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At least 1,099 records · Page 61

An adaptive, data-driven multiscale approach for dense granular flows

The accuracy of coarse-grained continuum models of dense granular flows is limited by the lack of high-fidelity closure models for granular rheology. One approach to addressing this issue, referred to as the hierarchical multiscale method, is to use a high-fidelity fine-grained model to compute the closure terms needed by the coarse-grained model. The difficulty with this approach is that the overall model can become computationally intractable due to the high computational cost of the high-fidelity model. In this work, we describe a multiscale modeling approach for dense granular flows that utilizes neural networks trained using high-fidelity discrete element method (DEM) simulations to approximate the constitutive granular rheology for a continuum incompressible flow model. Our approach leverages an ensemble of neural networks to estimate predictive uncertainty that allows us to determine whether the rheology at a given point is accurately represented by the neural network model. Additional DEM simulations are only performed when needed, minimizing the number of additional DEM simulations required when updating the rheology. This adaptive coupling significantly reduces the overall computational cost of the approach while controlling the error. In addition, the neural networks are customized to learn regularized rheological behavior to ensure well-posedness of the continuum solution. We first validate the approach using two-dimensional steady-state and decelerating inclined flows. We then demonstrate the efficiency of our approach by modeling three-dimensional sub-aerial granular column collapse for varying initial column aspect ratios, where our multiscale method compares well with the computationally expensive computational fluid dynamics (CFD)-DEM simulation.

Dense granular flows↗

Species Extrapolation of Propyl Acetate Dose Metrics

We demonstrate the ability of the propyl PBPK model to predict dose metrics of propyl acetate, propanol, and propionic acid from a standard 90-day subchronic inhalation study of propyl acetate in male and female rats. The model was used to predict the same dose metrics in “reference” male and female humans using the same exposure conditions. Finally, we used reverse dosimetry with the model to predict what exposure conditions would lead to the same dose metrics measured in rats. These extrapolations of internal dose metrics based on known species differences in physiology and measured differences in metabolism offer a more scientific species extrapolation than conventional uncertainty approaches, potentially of interest for risk assessment.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

ACES: Infrastructure As Code. Model Optimization and Performance Capability

Infrastructure as Code (IaC) refers to managing infrastructure (networks, physical/virtual machines, storage, and connection topology) in a descriptive model/language, rather than configuring it manually or using interactive configuration tools. Just like source code can be compiled to generate the same binary code, IaC enables generating the same environment every time it is applied. IaC is a key DevOps practice and is generally used in conjunction with continuous integration (CI) and continuous delivery (CD). In CI, all code changes are merged into a mainline branch and validated multiple times a day as developers check in their changes to the source code. In CD on the other hand, code changes are automatically packaged for a new release-to-production on a regular basis. This typically enables teams to deliver software changes much more quickly and often. Developing and managing the ACES platform using (IaC) is vital for the robust deployment and continued sustainment of this foundational computing capability. IaC and DevOps practices will help us solve many of the common challenges often encountered in developing and maintaining compute infrastructure. First, it will make the provisioning, deployment, and maintenance of the compute infrastructure across multiple environments much more efficient. Second, these processes help make the overall system much more stable by continuously testing new changes as they are introduced to the system. Third, it allows us to be much more confident of the security controls in place since they can be tested as part of the CI process and all new changes can be audited and tracked. Finally, IaC enables the ACES Platform to be adaptable to the emerging technologies due to its ability to spin up different test beds to evaluate and incorporate these technologies. This document addresses common infrastructure-management challenges, describes what happens if they are not addressed, and highlights the value of utilizing IaC to tackle them. Finally, we will provide a high-level overview of the IaC and DevOps practices being utilized by the ACES Platform team.

97 MATHEMATICS AND COMPUTING↗

2023 FORCE Development Status Update

Technical and economic analysis of integrated energy systems (IES) using software models is a complex process requiring multiple commodity market decision analysis, optimal control, process modeling, and stochastic analysis. Many assumptions used in traditional energy analysis tools do not hold in future energy markets with significant storage and variable renewable energy sources (VRE), let alone with multiple commodity markets. Capturing these intricate elements for accurate techno-economic analysis of IES led to the development of the Framework for Optimization of ResourCes and Economics (FORCE) tool suite under the U.S. Department of Energy’s Integrated Energy Systems crosscutting technology program. With the aim of a full framework release in 2025, many improvements to the FORCE tool suite were developed in fiscal year 2023 (FY23). These improvements broadly fit into three focuses for development of FORCE: capability, accessibility, and reliability. Capability refers to the ability of FORCE to accurately model the technical and economic viability of various IES. Accessibility refers to ease-of-use for new and existing IES analysts to efficiently set up, analyze, and produce results using FORCE. Reliability refers to the consistency of the software, allowing consistency to analysis regardless of erstwhile changes to the software. In addition to many smaller changes, there are three major capability improvements in FORCE in FY23. In summary, FORCE developments in FY23 have moved us close to all the capability requirements for FORCE 1.0 to be delivered in FY25. Inclusion of Bayesian optimization, resilience metrics, and levelized cost analysis expand the capability, accessibility, and reliability of FORCE.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Evaluating long-term model-based scenarios of the energy system

Energy-economic models are used to provide science-based decision support in a variety of contexts. Analyses using these tools often involve defining a “reference” scenario, which serves as a counterfactual against which alternative scenarios are compared. Evaluating scenarios, including reference scenarios, is critical for establishing the credibility of the analyses these models support. We propose a framework for evaluating energy system scenarios which consists of three parts – a qualitative storyline, quantitative metrics, and evaluation criteria. We apply this framework to the reference scenario for GCAM-USA, a version of the global human-Earth system model GCAM (Global Change Assessment Model) with state-level detail in the United States, focusing on the evolution of the electric power sector. We develop new visual analytic tools to facilitate the evaluation of model outcomes in 51 sub-national regions, and demonstrate how scenario performance can be tracked and compared across four quantifications of the GCAM-USA reference scenario.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Modeling stratified flames with and without shear using multiple mapping conditioning

A stochastic sparse particle approach is coupled with an artificial thickening flame (ATF) model for large eddy simulations (LES) to predict a series of turbulent premixed-stratified flames with and without shear and stratification. The thickened reaction progress variable serves as reference variable for the multiple mapping conditioning (MMC) mixing model which emulates turbulent mixing of the stochastic particles. The key feature of MMC is to enforce localness in this reference space when particle pairs are mixed and prevents unphysical mixing of burnt and unburnt fluid across the flame front. We apply MMC-ATF to three flames of a series of turbulent stratified flames and validate the method by comparison with experimental data. The new measurements feature increased accuracy in comparison to previously published data of the same flames due to a better signal-to-noise ratio and a setup which is less prone to beam steering. All flame locations are well predicted by the LES-ATF approach and an analysis of the MMC particle statistics demonstrates that MMC preserves the flamelet-like behaviour in regions where the experiments show low scatter around the flamelet solution. Predicted (local) deviations from the flamelet-solution are comparable to deviations observed in the measurements and variations in the flame structure due to differences in stratification and shear are reasonably well captured by the method.

47 OTHER INSTRUMENTATION↗

Reference Architecture Discussion [Slides]

NREL is developing reference architectures - industry-validated and verified models - to provide a common operational view and emulation environment for analyzing risk to the energy sector. In this presentation, we overview our work in developing these architectures.

97 MATHEMATICS AND COMPUTING↗

Evaluation of CMIP5 Model Precipitation Using PERSIANN-CDR

Abstract The purpose of this study is to use the PERSIANN–Climate Data Record (PERSIANN-CDR) dataset to evaluate the ability of 32 CMIP5 models in capturing the behavior of daily extreme precipitation estimates globally. The daily long-term historical global PERSIANN-CDR allows for a global investigation of eight precipitation indices that is unattainable with other datasets. Quantitative comparisons against CPC daily gauge; GPCP One-Degree Daily (GPCP1DD); and TRMM 3B42, version 7 (3B42V7), datasets show the credibility of PERSIANN-CDR to be used as the reference data for global evaluation of CMIP5 models. This work uniquely defines different study regions by partitioning global land areas into 25 groups based on continent and climate zone type. Results show that model performance in warm temperate and equatorial regions in capturing daily extreme precipitation behavior is largely mixed in terms of index RMSE and correlation, suggesting that these regions may benefit from weighted model averaging schemes or model selection as opposed to simple model averaging. The three driest climate regions (snow, polar, and arid) exhibit high correlations and low RMSE values when compared against PERSIANN-CDR estimates, with the exceptions of the cold regions showing an inability to capture the 95th and 99th percentile annual total precipitation characteristics. A comprehensive assessment of each model’s performance in each continent–climate zone defined group is provided as a guide for both model developers to target regions and processes that are not yet fully captured in certain climate types, and for climate model output users to be able to select the models and/or the study areas that may best fit their applications of interest.

Nguyen, Phu↗

Distillation-based Droplet Modeling of Non-Ideal Oxygenated Gasoline Blends: Investigating the Role of Droplet Evaporation on PM Emissions

In some studies, a relationship has been observed between increasing ethanol content in gasoline and increased particulate matter (PM) emissions from vehicles equipped with spark ignition engines. The fundamental cause of the PM increase seen for moderate ethanol concentrations is not well understood. Ethanol features a greater heat of vaporization (HOV) than gasoline and also influences vaporization by altering the liquid and vapor composition throughout the distillation process. A droplet vaporization model was developed to explore ethanol's effect on the evaporation of aromatic compounds known to be PM precursors. The evolving droplet composition is modeled as a distillation process, with non-ideal interactions between oxygenates and hydrocarbons accounted for using UNIFAC group contribution theory. Predicted composition and distillation curves were validated by experiments. Detailed hydrocarbon analysis was applied to fuel samples and to distillate fractions, and used as input for the initial droplet composition. With composition calculated throughout the distillation, the changing HOV and other physical properties can be found using reference data. The droplet can thus be modeled in terms of energy transfer, which in turn provides the transient mass transfer, droplet temperature, and droplet diameter. Model predictions suggest that non-ideal vapor-liquid equilibrium along with an increase in HOV can alter the droplet composition evolution. Results predict that the presence of ethanol causes enrichment of the higher boiling fractions (T90+) in the aromatic components as well as lengthens the droplet lifetime. A simulation of the evaporation process in a transient environment as experienced within an engine cylinder predicts a decrease in mixing time of the heaviest fractions of the fuel prior to spark initiation, possibly explaining observations linking ethanol to PM.

02 PETROLEUM↗

Reactor physics benchmark of Westinghouse PWR core design suite for high burnup/high enrichment fuel - Part 2: 2D and 3D core simulations

Westinghouse has performed a comprehensive set of code-to-code benchmark comparisons to corroborate application of its state-of-the-art NEXUS-based code suite to high burnup and high enrichment (HB/HE) fueled PWR core design and reload analysis. The benchmark consisted of a progression in complexity from modeling single 2D pin cells, through 2D lattices and finally to whole core 2D and then 3D scenarios. The accompanying paper (Part 1) presented the results for a variety of pin cell and lattices representative of high energy cores and established the ability of the MPACT code to accurately match the predictions of the Monte-Carlo code SERPENT2 such that the former may be used as a surrogate reference code in spatially complex whole core modeling applications where using Monte-Carlo methods is somewhat impractical. This paper focuses on comparisons at the whole core level using a representative high power density 3-loop Westinghouse NSSS core operating for 24 month cycles employing high enriched fuel with use of combined burnable absorbers to hold down excess reactivity. The evolution of the core reactivity and power distribution characteristics throughout the cycle are calculated using the Westinghouse NEXUS-based code suite and compared to the results using MPACT. The results of this whole core benchmark confirm the conclusions that the Westinghouse code suite accurately models HB/HE fuel designs, with very good prediction of core reactivity and power distribution throughout the cycle. The industry can be confident that the NEXUS code system can be deployed to support PWR reload safety and operational analyses for cores featuring HB/HE fuel and 24-month cycle operation. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

WaterTAP Technical Brief: Ion Exchange Model Demonstration and Optimization

Ion exchange is an important water treatment process for removal of targeted contaminants, including those associated with hardness. In this report, we introduce the ion exchange model developed for WaterTAP and present some example analysis of Ca 2+ removal for 0.1 MGD and 10 MGD systems. The model is a single-component, steady-state implementation that enables process optimization based on the influent ion concentration, resin capacity, and resin selectivity. Based on a survey of costing references for ion exchange, the WaterTAP ion exchange model returns reasonable estimates for the levelized cost of water (LCOW) of an ion exchange process, and performs as expected when critical design parameters, such as the resin capacity and selectivity, are varied.

54 ENVIRONMENTAL SCIENCES↗

Dynamic Model of Active Front-End Converters with 2DOF-PI Controllers for DC Bus Voltage Control

In most of the research, a conventional one degree-of-freedom type proportional-integral controller (1DOF-PI) is used for the regulation of the dc bus voltage in an Active Front-End Converter (AFEC). This paper proposes a two degree-of-freedom type proportional-integral controller (2DOF-PI) for the regulation of dc bus voltage in an AFEC. Such a controller eliminates the left-half plane (LHP) zero in the command-to-output transfer function for dc bus voltage regulation that is inherent to the conventional 1DOF-PI for this application. The dynamic model of an AFEC in the synchronous reference frame (SRF) is presented. An inner current control and outer dc voltage control loop is built for controlling the AFEC. Vector-control scheme is employed to achieve decoupled control of direct-axis and quadrature-axis currents. The outer dc voltage control loop is designed with a 2DOF-PI to complete the control system. Transfer function (TF) of the controller is derived based on the presented model and used to calculate the controller gains. Transient and steady state performance of the designed controllers are investigated in MATLAB/Simulink and results presented.

Thapa, Anup↗

ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules

One of the grand challenges in modern theoretical chemistry is designing and implementing approximations that expedite ab initio methods without loss of accuracy. Machine learning (ML) methods are emerging as a powerful approach to constructing various forms of transferable atomistic potentials. They have been successfully applied in a variety of applications in chemistry, biology, catalysis, and solid-state physics. However, these models are heavily dependent on the quality and quantity of data used in their fitting. Fitting highly flexible ML potentials, such as neural networks, comes at a cost: a vast amount of reference data is required to properly train these models. We address this need by providing access to a large computational DFT database, which consists of more than 20 M off equilibrium conformations for 57,462 small organic molecules. We believe it will become a new standard benchmark for comparison of current and future methods in the ML potential community.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

ANSI/ASHRAE/IES Standard 90.1-2010 Performance Rating Method Reference Manual

This document is intended to be a reference manual for the Appendix G Performance Rating Method (PRM) of ANSI/ASHRAE/IES Standard 90.1- 2010 (Standard 90.1-2010).The PRM is used for rating the energy efficiency of commercial and high-rise residential buildings with designs that exceed the requirements of Standard 90.1. The procedures and processes described in this manual are designed to provide consistency and accuracy by filling in gaps and providing additional details needed by users of the PRM. It should be noted that this document is created independently from ASHRAE and SSPC 90.1 and is not sanctioned nor approved by either of those entities . Potential users of this manual include energy modelers, software developers and implementers of “beyond code” energy programs. Energy modelers using ASHRAE Standard 90.1-2010 for beyond code programs can use this document as a reference manual for interpreting requirements of the Performance Rating method. Software developers, developing tools for automated creation of the baseline model can use this reference manual as a guideline for developing the rules for the baseline model.

99 GENERAL AND MISCELLANEOUS↗

Corn Wet Milling

This unit process models the wet mill processing of corn to produce dextrose. This unit process includes co-products. The reference flow is 1 kg of dextrose. To access the model referenced in the report, please visit https://www.netl.doe.gov/energy-analysis/details?id=D52AD3B9-002C-48C7-94C6-72CEDB20FD85

09 BIOMASS FUELS↗

SU-E-T-47: Application of the Repair-Misrepair-Fixation RBE Model to Describe the Results of High Resolution Proton Irradiation Cell Survival Experiments

Purpose: To develop a system to rapidly and accurately calculate RBE with the repair-misrepair-fixation (RMF) model for proton therapy data sets and to evaluate its effectiveness in modeling RBE for cell survival experiments performed with the H460 cell line for a range of proton LET. Methods: A system for using the Monte Carlo Damage Simulation (MCDS) software with high performance computing was developed. Input for the MCDS software for a range of proton energies in increments of 0.1 MeV was generated and simulated. The output data were then used to determine doseaveraged quantities for the RMF model based on equivalently binned proton energy spectra. The method was applied to calculate RBE at 50% survival for experimental cell survival data. Experimental data were obtained using a system which allowed for the accumulation of cell survival data at known values of dose-averaged proton LETs at a range of doses. RBE was calculated based directly on a Cs-137 reference experiment and, additionally, according to fitted values of the θ and κ terms of the RMF model. Results: Dose-averaged RMF model quantities were calculated using the HPC system. Compared to experimental RBE determined using a Cs-137 irradiation as a reference, the RBE from the model differed by at most 49%. RBE based on the fitted values of θ and κ differed by at most 18% for the highest LET. Conclusion: A system for rapidly generating data necessary to calculate RBE with the RMF model has been developed. For the H460 cell line, the RMF model could not reproduce the experimentally determined RBE based solely on the photon reference data. Fitting of the θ and κ terms of the RMF model indicates that their values increase for proton LET exceeding approximately 10 keV/µm. NIH Program Project Grant P01CA021239.

60 APPLIED LIFE SCIENCES↗

Singlet-paired coupled cluster theory for open shells

Restricted single-reference coupled cluster theory truncated to single and double excitations accurately describes weakly correlated systems, but often breaks down in the presence of static or strong correlation. Good coupled cluster energies in the presence of degeneracies can be obtained by using a symmetry-broken reference, such as unrestricted Hartree-Fock, but at the cost of good quantum numbers. A large body of work has shown that modifying the coupled cluster ansatz allows for the treatment of strong correlation within a single-reference, symmetry-adapted framework. The recently introduced singlet-paired coupled cluster doubles (CCD0) method is one such model, which recovers correct behavior for strong correlation without requiring symmetry breaking in the reference. In this, we extend singlet-paired coupled cluster for application to open shells via restricted open-shell singlet-paired coupled cluster singles and doubles (ROCCSD0). The ROCCSD0 approach retains the benefits of standard coupled cluster theory and recovers correct behavior for strongly correlated, open-shell systems using a spin-preserving ROHF reference.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Comparative genomics of Aspergillus nidulans and section Nidulantes

Aspergillus nidulans is an important model organism for eukaryotic biology and the reference for the section Nidulantes in comparative studies. In this study, we de novo sequenced the genomes of 25 species of this section. Whole-genome phylogeny of 34 Aspergillus species and Penicillium chrysogenum clarifies the position of clades inside section Nidulantes. Comparative genomics reveals a high genetic diversity between species with 684 up to 2433 unique protein families. Furthermore, we categorized 2118 secondary metabolite gene clusters (SMGC) into 603 families across Aspergilli, with at least 40 % of the families shared between Nidulantes species. Genetic dereplication of SMGC and subsequent synteny analysis provides evidence for horizontal gene transfer of a SMGC. Proteins that have been investigated in A. nidulans as well as its SMGC families are generally present in the section Nidulantes, supporting its role as model organism. The set of genes encoding plant biomass-related CAZymes is highly conserved in section Nidulantes, while there is remarkable diversity of organization of MAT-loci both within and between the different clades. This study provides a deeper understanding of the genomic conservation and diversity of this section and supports the position of A. nidulans as a reference species for cell biology.

Theobald, Sebastian [Technical University of Denma↗