Modeling Corrosion: Efficient Models and Validation for Long Term Degradation
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Katona, Ryan Michael [Sandia National Laboratories↗
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Computationally efficient models for aqueous organic redox flow batteries
The rising usage of intermittent energy has garnered the need for large scale energy storage systems. Redox flow batteries (RFB) based energy storage system shows promising potential. Numerical simulations and machine learning approaches have been widely used to study RFB performance. The development of autonomous material discovery framework and digital twin of energy storage system usually needs to query cell performance through fast response models. In this study, two computationally efficient models are introduced: a physics-based analytical flow battery model (EZBattery), and a machine learning operator model (Deep Operator Network, denoted by DeepONet). Both models can provide cell performance near instantly, and prediction accuracy was systematically examined on an application of evaluating the performances of a 780 cm 2 aqueous organic redox flow battery (AORFB), using potential anolyte candidates in dihydroxyphenazine (DHP)-based family of organic materials. A validated computationally expansive 3-dimensional multi-physics finite element model by COMSOL was used as the ground truth and provided the training data set for the DeepONet. 1280 samples were generated with 10 properties to mimic the different possible anolyte candidates, and the cell performances were evaluated under 10 different combined operating conditions. The accuracy comparisons for the two computationally efficient models show that both models can provide comparable accuracy in predicting cell charging/discharging voltage curves. DeepONet can provide slightly higher overall accuracy than EZBattery with faster calculation speed, but highly relies on the training dataset. EZBattery does not need a training dataset and can provide interpretable physics-based explanations of the results, while being more flexible to adjust to adapt any different cell designs, flow battery architectures, and electrolyte materials.
Analytical model↗
BOREAS TE-17 Production Efficiency Model Images
A Boreal Ecosystem-Atmospheric Study (BOREAS) version of the Global Production Efficiency Model (http://www.inform.umd.edu/glopem/) was developed by TE-17 (Terrestrial Ecology) to generate maps of gross and net primary production, autotrophic respiration, and light use efficiency for the BOREAS region. This document provides basic information on the model and how the maps were generated. The data generated by the model are stored in binary image-format files. The data files are available on a CD-ROM (see document number 20010000884), or from the Oak Ridge National Laboratory (ORNL) Distributed Active Archive Center (DAAC).
Hall, Forrest G.↗
A Solution Methodology and Computer Program to Efficiently Model Thermodynamic and Transport Coefficients of Mixtures
A solution methodology has been developed to efficiently model multi-specie, chemically frozen, thermally perfect gas mixtures. The method relies on the ability to generate a single (composite) set of thermodynamic and transport coefficients prior to beginning a CFD solution. While not fundamentally a new concept, many applied CFD users are not aware of this capability nor have a mechanism to easily and confidently generate new coefficients. A database of individual specie property coefficients has been created for 48 species. The seven coefficient form of the thermodynamic functions is currently used rather then the ten coefficient form due to the similarity of the calculated properties, low temperature behavior and reduced CPU requirements. Sutherland laminar viscosity and thermal conductivity coefficients were computed in a consistent manner from available reference curves. A computer program has been written to provide CFD users with a convenient method to generate composite specie coefficients for any mixture. Mach 7 forebody/inlet calculations demonstrated nearly equivalent results and significant CPU time savings compared to a multi-specie solution approach. Results from high-speed combustor analysis also illustrate the ability to model inert test gas contaminants without additional computational expense.
Ferlemann, Paul G.↗
A New BRDF Hotspot Model and its Use in Improving Radiative Transfer Model Efficiency and Application to VLIDORT-based PCRTM Model
The term “hotspot” refers to the sharp increase of reflectance occurring when incident (solar) and reflected (viewing) directions almost coincide in the backscatter direction. The accurate simulation of hotspot directional signatures is important for many remote sensing applications. The RossThick-LiSparse-Reciprocal (RTLSR) Bidirectional Reflectance Distribution Function (BRDF) model is widely used in radiative transfer simulations, and the hotspot model mostly used is from Maignan- Bréon but it typically requires large values of numerical quadrature and Fourier expansion terms in order to represent the hotspot accurately. To improve its use in atmospheric radiative transfer (RT) model simulations, we have developed a modified version based on the Maignan-Bréon’s hotspot BRDF model that converge much faster numerically, making it more practical for use in RT models that require Fourier expansion of BRDF to simulate the top-of-atmosphere (TOA) hotspot signatures. On basis of the vector linearized discrete ordinate radiative transfer model (VLIDORT), we have built a line-by-line based simulation system that can simulate the TOA radiance for atmospheres with 26 gases, different aerosols, dust and clouds, and surface with different BRDF. Using simulated results under diverse atmospheric conditions, we have developed VLIDORT-PCRTM model.
Xiaozhen Xiong↗
Efficiently modeling neural networks on massively parallel computers
Neural networks are a very useful tool for analyzing and modeling complex real world systems. Applying neural network simulations to real world problems generally involves large amounts of data and massive amounts of computation. To efficiently handle the computational requirements of large problems, we have implemented at Los Alamos a highly efficient neural network compiler for serial computers, vector computers, vector parallel computers, and fine grain SIMD computers such as the CM-2 connection machine. This paper describes the mapping used by the compiler to implement feed-forward backpropagation neural networks for a SIMD (Single Instruction Multiple Data) architecture parallel computer. Thinking Machines Corporation has benchmarked our code at 1.3 billion interconnects per second (approximately 3 gigaflops) on a 64,000 processor CM-2 connection machine (Singer 1990). This mapping is applicable to other SIMD computers and can be implemented on MIMD computers such as the CM-5 connection machine. Our mapping has virtually no communications overhead with the exception of the communications required for a global summation across the processors (which has a sub-linear runtime growth on the order of O(log(number of processors)). We can efficiently model very large neural networks which have many neurons and interconnects and our mapping can extend to arbitrarily large networks (within memory limitations) by merging the memory space of separate processors with fast adjacent processor interprocessor communications. This paper will consider the simulation of only feed forward neural network although this method is extendable to recurrent networks.
Farber, Robert M.↗
A computational efficient modelling of laminar separation bubbles
In predicting the aerodynamic characteristics of airfoils operating at low Reynolds numbers, it is often important to account for the effects of laminar (transitional) separation bubbles. Previous approaches to the modelling of this viscous phenomenon range from fast but sometimes unreliable empirical correlations for the length of the bubble and the associated increase in momentum thickness, to more accurate but significantly slower displacement-thickness iteration methods employing inverse boundary-layer formulations in the separated regions. Since the penalty in computational time associated with the more general methods is unacceptable for airfoil design applications, use of an accurate yet computationally efficient model is highly desirable. To this end, a semi-empirical bubble model was developed and incorporated into the Eppler and Somers airfoil design and analysis program. The generality and the efficiency was achieved by successfully approximating the local viscous/inviscid interaction, the transition location, and the turbulent reattachment process within the framework of an integral boundary-layer method. Comparisons of the predicted aerodynamic characteristics with experimental measurements for several airfoils show excellent and consistent agreement for Reynolds numbers from 2,000,000 down to 100,000.
Dini, Paolo↗
Modified Light Use Efficiency Model for Assessment of Carbon Sequestration in Grasslands of Kazakhstan: Combining Ground Biomass Data and Remote-sensing
A modified light use efficiency (LUE) model was tested in the grasslands of central Kazakhstan in terms of its ability to characterize spatial patterns and interannual dynamics of net primary production (NPP) at a regional scale. In this model, the LUE of the grassland biome (εn) was simulated from ground-based NPP measurements, absorbed photosynthetically active radiation (APAR) and meteorological observations using a new empirical approach. Using coarse-resolution satellite data from the Sea-viewing Wide Field-of-view Sensor (SeaWiFS), monthly NPP was calculated from 1998 to 2008 over a large grassland region in Kazakhstan. The modelling results were verified against scaled up plot-level observations of grassland biomass and another available NPP data set derived from a field study in a similar grassland biome. The results indicated the reliability of productivity estimates produced by the model for regional monitoring of grassland NPP. The method for simulation of εn suggested in this study can be used in grassland regions where no carbon flux measurements are accessible.
Kazakhstan↗
An Efficient Modelling Approach for Prediction of Porosity Severity in Composite Structures
Porosity, as a manufacturing process-induced defect, highly affects the mechanical properties of cured composites. Multiple phenomena affect the formation of porosity during the cure process. Porosity sources include entrapped air, volatiles and off-gassing as well as bag and tool leaks. Porosity sinks are the mechanisms that contribute to reducing porosity, including gas transport, void shrinkage and collapse as well as resin flow into void space. Despite the significant progress in porosity research, the fundamentals of porosity in composites are not yet fully understood. The highly coupled multi-physics and multi-scale nature of porosity make it a complicated problem to predict. Experimental evidence shows that resin pressure history throughout the cure cycle plays an important role in the porosity of the cured part. Maintaining high resin pressure results in void shrinkage and collapse keeps volatiles in solution thus preventing off-gassing and bubble formation. This study summarizes the latest development of an efficient FE modeling framework to simulate the gas and resin transport mechanisms that are among the major phenomena contributing to porosity.
Bedayat, Houman↗
A computationally efficient model for turbulent droplet dispersion in spray combustion
A novel model for turbulent droplet dispersion is formulated having significantly improved computational efficiency in comparison to the conventional point source stochastic sampling methodology. In the proposed model, a computational parcel representing a group of physical particles is considered to have a normal (Gaussian) probability density function (PDF) in three-dimensional space. The mean of each PDF is determined by Lagrangian tracking of each computational parcel, either deterministically or stochastically. The variance is represented by a turbulence-induced mean squared dispersion which is based on statistical inferences from the linearized direct modeling formulation for particle/eddy interactions. Convolution of the computational parcel PDF's produces a single PDF for the physical particle distribution profile. The validity of the new model is established by comparison with the conventional stochastic sampling method, where in each parcel is represented by a delta function distribution, for non-evaporating particles injected into simple turbulent air flows.
Litchford, Ron J.↗
An Exponential Luminous Efficiency Model for Hypervelocity Impact into Regolith
The flash of thermal radiation produced as part of the impact-crater forming process can be used to determine the energy of the impact if the luminous efficiency is known. From this energy the mass and, ultimately, the mass flux of similar impactors can be deduced. The luminous efficiency, Eta is a unique function of velocity with an extremely large variation in the laboratory range of under 8 km/s but a necessarily small variation with velocity in the meteoric range of 20 to 70 km/s. Impacts into granular or powdery regolith, such as that on the moon, differ from impacts into solid materials in that the energy is deposited via a serial impact process which affects the rate of deposition of internal (thermal) energy. An exponential model of the process is developed which differs from the usual polynomial models of crater formation. The model is valid for the early time portion of the process and focuses on the deposition of internal energy into the regolith. The model is successfully compared with experimental luminous efficiency data from laboratory impacts and from astronomical determinations and scaling factors are estimated. Further work is proposed to clarify the effects of mass and density upon the luminous efficiency scaling factors
Swift, Wesley R.↗
An Exponential Luminous Efficiency Model for Hypervelocity Impact into Regolith
The flash of thermal radiation produced as part of the impact-crater forming process can be used to determine the energy of the impact if the luminous efficiency is known. From this energy the mass and, ultimately, the mass flux of similar impactors can be deduced. The luminous efficiency, eta, is a unique function of velocity with an extremely large variation in the laboratory range of under 6 km/s but a necessarily small variation with velocity in the meteoric range of 20 to 70 km/s. Impacts into granular or powdery regolith, such as that on the moon, differ from impacts into solid materials in that the energy is deposited via a serial impact process which affects the rate of deposition of internal (thermal) energy. An exponential model of the process is developed which differs from the usual polynomial models of crater formation. The model is valid for the early time portion of the process and focuses on the deposition of internal energy into the regolith. The model is successfully compared with experimental luminous efficiency data from both laboratory impacts and from lunar impact observations. Further work is proposed to clarify the effects of mass and density upon the luminous efficiency scaling factors. Keywords hypervelocity impact impact flash luminous efficiency lunar impact meteoroid 1
Swift, W. R.↗
Predictive Efficiency Modeling for Lithium-Ion Cells at Various Relative Charge and Discharge C Rates for Electrified Powertrain Flight Demonstration
The Electrified Powertrain Flight Demonstration (EPFD) project aims to enhance battery efficiency by studying various Lithium-Ion (Li-ion) cell types. These cells are analyzed under different charging and discharging rates (C rates) to simulate a range of scenarios. As the EPFD project focuses on developing a sustainable hybrid/electric aircraft, it is essential to evaluate the efficiency, energy density, and weight of various battery cells. This ensures safety, reliability and optimal travel distance of the aircraft.
Battery↗
Efficient Modeling of Structural, Electronic, and Optical Properties of Silver and Gold Metal Nanoclusters and Alloys Using Optimized SCC-DFTB Parameters
Computation of optical properties using conventional time-dependent density functional theory (TD-DFT) is time-consuming and memory-intensive. In this study, we investigate the accuracy and efficiency of the density functional tight binding (DFTB) framework with newly optimized Slater–Koster (SK) parameters for modeling the structural, electronic properties, and absorption spectra of silver and gold nanoclusters and their alloys. Our investigation of the ground state (GS) properties demonstrates that the newly developed GS-SK parameters enable DFTB to closely approximate DFT-calculated bond lengths for octahedron, tetrahedron, icosahedra, and truncated octahedron with sizes Ag n /Au n (n = 19, 20, 38, 55), nanoclusters and Ag 20 /Au 20 nanoalloys, with a maximum deviation of approximately 0.15 Å. Formation energy results indicate that the GS-SK parameters can closely estimate changes in formation energies with alloy composition, and the comparison of electronic structures for Ag 20 , Au 20 , and AgAu alloy nanoclusters using the DFTB approximation reveals good agreement in the projected density of states (DOS) profiles and energy levels. A second set of SK parameters, ES-SK, has been developed to describe excited state (ES) properties, including the absorption spectra of silver octahedron Ag 19 , tetrahedral Ag n (n = 20, 56, 84), truncated octahedron Ag 38 , and icosahedra Ag 55 closed-shell clusters and their gold and alloy counterparts over a broad range of alloy compositions. This parametrization uses TD-DFTB calculations and fine-tunes the d and p eigenvalues by comparing them to reference absorption spectra from first-principles TD-DFT. This enables the generation of absorption spectra that closely match the reference spectra when plasmon excitation is dominant, as demonstrated by studying the plasmonic properties of icosahedral Ag n and Au n (n = 309 and 561) nanoparticles. This includes the rapid loss in plasmon quality when Au partially replaces Ag in alloy clusters. Furthermore, these results provide a foundation for addressing computational bottlenecks in plasmonics and with new prospects for applications in the quantum plasmonics for bimetallic alloys.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Efficient modeling of interconnects and capacitive discontinuities in high-speed digital circuits
Modeling of interconnects and associated discontinuities with the recent advances high-speed digital circuits has gained a considerable interest over the last decade although the theoretical bases for analyzing these structures were well-established as early as the 1960s. Ongoing research at the present time is focused on devising methods which can be applied to more general geometries than the ones considered in earlier days and, at the same time, improving the computational efficiency and accuracy of these methods. In this thesis, numerically efficient methods to compute the transmission line parameters of a multiconductor system and the equivalent capacitances of various strip discontinuities are presented based on the quasi-static approximation. The presented techniques are applicable to conductors embedded in an arbitrary number of dielectric layers with two possible locations of ground planes at the top and bottom of the dielectric layers. The cross-sections of conductors can be arbitrary as long as they can be described with polygons. An integral equation approach in conjunction with the collocation method is used in the presented methods. A closed-form Green's function is derived based on weighted real images thus avoiding nested infinite summations in the exact Green's function; therefore, this closed-form Green's function is numerically more efficient than the exact Green's function. All elements associated with the moment matrix are computed using the closed-form formulas. Various numerical examples are considered to verify the presented methods, and a comparison of the computed results with other published results showed good agreement.
Oh, K. S.↗
Anisotropic power diagrams for polycrystal modelling: Efficient generation of curved grains via optimal transport
Not Available
Buze, M. (ORCID:000000018617974X)↗
A Novel Diffuse Fraction‐Based Two‐Leaf Light Use Efficiency Model: An Application Quantifying Photosynthetic Seasonality across 20 AmeriFlux Flux Tower Sites
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Hao Yan↗
A computationally efficient modelling of laminar separation bubbles
The goal of this research is to accurately predict the characteristics of the laminar separation bubble and its effects on airfoil performance. To this end, a model of the bubble is under development and will be incorporated in the analysis section of the Eppler and Somers program. As a first step in this direction, an existing bubble model was inserted into the program. It was decided to address the problem of the short bubble before attempting the prediction of the long bubble. In the second place, an integral boundary-layer method is believed more desirable than a finite difference approach. While these two methods achieve similar prediction accuracy, finite-difference methods tend to involve significantly longer computer run times than the integral methods. Finally, as the boundary-layer analysis in the Eppler and Somers program employs the momentum and kinetic energy integral equations, a short-bubble model compatible with these equations is most preferable.
Maughmer, Mark D.↗