble-proper orthogonal decomposition (POD) method was recently proposed. The main contribution of this work is the introduction of POD spatial filtering for ensemble-POD methods. The POD spatial filter makes possible the construction of the Leray ensemble-POD model, which is a regularized-reduced order model for the numerical simulation of convection-dominated flows of moderate Reynolds number. The Leray ensemble-POD model employs the POD spatial filter to smooth (regularize) the convection term in the Navier–Stokes equations, and diminishes the numerical inaccuracies produced by the ensemble-POD method in the numerical simulation of convection-dominated flows. Specifically, for the numerical simulation of a convection-dominated two-dimensional flow between two offset cylinders, we show that the Leray ensemble-POD method better reflects the dynamics of the benchmark results than the ensemble-POD scheme. The second contribution of this work is a new numerical discretization of the variable viscosity ensemble algorithm in which the average viscosity is replaced with the maximum viscosity. It is shown that this new numerical discretization is significantly more stable than those in current use. Furthermore, error estimates for the novel Leray ensemble-POD algorithm with this new numerical discretization are also proven.

Mathematics↗
DOE OSTI2026

Data for KETCHUP: Parameterizing of Large-Scale Kinetic Models Using Multiple Datasets with Different Reference States

Repository for Kinetic Estimation Tool Capturing Heterogeneous Datasets Using Pyomo (KETCHUP), a flexible parameter estimation tool that leverages a primal-dual interior-point algorithm to solve a nonlinear programming (NLP) problem that identifies a set of parameters capable of recapitulating the steady-state fluxes and concentrations in wild-type and perturbed metabolic networks. KETCHUP can use K-FIT [2] input files. Example K-FIT input files are located in the K-FIT repository at https://github.com/maranasgroup/K-FIT.

Metabolomics↗
DOE OSTI2021

Effects of different vegetation drag parameterizations on the tidal propagation in coastal marshlands

Vegetation drag is a fundamental quantity directly affecting results for both long- and short-term coastal marsh and geomorphological studies. The vegetation drag in coastal marshland has been modeled by various two-dimensional (2D) and threedimensional (3D) numerical parameterizations. 2D parameterizations treat coastal marshes as bottom roughness elements, while 3D parameterizations resolve the vertically-variable vegetation drag through the water column. However, differences in tidal propagation arising from different drag parameterizations within a single model are largely unknown, and clear guidance on parameterization selection is still missing. In this study, we implemented four vegetation drag parameterizations into the Model for Prediction Across Scales-Ocean (MPAS-O), which include 1) a 2D parameterization using land-cover type-determined Manning’s n (2DLM); 2) a 2D parameterization using vegetation-determined Manning’s n (2DVM); 3) a 3D parameterization for stiff vegetation (3DSV); and 4) a 3D parameterization for flexible vegetation (3DFV). Estimates of the flow resistance effects from these parameterizations were compared using a series of idealized tidal propagation simulations. Given the same tidal condition, flooding depth and flooding distance are the largest in the 2DLM simulations and the smallest in the 3DSV simulations. 2DVM results are the closest to the 2DLM results. 3DFV results are the closest to the average of 2DVM, 3DSV, and 3DFV results. 2DVM and 3DSV results are the least and most sensitive to the vegetation aboveground biomass, respectively. Based on the input data requirement and computational efficiency of each parameterization, a comparison summary is provided to help inform parameterization selection for specific applications. Here, the effects of these parameterizations on coastal geomorphology are further discussed, and the results demonstrate that estimates of the long-term evolution of coastal marshes and coastal morphology depend upon the selection of the vegetation drag parameterization

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Phenomenological R -Matrix parameterization of direct, doorway, and compound nuclear reactions [Abstract]

Although formal expressions for scattering matrix accounting for direct, doorway, and compound nuclear (CN) resonant reactions have been derived several decades ago in both the transition ( T -)matrix formalism and the reactance ( K -)matrix formalism, the absence of corresponding expressions in phenomenological R -matrix formalism has limited the application of the latter to CN resonant reactions only. We remove this limitation by parameterizing direct, doorway, and CN resonant reactions in a phenomenological R -matrix scattering matrix, and provide a parameterization for a corresponding Reich-Moore approximation of eliminated capture channels. Direct reactions induce (previously neglected) mixing among the incoming or outgoing R -matrix channel wave functions, parameterized by real and orthonormal channel-rotation matrix, M , whereby the original scattering matrix U is transformed into M T UM . Any real and orthonormal matrix, M , can be equivalently expressed as e η , where η is a real and skew-symmetric 2 rotation-generating matrix that subsequently yields a more intuitive parameterization of eliminated direct capture reactions in Reich-Moore approximation. A phenomenological R -matrix parameterization of doorway reactions is inferred by equating the expression for reactance ( K -)matrix, given in terms of Brune’s alternative R -matrix parameterization, to a corresponding expression derived using Feshbach’s projection operator formalism. Assuming that all doorway states, just like CN states, are confined within spheres defined by R -matrix channel radii, a new R -matrix-like term induced by doorway states is gleaned, wherein each doorway state is parameterized by its energy, width, and the strength of its coupling to each CN state. Since a Reich-Moore approximation for retained-channel scattering matrix ought to approximate the effect of eliminated capture channels taking place via direct, doorway, or CN reactions, each of the three kinds of reactions contributing to the capture entails a corresponding Reich-Moore parameterization in a first-order approximation: direct contribution is parameterized by introducing finite diagonal elements of a retained-channel rotation-generating matrix, doorway contribution is parameterized by doorway capture widths, while CN contribution is parameterized by conventional Reich-Moore capture widths. We will present evidence of direct and doorway reactions observed in recent measurements of resolved resonance cross sections at the Gaerttner LINAC Center at Rensselaer Polytechnic Institute, and will outline a path for implementing this new R -matrix parameterization into the SAMMY nuclear data evaluation code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Influences of an entrainment–mixing parameterization on numerical simulations of cumulus and stratocumulus clouds

Abstract. Different entrainment–mixing processes can occur in clouds; however, a homogeneous mixing mechanism is often implicitly assumed in most commonly used microphysics schemes. Here, we first present a new entrainment–mixing parameterization that uses the grid mean relative humidity without requiring the relative humidity of the entrained air. Then, the parameterization is implemented in a microphysics scheme in a large eddy simulation model, and sensitivity experiments are conducted to compare the new parameterization with the default homogeneous entrainment–mixing parameterization. The results indicate that the new entrainment–mixing parameterization has a larger impact on the number concentration, volume mean radius, and cloud optical depth in the stratocumulus case than in the cumulus case. This is because inhomogeneous and homogeneous mixing mechanisms dominate in the stratocumulus and cumulus cases, respectively, which is mainly due to the larger turbulence dissipation rate in the cumulus case. Because stratocumulus clouds break up during the dissipation stage to form cumulus clouds, the effects of this new entrainment–mixing parameterization during the stratocumulus dissipation stage are between those during the stratocumulus mature stage and the cumulus case. A large aerosol concentration can enhance the effects of this new entrainment–mixing parameterization by decreasing the cloud droplet size and evaporation timescale. The results of this new entrainment–mixing parameterization with grid mean relative humidity are validated by the use of a different entrainment–mixing parameterization that uses parameterized entrained air properties. This study sheds new light on the improvement of entrainment–mixing parameterizations in models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Towards improved parameterization of a macroscale hydrologic model in a discontinuous permafrost boreal forest ecosystem

Modeling hydrological processes in the Alaskan sub-arctic is challenging because of the extreme spatial heterogeneity in soil properties and vegetation communities. Nevertheless, modeling and predicting hydrological processes is critical in this region due to its vulnerability to the effects of climate change. Coarse-spatial-resolution datasets used in land surface modeling pose a new challenge in simulating the spatially distributed and basin-integrated processes since these datasets do not adequately represent the small-scale hydrological, thermal, and ecological heterogeneity. The goal of this study is to improve the prediction capacity of mesoscale to large-scale hydrological models by introducing a small-scale parameterization scheme, which better represents the spatial heterogeneity of soil properties and vegetation cover in the Alaskan sub-arctic. The small-scale parameterization schemes are derived from observations and a sub-grid parameterization method in the two contrasting sub-basins of the Caribou Poker Creek Research Watershed (CPCRW) in Interior Alaska: one nearly permafrost-free (LowP) sub-basin and one permafrost-dominated (HighP) sub-basin. The sub-grid parameterization method used in the small-scale parameterization scheme is derived from the watershed topography. We found that observed soil thermal and hydraulic properties – including the distribution of permafrost and vegetation cover heterogeneity – are better represented in the sub-grid parameterization method than the coarse-resolution datasets. Parameters derived from the coarse-resolution datasets and from the sub-grid parameterization method are implemented into the variable infiltration capacity (VIC) mesoscale hydrological model to simulate runoff, evapotranspiration (ET), and soil moisture in the two sub-basins of the CPCRW. Simulated hydrographs based on the small-scale parameterization capture most of the peak and low flows, with similar accuracy in both sub-basins, compared to simulated hydrographs based on the coarse-resolution datasets. On average, the small-scale parameterization scheme improves the total runoff simulation by up to 50 % in the LowP sub-basin and by up to 10 % in the HighP sub-basin from the large-scale parameterization. This study shows that the proposed sub-grid parameterization method can be used to improve the performance of mesoscale hydrological models in the Alaskan sub-arctic watersheds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Coupling Warm Rain With an Eddy Diffusivity/Mass Flux Parameterization: 1. Model Description and Validation

A new version of the stochastic multiplume Jet Propulsion Laboratory Eddy-Diffusivity/Mass-Flux (JPL-EDMF) parameterization which consistently couples the simplified Khairoutdinov and Kogan (2000), https://doi.org/10.1175/1520-0493(2000)128<0229:ANCPPI>2.0.CO;2, warm phase cloud microphysical parameterization with the parameterization of cloud macrophysical and subgrid scale dynamical processes is described. The new parameterization combines the EDMF approach with an assumed shape of a joint probability density function of thermodynamic and kinematic variables which provide the basis for the computation of all parameterized processes. As far as we are aware this is the first attempt to consistently couple all of these parameterized processes in the EDMF framework. This paper is part one of a two paper series. Here, the JPL-EDMF parameterization is described and benchmark simulations of precipitating stratocumulus and cumulus convection are performed in a single-column-model framework. The parameterization results compare favorably to the reference large-eddy-simulation results. In the second part (Smalley et al., 2022, https://doi.org/10.1029/2021MS002729) the JPL-EDMF parameterization is validated for a wide range of observation-based scenarios covering the continuous transition from subtropical stratocumulus to cumulus convection derived from global reanalysis, and parameterization uncertainties are studied in detail.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Simulating Atmospheric Processes in Earth System Models and Quantifying Uncertainties With Deep Learning Multi‐Member and Stochastic Parameterizations

Abstract Deep learning is a powerful tool to represent subgrid processes in climate models, but many application cases have so far used idealized settings and deterministic approaches. Here, we develop stochastic parameterizations with calibrated uncertainty quantification to learn subgrid convective and turbulent processes and surface radiative fluxes of a superparameterization embedded in an Earth System Model (ESM). We explore three methods to construct stochastic parameterizations: (a) a single Deep Neural Network (DNN) with Monte Carlo Dropout; (b) a multi‐member parameterization; and (c) a Variational Encoder Decoder with latent space perturbation. We show that the multi‐member parameterization improves the representation of convective processes, especially in the planetary boundary layer, compared to individual DNNs. The respective uncertainty quantification illustrates that methods (b) and (c) are advantageous compared to a dropout‐based DNN parameterization regarding the spread of convective processes. Hybrid simulations with our best‐performing multi‐member parameterizations remained challenging and crash within the first days. Therefore, we develop a pragmatic partial coupling strategy relying on the superparameterization for condensate emulation. Partial coupling reduces the computational efficiency of hybrid Earth‐like simulations but enables model stability over 5 months with our multi‐member parameterizations. However, our hybrid simulations exhibit biases in thermodynamic fields and differences in precipitation patterns. Despite this, the multi‐member parameterizations enable improvements in reproducing tropical extreme precipitation compared to a traditional convection parameterization. Despite these challenges, our results indicate the potential of a new generation of multi‐member machine learning parameterizations leveraging uncertainty quantification to improve the representation of stochasticity of subgrid effects.

Behrens, Gunnar [Deutsches Zentrum für Luft‐ und R↗