Requirements for a nickel electrode impregnation model
General requirements for a production process simulating model of the nickel electrode impregnation are outlined.
Farmer, Rolan C.↗
SEARCH · Engineering Papers
Results for “process modeling”
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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The evolution of HCO + in molecular clouds using a novel chemical post-processing algorithm
Modelling the chemistry of molecular clouds is critical to accurately simulating their evolution. To reduce computational cost, 3D simulations generally restrict their chemistry to species with strong heating and cooling effects. Time-dependent information about the evolution of other species is therefore often neglected. We address this gap by post-processing tracer particles in the SILCC-Zoom molecular cloud simulations. Using a chemical network of 39 species and 301 reactions (including freeze-out of CO and H 2 O) and a novel algorithm to reconstruct a density grid from sparse tracer particle data, we produce time-dependent density distributions for various species. We focus upon the evolution of HCO + , which is a critical formation reactant of CO but is not typically modelled on the fly. We find that ∼ 90 per cent of the HCO + content of the cold molecular gas forms in situ around n HCO + ∼ 10 3 –10 4 cm −3 , over a time-scale of approximately 1 Myr. The remaining ∼ 10 per cent forms at high extinction sites, with minimal turbulent mixing out into the less dense gas. We further show that the dominant HCO + formation pathway is dependent on the visual extinction, with the reaction H 3 + + CO contributing 90 per cent of the total HCO + production above A V, 3D = 3. We produce the very first maps of the HCO + column density, N(HCO + ), and show that it reaches values as high as 10 15 cm −2 . We find that 50 per cent of the HCO + mass is located within AV ∼ 10–30 in a density range of 10 3.5 –10 4.5 cm −3 . Our maps of N(HCO + ) are shown to be in good agreement with recent observations of the W49A star-forming region.
79 ASTRONOMY AND ASTROPHYSICS↗
The Global Methane Budget 2000–2017
Understanding and quantifying the global methane (CH4) budget is important for assessing realistic pathways to mitigate climate change. Atmospheric emissions and concentrations of CH4 continue to increase, making CH4 the second most important human-influenced greenhouse gas in terms of climate forcing, after carbon dioxide (CO2). The relative importance of CH4 compared to CO2 depends on its shorter atmospheric lifetime, stronger warming potential, and variations in atmospheric growth rate over the past decade, the causes of which are still debated. Two major challenges in reducing uncertainties in the atmospheric growth rate arise from the variety of geographically overlapping CH4 sources and from the destruction of CH4 by short-lived hydroxyl radicals (OH). To address these challenges, we have established a consortium of multidisciplinary scientists under the umbrella of the Global Carbon Project to synthesize and stimulate new research aimed at improving and regularly updating the global methane budget. Following Saunois et al. (2016), we present here the second version of the living review paper dedicated to the decadal methane budget, integrating results of top-down studies (atmospheric observations within an atmospheric inverse-modelling framework) and bottom-up estimates (including process-based models for estimating land surface emissions and atmospheric chemistry, inventories of anthropogenic emissions, and data-driven extrapolations). For the 2008–2017 decade, global methane emissions are estimated by atmospheric inversions (a top-down approach) to be 576 Tg CH4/yr (range 550–594, corresponding to the minimum and maximum estimates of the model ensemble). Of this total, 359 Tg CH4/yr or ∼ 60 % is attributed to anthropogenic sources, that is emissions caused by direct human activity (i.e. anthropogenic emissions; range 336–376 Tg CH4/yr or 50 %–65 %). The mean annual total emission for the new decade (2008–2017) is 29 Tg CH4/yr larger than our estimate for the previous decade (2000–2009), and 24 Tg CH4/yr larger than the one reported in the previous budget for 2003–2012 (Saunois et al., 2016). Since 2012, global CH4 emissions have been tracking the warmest scenarios assessed by the Intergovernmental Panel on Climate Change. Bottom-up methods suggest almost 30 % larger global emissions (737 Tg CH4/yr, range 594–881) than top-down inversion methods. Indeed, bottom-up estimates for natural sources such as natural wetlands, other inland water systems, and geological sources are higher than top-down estimates. The atmospheric constraints on the top-down budget suggest that at least some of these bottom-up emissions are overestimated. The latitudinal distribution of atmospheric observation-based emissions indicates a predominance of tropical emissions (∼ 65 % of the global budget, < 30° N) compared to mid-latitudes (∼ 30 %, 30–60° N) and high northern latitudes (∼ 4 %, 60–90° N). The most important source of uncertainty in the methane budget is attributable to natural emissions, especially those from wetlands and other inland waters. Some of our global source estimates are smaller than those in previously published budgets (Saunois et al., 2016; Kirschke et al., 2013). In particular wetland emissions are about 35 Tg CH4/yr lower due to improved partition wetlands and other inland waters. Emissions from geological sources and wild animals are also found to be smaller by 7 Tg CH4/yr by 8 Tg CH4/yr, respectively. However, the overall discrepancy between bottom-up and top-down estimates has been reduced by only 5 % compared to Saunois et al. (2016), due to a higher estimate of emissions from inland waters, highlighting the need for more detailed research on emissions factors. Priorities for improving the methane budget include (i) a global, high-resolution map of water-saturated soils and inundated areas emitting methane based on a robust classification of different types of emitting habitats; (ii) further development of process-based models for inland-water emissions; (iii) intensification of methane observations at local scales (e.g., FLUXNET-CH4 measurements) and urban-scale monitoring to constrain bottom-up land surface models, and at regional scales (surface networks and satellites) to constrain atmospheric inversions; (iv) improvements of transport models and the representation of photochemical sinks in top-down inversions; and (v) development of a 3D variational inversion system using isotopic and/or co-emitted species such as ethane to improve source partitioning.
methane budget↗
Enabling Multireference Calculations on Multimetallic Systems with Graphic Processing Units
Modeling multimetallic systems efficiently enables faster prediction of desirable chemical properties and the design of new materials. This work describes an initial implementation for performing multireference wave function method localized active-space self-consistent field (LASSCF) calculations through the use of multiple graphics processing units (GPUs) to accelerate time-to-solution. Density fitting is leveraged to reduce memory requirements, and we demonstrate the ability to fully utilize multi-GPU compute nodes. Performance improvements of 5–10x in total application runtime were observed in LASSCF calculations for multimetallic catalyst systems up to 1200 AOs and an active space of (22e,40o) using up to four NVIDIA A100 GPUs. Furthermore, written with performance portability in mind, a comparable performance is also observed in early runs on the Aurora exascale system using Intel Max Series GPUs.
Algorithms↗
Establishing model credibility for process-microstructure-property relationships in additive manufacturing using exascale computing
Additive Manufacturing (AM) of alloys holds significant promise as a disruptive technology in various industries, yet its adoption is often hindered by challenges in achieving consistent part quality. These issues are primarily due to the complex process-microstructure-property (PSP) relationships inherent to AM. Computational models can greatly aid in understanding these relationships, but their widespread impact and adoption has been limited by a lack of validated, open-source, and computationally efficient PSP modeling frameworks and hardware limitations. Here, this study leverages the ExaAM software suite and data from the AMBench-2018 series of laser powder bed fusion (LPBF) benchmark experiments to perform a comprehensive model assessment, including verification, validation, sensitivity analysis, and uncertainty quantification. The RADICAL-EnTK workflow manager was used to perform an ensemble of heat transport, solidification, and mechanical response simulations on the exascale computer Frontier, considering uncertainties in critical model inputs such as laser spot size and nucleation parameters, and consisting of 125 explicit grain structure simulations and 7875 crystal plasticity simulations. For a selected location within the Inconel 625 AMBench-2018 test artifact, sensitivity analysis and uncertainty quantification were performed using the predicted distributions of grain structure and mechanical properties. Qualitative agreement was found between the predicted grain size and texture and the observed AMBench-2018 microstructure, the mean predicted yield stress was within 5% of the experimental measurement mean, and the mean predicted engineering stress at 5% strain was within 10% of the experimental measurement mean. The insights gained from development and validation of the ExaAM PSP modeling framework will help guide future directions for enhancing the credibility and reliability of PSP models in AM, thereby accelerating the adoption of AM technologies in various industries.
Additive manufacturing↗
Modeling of impulsive propellant reorientation
The impulsive propellant reorientation process is modeled using the (Energy Calculations for Liquid Propellants in a Space Environment (ECLIPSE) code. A brief description of the process and the computational model is presented. Code validation is documented via comparison to experimentally derived data for small scale tanks. Predictions of reorientation performance are presented for two tanks designed for use in flight experiments and for a proposed full scale OTV tank. A new dimensionless parameter is developed to correlate reorientation performance in geometrically similar tanks. Its success is demonstrated.
Hochstein, John I.↗
Modeling of impulsive propellant reorientation
The impulsive propellant reorientation process is modeled using the Energy Calculations for Liquid Propellants in a Space Environment (ECLIPSE) code. A brief description of the process and the computational model is presented. Code validation is documented via comparison to experimentally derived data for small scale tanks. Predictions of reorientation performance are presented for two tanks designed for use in flight experiments and for a proposed full scale OTV tank. A new dimensionless parameter is developed to correlate reorientation performance in geometrically similar tanks. Its success is demonstrated.
Hochstein, John I.↗
Challenges in simulating economic effects of climate change on global agricultural markets
Abstract Many approaches have been used to investigate climate change impacts on agriculture. However, several caveats remain in this field: (i) analyses focus only on a few major crops, (ii) large differences in yield impacts are observed between projections from site-based crops models and Global Gridded Crop Models (GGCMs), (iii) climate change impacts on livestock are rarely quantified, and (iv) several causal relations among biophysical, environmental, and socioeconomic aspects are usually not taken into account. We investigate how assumptions about these four aspects affect agricultural markets, food supply, consumer well-being, and land use at global level by deploying a large-scale socioeconomic model of the global economy with detailed representation of the agricultural sector. We find global welfare impacts several times larger when climate impacts all crops and all livestock compared to a scenario with impacts limited to major crops. At the regional level, food budget can decrease by 10 to 25% in developing countries, challenging food security. The role of land area expansion as a major source of adaptation is highlighted. Climate impacts on crop yields from site-based process crop models generate more challenging socioeconomic outcomes than those from GGCMs. We conclude that the agricultural research community should expand efforts to estimate climate impacts on many more crops and livestock. Also, careful comparison of the GGCMs and traditional site-based process crop models is needed to understand their major implications for agricultural and food markets.
Gurgel, Angelo C. (ORCID:0000000183319508)↗
Exploring the energy landscape of RBMs: reciprocal space insights into bosons, hierarchical learning and symmetry breaking
Deep generative models have become ubiquitous due to their ability to learn and sample from complex distributions. Despite the proliferation of various frameworks, the relationships among these models remain largely unexplored, a gap that hinders the development of a unified theory of AI learning. In this work, we address two central challenges: clarifying the connections between different deep generative models and deepening our understanding of their learning mechanisms. We focus on Restricted Boltzmann Machines (RBMs), a class of generative models known for their universal approximation capabilities for discrete distributions. By introducing a reciprocal space formulation for RBMs, we reveal a connection between these models, diffusion processes, and systems of coupled bosons. Our analysis shows that at initialization, the RBM operates at a saddle point, where the local curvature is determined by the singular values of the weight matrix, whose distribution follows the Marc̆enko-Pastur law and exhibits rotational symmetry. During training, this rotational symmetry is broken due to hierarchical learning, where different degrees of freedom progressively capture features at multiple levels of abstraction. This leads to a symmetry breaking in the energy landscape, reminiscent of Landau’s theory. This symmetry breaking in the energy landscape is characterized by the singular values and the weight matrix eigenvector matrix. We derive the corresponding free energy in a mean-field approximation. We show that in the limit of infinite size RBM, the reciprocal variables are Gaussian distributed. Our findings indicate that in this regime, there will be some modes for which the diffusion process will not converge to the Boltzmann distribution. To illustrate our results, we trained replicas of RBMs with different hidden layer sizes using the MNIST dataset. Our findings not only bridge the gap between disparate generative frameworks but also shed light on the fundamental processes underpinning learning in deep generative models.
97 MATHEMATICS AND COMPUTING↗
Reduced‐Order Modeling for Linearized Representations of Microphysical Process Rates
Abstract Representing cloud microphysical processes in large scale atmospheric models is challenging because many processes depend on the details of the droplet size distribution (DSD, the spectrum of droplets with different sizes in a cloud). While full or partial statistical moments of droplet size distributions are the typical variables used in bulk models, prognostic moments are limited in their ability to represent microphysical processes across the range of conditions experienced in the atmosphere. Microphysical parameterizations employing prognostic moments are known to suffer from structural uncertainty in their representations of inherently higher dimensional cloud processes, which limit model fidelity and lead to forecasting errors. Here we investigate how data‐driven reduced‐order modeling can be used to learn predictors for microphysical process rates in bulk microphysics schemes in an unsupervised manner from higher dimensional bin distributions. Using simulations characteristic of marine stratiform clouds, we simultaneously learn lower dimensional representations of droplet size distributions and predict the evolution of the microphysical state of the system. Droplet collision‐coalescence, the main process for generating warm rain, is estimated to have an intrinsic dimension of three. This intrinsic dimension provides a lower limit on the number of degrees of freedom needed to accurately represent collision‐coalescence in models. We demonstrate how deep learning based reduced‐order modeling can be used to discover intrinsic coordinates describing the microphysical state of the system, where process rates such as collision‐coalescence are globally linearized. These implicitly learned representations of the DSD retain more information about the DSD than typical moment‐based representations.
54 ENVIRONMENTAL SCIENCES↗
The mathematical modeling of rapid solidification processing
The detailed formulation of and the results obtained from a continuum mechanics-based mathematical model of the planar flow melt spinning (PFMS) rapid solidification system are presented and discussed. The numerical algorithm proposed is capable of computing the cooling and freezing rates as well as the fluid flow and capillary phenomena which take place inside the molten puddle formed in the PFMS process. The FORTRAN listings of some of the most useful computer programs and a collection of appendices describing the basic equations used for the modeling are included.
Gutierrez-Miravete, E.↗
Benchmark Model for Wastewater Treatment Using an Activated Sludge Process
This is benchmark model for wastewater treatment using an activated sludge process. The activated sludge process is a means of treating both municipal and industrial wastewater. The activated sludge process is a multi-chamber reactor unit that uses highly concentrated microorganisms to degrade organics and remove nutrients from wastewater, producing quality effluent. This model provides pollutant concentrations, mass balance, electricity requirements, and treatment costs. This model will be continuously updated based on the latest data.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
Efficiency of shear induced entrainment in convectively mixed layers
Lidar data of mixed layer height are used to compare the model of process partitioning to that of Eulerian partitioning. It is found that the Eulerian partitioning model more closely follows the data and that the process partitioning model underpredicts the mixed layer depth. The results suggest that shear production and consumption of turbulent kinetic energy at the mixed layer top are local processes.
Boers, Reinout↗
The Impact of Aerosols on Cloud and Precipitation Processes: Cloud-resolving Model Simulations
Cloud microphysics is inevitably affected by the smoke particle (CCN, cloud condensation nuclei) size distributions below the clouds. Therefore, size distributions parameterized as spectral bin microphysics are needed to explicitly study the effects of atmospheric aerosol concentration on cloud development, r d a U production, and rainfall rates for convective clouds. Recently, two detailed spectral-bin microphysical schemes were implemented into the Goddard Cumulus Ensembe1 (GCE) model. The formulation for the explicit spectral-bin microphysical processes is based on solving stochastic kinetic equations for the size distribution functions of water droplets (i.e., cloud droplets and raindrops), and several types of ice particles [i.e. pristine ice crystals (columnar and platelike), snow (dendrites and aggregates), graupel and frozen drops/hail]. Each type is described by a special size distribution function containing many categories (i.e. 33 bins). Atmospheric aerosols are also described using number density size-distribution functions. A spectral-bin microphysical model is very expensive from a computational point of view and has only been implemented into the 2D version of the GCE at the present time. The model is tested by studying the evolution of deep tropical clouds in the west Pacific warm pool region and in the mid-latitude continent with different concentrations of CCN: a low "c1ean"concentration and a high "dirty" concentration. In addition, differences and similarities between bulk microphysics and spectral-bin microphysical schemes will be examined and discussed.
Tao, Wei-Kuo↗
The Impact of Aerosols on Cloud and Precipitation Processes: Cloud-Resolving Model Simulations
Cloud microphysics are inevitably affected by the smoke particle (CCN, cloud condensation nuclei) size distributions below the clouds. Therefore, size distributions parameterized as spectral bin microphysics are needed to explicitly study the effects of atmospheric aerosol concentration on cloud development, rainfall production, and rainfall rates for convective clouds. Recently, two detailed spectral-bin microphysical schemes were implemented into the Goddard Cumulus Ensemble (GCE) model. The formulation for the explicit spectral-bin microphysical processes is based on solving stochastic kinetic equations for the size distribution functions of water droplets (i.e., cloud droplets and raindrops), and several types of ice particles [i.e.,pristine ice crystals (columnar and plate-like), snow (dendrites and aggregates), graupel and frozen drops/hail]. Each type is described by a special size distribution function containing many categories (i.e. 33 bins). Atmospheric aerosols are also described using number density size-distribution functions.A spectral-bin microphysical model is very expensive from a from a computational point of view and has only been implemented into the 2D version of the GCE at the present time. The model is tested by studying the evolution of deep tropical clouds in the west Pacific warm pool region using identical thermodynamic conditions but with different concentrations of CCN: a low "clean" concentration and a high "dirty" concentration. Besides the initial differences in aerosol concentration, preliminary results indicate that the low CCN concentration case produces rainfall at the surface sooner than the high CCN case but has less cloud water mass aloft. Because the spectral-bin model explicitly calculates and allows for the examination of both the mass and number concentration of species in each size categor, a detailed analysis of the instantaneous size spectrum can be obtained for the two cases. It is shown that since the low CCN case produces fewer droplets, larger sized develop due to the greater condensational and collectional growth, leading to a broader size spectrum in comparison to the high CCN case.
Tao, Wei-Kuo↗
The Impact of Aerosols on Cloud and Precipitation Processes: Cloud-Resolving Model Simulations
Cloud microphysics are inevitable affected by the smoke particle (CCN, cloud condensation nuclei) size distributions below the clouds. Therefore, size distribution parameterized as spectral bin microphysics are needed to explicitly study the effect of atmospheric aerosol concentration on cloud development, rainfall production, and rainfall rates convective clouds. Recently, two detailed spectral-bin microphysical schemes were implemented into the Goddard Cumulus Ensembel (GCE) model. The formulation for the explicit spectral-bim microphysical processes is based on solving stochastic kinetic equations for the size distribution functions of water droplets (i.e., cloud droplets and raindrops), and several types of ice particles [i.e., pristine ice crystals (columnar and plate-like), snow (dendrites and aggregates), groupel and frozen drops/hall] Each type is described by a special size distribution function containing many categories (i.e., 33 bins). Atmospheric aerosols are also described using number density size-distribution functions.A spectral-bin microphysical model is very expensive from a computational point of view and has only been implemented into the 2D version of the GCE at the present time. The model is tested by studying the evolution of deep cloud systems in the west Pacific warm pool region and in the mid-latitude using identical thermodynamic conditions but with different concentrations of CCN: a low "clean" concentration and a high "dirty" concentration. Besides the initial differences in aerosol concentration, preliminary results indicate that the low CCN concentration case produces rainfall at the surface sooner than the high CCN case but has less cloud water mass aloft. Because the spectral-bim model explicitly calculates and allows for the examination of both the mass and number concentration of cpecies in each size category, a detailed analysis of the instantaneous size spectrum can be obtained for the two cases. It is shown that since the low CCN case produces fever droplets, larger size develop due to greater condencational and collectional growth, leading to a broader size spectrum in comparison to the high CCN case.
Tao, Wei-Kuo↗
The Impact of Aerosols on Cloud and Precipitation Processes: Cloud-Resolving Model Simulations
Cloud microphysics is inevitably affected by the smoke particle (CCN, cloud condensation nuclei) size distributions below the clouds. Therefore, size distributions parameterized as spectral bin microphysics are needed to explicitly study the effects of atmospheric aerosol concentration on cloud development, rainfall production, and rainfall rates for convective clouds. Recently, two detailed spectral-bin microphysical schemes were implemented into the Goddard Cumulus Ensembel (GCE) model. The formulation for the explicit spectral-bin microphysical processes is based on solving stochastic kinetic equations for the size distribution functions of water droplets (i.e., cloud droplets and raindrops), and several types of ice particles [i.e. pristine ice crystals (columnar and plate-like), snow (dendrites and aggregates), graupel and frozen drops/hail]. Each type is described by a special size distribution function containing many categories (i.e. 33 bins). Atmospheric aerosols are also described using number density size distribution functions. A spectral-bin microphysical model is very expensive from a computational point of view and has only been implemented into the 2D version of the GCE at the present time. The model is tested by studying the evolution of deep tropical clouds in the west Pacific warm pool region and in the mid-latitude continent with different concentrations of CCN: a low "c1ean"concentration and a high "dirty" concentration. In addition, differences and similarities between bulk microphysics and spectral-bin microphysical schemes will be examined and discussed.
Tao, Wei-Kuo↗
The Impact of Aerosols on Cloud and Precipitation Processes: Cloud-Resolving Model Simulations
Cloud microphysics are inevitably affected by the smoke particle (CCN, cloud condensation nuclei) size distributions below the clouds. Therefore, size distributions parameterized as spectral bin microphysics are needed to explicitly study the effects of atmospheric aerosol concentration on cloud development, rainfall production, and rainfall rates for convective clouds. Recently, two detailed spectral-bin microphysical schemes were implemented into the Goddard Cumulus Ensemble (GCE) model. The formulation for the explicit spectral-bin microphysical processes is based on solving stochastic kinetic equations for the size distribution functions of water droplets (i.e., cloud droplets and raindrops), and several types of ice particles (i.e., pristine ice crystals (columnar and plate-like), snow (dendrites and aggregates), graupel and frozen drops/hail). Each type is described by a special size distribution function containing many categories (i.e. 33 bins). Atmospheric aerosols are also described using number density size-distribution functions. A spectral-bin microphysical model is very expensive from a computational point of view and has only been implemented into the 2D version of the GCE at the present time. The model is tested by studying the evolution of deep cloud systems in the west Pacific warm pool region, in the sub-tropics (Florida) and in the mid-latitude using identical thermodynamic conditions but with different concentrations of CCN: a low 'clean' concentration and a high 'dirty' concentration.
Tao, Wei-Kuo↗