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At least 325 records · Page 18

Computational Fluid Dynamics Modeling to Simulate a Combined Reforming Process for Syngas and Hydrogen Production

An Oxygen Transport Membrane (OTM) combined reforming technology for producing syngas and hydrogen integrates the advantages of multiple processes—steam methane reforming (SMR), autothermal reforming (ATR), an air separation unit (ASU)—into a single integrated technology. The OTM consists of a primary reforming tube, in which desulfurized natural gas is partially reformed by steam at high pressure in the presence of a metal catalyst. This process is followed in series by a ceramic OTM with a secondary reformer, in which residual methane reforms and O 2 - ions react with a portion of the CO and H 2 fuel to provide the heat to support both primary and secondary reforming. Although the OTM combined reformer technology for syngas and H 2 production has been substantially developed in the last decade, several challenges that affect the overall production efficiency and reliability are yet to be fully understood, addressed, and resolved. Therefore, developing Computational Fluid Dynamics (CFD) models that incorporate fluid dynamics, mass transport, kinetics, heat transport, and structural mechanics is critical to understanding and minimizing the probability of tube failures during the startup and operation. In this report, an exhaustive literature review was performed to survey the current state of technology for producing syngas and H 2 using either conventional or renewable energy sources. The feedstocks reviewed include natural gas and coal for the conventional technologies, whereas biomass, solar, wind, and nuclear energy for the renewable technologies. The existing industry-grade COMSOL multiphysics models of OTM were upgraded for the latest software release. In addition, they were improved to help achieve grid and solver independence and were successfully ported on the ORNL high-performance computing clusters to speed up their run times. A 42% reduction in the simulation run time was achieved. A new higher-fidelity CFD model of an OTM tube was developed in the StarCCM+ simulation platform. This new model was designed to simulate various physics using first principles, e.g., turbulent flow, heat transfer, and chemical reactions while avoiding unnecessary simplifications. The resulting predictions were qualitatively assessed and provided useful insights into the multiphysics complexity of an OTM tube.

08 HYDROGEN↗

A method for high order linear system reduction and nonlinear system simplification

Least-squares-type algorithms for reducing the order of linear systems in the frequency domain and simplifying nonlinear systems in time domain are developed and demonstrated. The possible model structures are represented as nodes in a tree, and costs along the branches are assigned using the repeated-Gram-Schmidt orthogonalization procedure of Desrochers and Saridis (1980), permitting identification of the optimal n-term model by searching the tree to depth n, with no need for parameter identification. The efficiency and flexibility of the algorithms is shown in applications to the eighth-order linear system studied by Hsia (1972), a three-state eight-nonlinear-term aircraft-dynamics problem, and the related linear-controller problem (Garrard and Jordan, 1977).

Desrochers, A. A.↗

Local sensory control of a dexterous end effector

A numerical scheme was developed to solve the inverse kinematics for a user-defined manipulator. The scheme was based on a nonlinear least-squares technique which determines the joint variables by minimizing the difference between the target end effector pose and the actual end effector pose. The scheme was adapted to a dexterous hand in which the joints are either prismatic or revolute and the fingers are considered open kinematic chains. Feasible solutions were obtained using a three-fingered dexterous hand. An algorithm to estimate the position and orientation of a pre-grasped object was also developed. The algorithm was based on triangulation using an ideal sensor and a spherical object model. By choosing the object to be a sphere, only the position of the object frame was important. Based on these simplifications, a minimum of three sensors are needed to find the position of a sphere. A two dimensional example to determine the position of a circle coordinate frame using a two-fingered dexterous hand was presented.

Pinto, Victor H.↗

Learning In networks

Intelligent systems require software incorporating probabilistic reasoning, and often times learning. Networks provide a framework and methodology for creating this kind of software. This paper introduces network models based on chain graphs with deterministic nodes. Chain graphs are defined as a hierarchical combination of Bayesian and Markov networks. To model learning, plates on chain graphs are introduced to model independent samples. The paper concludes by discussing various operations that can be performed on chain graphs with plates as a simplification process or to generate learning algorithms.

Buntine, Wray L.↗

Precision Projector Laboratory: Detector Characterization with an Astronomical Emulation Testbed

As astronomical observations benefit from improved sensitivity, the effectiveness of scientific programs is becoming limited by systematics that often originate in poorly understood image sensor behavior. Traditional, bottom-up detector characterization methods provide one way to model underlying detector physics, and generate ever more faithful numerical simulations, but this approach is vulnerable to preconceptions and over-simplification. The alternative top-down approach is laboratory emulation, which enables observation, calibration, and analysis scenarios to be tested without relying on a complete understanding of the underlying physics. This complements detector characterization and simulation efforts by testing their validity. We describe a laboratory facility and experimental testbed that supports the emulation of a wide range of mission concepts such as gravitational weak lensing measurements by WFIRST and high precision spectrophotometry of transiting exoplanets by JWST. An Offner relay projects readily customizable "scenes" (e.g. stars, galaxies, spectra) with very low optical aberration over the full area of a typical optical or near infrared image sensor. f/8 and slower focal ratios may be selected, spanning those of most proposed space missions and approximating the point spread function (PSF) size of seeing limited ground based surveys. Diffraction limited PSFs are projected over a wide field of view and wavelength range to deliver highly predictable image patterns down to sub-pixel scales with stable intensity and fine motion control. The testbed enables realistic validation of detector performance on science-like images, which aids mission design and survey strategy, as well as targeted investigations of various detector effects.

Seshadri, Suresh↗

Impact of vertical and seasonal variation in leaf traits on simulating soybean canopy photosynthesis via 1D and 3D modeling

Accurate modeling of photosynthesis is crucial for predicting crop productivity and quantifying the carbon cycle in agroecosystems. Leaf traits are essential inputs for modeling canopy photosynthesis. Yet, many existing models still use fixed plant functional type (PTF)-based values to parameterize leaf traits under a big-leaf or two-big-leaf assumption, neglecting their vertical profiles and seasonal changes. This simplification may introduce significant uncertainties in estimating gross primary productivity (GPP). In this study, we simulated soybean GPP and tested the effects of vertical and seasonal variation in three key leaf photosynthetic traits: the maximum carboxylation rate at 25 °C (Vcmax 25 ), leaf chlorophyll content (LCC), and leaf mass per area (LMA) in the 1D-SCOPE and 3D-Helios models. Weekly field measurements were conducted during the growing season of 2024 to support the simulation. We designed ten leaf trait parameterization schemes by incorporating different combinations of vertical profiles and seasonal changes, while assuming homogeneous canopy architecture in both models. Our results revealed that Vcmax 25 vertical and seasonal variation had the strongest influence on simulated GPP in both 1D and 3D models, while LCC and LMA effects were minimal. Particularly, the scheme with an empirically parameterized Vcmax 25 profile achieved comparable performance to the scheme with the measured Vcmax 25 profile. Both 1D-SCOPE and 3D-Helios accurately modeled GPP (SCOPE: R 2 = 0.87, Bias = 0.55 µmol m⁻² s⁻¹; Helios: R 2 = 0.9, Bias = 0.22 µmol m⁻² s⁻¹) under the most complex scheme, and their responses to vertical and seasonal variation in leaf traits were consistent, demonstrating the robustness of our findings. Based on our findings, we propose a scalable framework for parameterizing leaf traits to improve GPP simulations. This study contributes to improving the representation of leaf trait dynamics in canopy-level photosynthesis models, potentially enhancing our ability to predict crop productivity and understand agroecosystem carbon dynamics.

54 ENVIRONMENTAL SCIENCES↗

Model quantification of the effect of coproducts and refinery co-hydrotreating on the economics and greenhouse gas emissions of a conceptual biomass catalytic fast pyrolysis process

Here we present model results for a scaled-up conceptual process informed by bench scale biomass catalytic fast pyrolysis (CFP) and hydrotreating experimental data. This process uses a Pt/TiO 2 catalyst during CFP, which produces a partially deoxygenated organic biocrude intermediate that is then hydroprocessed to a hydrocarbon fuel blendstock; the catalyst also enables high yields of acetone and methyl-ethyl-ketone (MEK) coproducts. Two options for hydroprocessing were modeled: (A) co-hydrotreating at a petroleum refinery using hydrogen sourced from steam reforming of natural gas and (B) standalone hydrotreating at a biorefinery using hydrogen sourced from CFP off gases. The results revealed that Case A was economically advantageous with a modeled minimum fuel selling price (MFSP) of $\$$2.83/GGE or gallon gasoline equivalent (in 2016 US dollars), while the additional cost of standalone hydrotreating facilities in Case B increased the MFSP to $3.13/GGE. Conversely, greenhouse gas (GHG) emissions were lower for Case B (3.9 g CO 2 e/MJ) compared to Case A (21.5 g CO 2 e/MJ) due to the use of biogenic (Case B) and fossil-derived (Case A) hydrogen. In a third option (Case C), the requirements for separation and purification of acetone and MEK were removed from the refinery co-processing scenario (Case A) to evaluate the impacts of this process simplification. Elimination of these coproducts increased the MFSP to $3.21/GGE and GHG emissions to 35 g CO 2 e/MJ. These comparisons based on our detailed conceptual models provide economic and sustainability guidance regarding processing choices for future biorefineries. While refinery coprocessing using existing equipment and the production of relatively valuable coproducts can benefit the economics, the hydrogen-source and biogenic coproducts can have significant impacts on the sustainability of the process, and feasibility to use CFP off-gases or other renewable sources for hydrogen production can help lower GHG emissions.

09 BIOMASS FUELS↗

Linearized modeling and optimization of shared mooring systems

Shared mooring systems, where adjacent platforms are tethered directly to each other, can reduce anchor quantities and mooring line lengths in a floating array but also introduce new modeling and design challenges. This paper presents and demonstrates a first-order approach to modeling and designing shared mooring systems that simplifies these challenges. We formulate a general, linearized model for the force-displacement response of shared mooring systems, including inter-platform couplings. Using this linearization, we realize significant simplifications to the shared mooring system design problem and propose a corresponding design optimization approach. Finally, we demonstrate the complete approach on a variety of shared-mooring floating wind farm layouts with generic design assumptions and constraints. Some fundamental observations about shared mooring systems can be made from the results. Polygonal array layouts with perpendicular anchor positions appear to maximize shared mooring system efficiency. Also, arrays with greater levels of sharing tend to exhibit larger deviations in offsets between platforms. Overall, the results show how the linearized approach can be applied to efficiently evaluate and systematically optimize preliminary shared mooring system designs.

17 WIND ENERGY↗

Distance-Weighted Graph Neural Networks on FPGAs for Real-Time Particle Reconstruction in High Energy Physics

Graph neural networks have been shown to achieve excellent performance for several crucial tasks in particle physics, such as charged particle tracking, jet tagging, and clustering. An important domain for the application of these networks is the FGPA-based first layer of real-time data filtering at the CERN Large Hadron Collider, which has strict latency and resource constraints. We discuss how to design distance-weighted graph networks that can be executed with a latency of less than one μs on an FPGA. To do so, we consider a representative task associated to particle reconstruction and identification in a next-generation calorimeter operating at a particle collider. We use a graph network architecture developed for such purposes, and apply additional simplifications to match the computing constraints of Level-1 trigger systems, including weight quantization. Using the hls4ml library, we convert the compressed models into firmware to be implemented on an FPGA. Performance of the synthesized models is presented both in terms of inference accuracy and resource usage.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Stresses in a three-dimensional unidirectional composite containing broken fibers

An approximate solution is developed for the determination of the interlaminar normal and shear stresses in the vicinity of a crack in a three dimensional composite containing unidirectional linearly elastic fibers in an infinite linearly elastic matrix. In order to reduce the complexity of the formulation, certain assumptions are made as to the physically significant stresses to be retained. These simplifications reduce the partial differential equations of elasticity to differential-difference equations which are tractable using Fourier transform techniques. This 'material modeling' approach is in contrast with solutions developed by considering each lamina as a homogeneous, orthotropic layer. The resulting solution does not contain the classical singular stress field for the fibers and the influence of broken fibers on unbroken fibers is felt by a change in stress concentration factors. The matrix stresses however, are unbounded as the fiber spacing vanishes and an equivalent fiber-matrix geometry is proposed which gives the correct singular behavior. The numerical solution is considered in detail and several specific examples are presented. The potential for damaged or debonded zones to be generated by an embedded crack is discussed, and stress concentration factors for fibers near the crack are given. Detailed comparisons are made between the present solution, the analogous two-dimensional problem, and corresponding shear-lag models.

Goree, J. G.↗

Impact of Storage Dispatch Assumptions on Resource Adequacy and Capacity Credit

Representing energy-limited resources in power system probabilistic resource adequacy assessment introduces new considerations that invalidate classical modeling assumptions. In particular, such resources have multi-period operating objectives and constraints that in real systems are addressed via a sequence of rolling intertemporal optimizations. Ideally, adequacy models would develop dispatch decisions by solving a similar sequence of problems, but this approach has historically been too computationally intensive for practical use in Monte Carlo simulations, with studies making use of simplifying approximations instead. These simplifications have the potential to distort the assessed value of energy-limited resources on the system.This work describes three classes of storage dispatch assumptions in current use and discusses their theoretical differences. It then provides an empirical analysis of their differences on test systems with different levels of storage, assessing the potential for a study's modeling assumptions to influence the perceived contribution of energy-limited resources.

capacity credit↗

Operation of helium sub-atmospheric multistage cryogenic centrifugal compressor trains: Part 2 – Transient modeling and pump-down path selection

Low-pressure conditions required for operation of helium cryogenic systems below the normal boiling point (i.e. 4.2 K) are established through a transient process, commonly referred to as ‘pump-down’. This process is defined as the transition from pressures above atmospheric conditions to the saturation pressure which corresponds to a specified operational temperature. The FRIB 2 K system consists of five cryogenic centrifugal compressors which are operated in series. Historically, the pump-down process path has been established through empirical methods and system operator experience. Investigation into the pump-down process at FRIB aimed to develop a pump-down methodology which relies on theoretical model predictions rather than empirically developed process paths. Ensuring stable operation during the pump-down process involved application of a centrifugal compressor performance prediction model, which is described in Part 1 of this paper. Compressor performance maps can be directly used to evaluate the stability of a selected pump-down path and anticipate the overall reliability of the selected path. In conjunction with the compressor performance maps, a system pressure model was developed to estimate the transient pressure response during the pump-down process. Lastly, an explicit equation was developed to establish a mass flow rate profile for the pump-down process. Implementation of the presented methodology (including the developed models) allows for the system operator to determine a continuous pump-down path which maintains compressor stability while conforming to overall system capabilities. Altogether, the methodology presented has resulted in simplification of transient pump-down operations and increased the reliability, stability and efficiency of the pump-down process.

Compressor train control↗

Active Site Engineering via Optimizing the Heterogeneous Support Structure for Single-Atom Catalysis

Supported single-atom catalysts show a large range of activities and selectivities that depend on the local environment of the catalytic sites. Here a theory-based optimization strategy is presented that is based on a density functional theory determination of the transition states and intermediates for a low-dimensional coordinate representation of the heterogeneity of the active sites. The approach is applied to a vanadium catalyst on an amorphous SiO 2 support that involves a large kinetic network described using a full chemistry model. Without assuming a priori scaling relations or mechanism reduction, the optimal state of heterogeneity is found to lie at atomic configurations where the activation energies for two distinct key chemical processes are equal. It is found a posteriori that the behavior of the system is consistent with linear free energy scaling relations in the randomness parameters. The energetic span theory proves quite useful in reducing the full chemistry model to a small number of key reactions. The use of a nonlinear optimization algorithm in combination with energetic span theory provides significant simplification in treating disordered systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A mathematical analysis of the theory of interplanetary scintillation in the weak scattering approximation

A simplified analytical technique is presented for modeling the interplanetary scintillation of radio sources of finite angular size with a power-law electron-density-fluctuation power spectrum. The simplification results from the representation of the scintillation spectrum in confluent hypergeometric functions. The approximations presented allow fast numerical evaluation of a spectrum for a weakly scattering but extended medium with less than 10% error over the entire spectrum. Parameters describing anisotropic electron irregularities as well as anisotropic source structure are included, and the dependence of the spectrum normalization on the scales of the medium is derived explicitly. The parametric description of the domains of convergence of the approximate expansions also provides a simple conceptualization of the relative contributions of the scattered radiation along the line of sight to the observed spectrum. This is particularly useful for sources of finite angular size. This technique is applied to previously published observations.

Mitchell, D. G.↗

Evaluation of the MODIS Retrievals of Dust Aerosol over the Ocean during PRIDE

The Puerto Rico Dust Experiment (PRIDE) took place in Roosevelt Roads, Puerto Rico from June 26 to July 24,2000 to study the radiative and physical properties of African dust aerosol transported into the region. PRIDE had the unique distinction of being the first major field experiment to allow direct comparison of aerosol retrievals from the MODerate Imaging Spectro-radiometer (MODIS) with sunphotometer and in-situ aerosol measurements. Over the ocean, the MODIS algorithm retrieves aerosol optical depth (AOD) as well as information about the aerosols size distribution. During PRIDE, MODIS derived AODs in the red wavelengths (0.66 micrometers) compare closely with AODs measured from sunphotometers, but, are too large at blue and green wavelengths (0.47 and 0.55 micrometers) and too small in the infrared (0.87 micrometers). This discrepancy of spectral slope results in particle size distributions retrieved by MODIS that are small compared to in-situ measurements, and smaller still when compared to sunphotometer sky radiance inversions. The differences in size distributions are, at least in part, associated with MODIS simplification of dust as spherical particles. Analysis of this PRIDE data set is a first step towards derivation of realistic non-spherical models for future MODIS retrievals.

Levy, Robert C.↗

Application of Fuel Depletion Chain Simplification to Experiment Analysis in the Advanced Test Reactor

An irradiation experiment analysis can be informed by high-fidelity reactor engineering depletion results, but this comes at a computational cost. Applying depletion chain simplification to the advanced test reactor driver fuel before performing experiment depletions permits their programmatic parameters to be calculated faster, with a small penalty to accuracy. Here, this work contrasts the results of two irradiation experiments with different neutronic characteristics. Overall, the simplified nuclide library produced using a simple one-group microscopic cross-section library for a pressurized water reactor in the depletion chain simplification process performed comparably in terms of accuracy and runtime to the simplified nuclide library produced using a three-group microscopic cross-section library generated specifically for the advanced test reactor experiments being modeled. This is attributed to the additional nuclides and transmutation pathways preserved in the one-group cross-section library, which has data for 297 nuclides, compared to the three-group cross-section library, which has data for 217 nuclides. This indicates that a cross-section library with more nuclides is better than a cross-section library with fewer nuclides for the depletion chain simplification process, even if the cross-section library with fewer nuclides better represents the flux spectrum of the system being considered.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A Kinetic Monte Carlo Approach for Simulating Cascading Transmission Line Failure

In this work, cascading transmission line failures are studied through a dynamical model of the power system operating under fixed conditions. The power grid is modeled as a stochastic dynamical system where first-principles electromechanical dynamics are excited by small Gaussian disturbances in demand and generation around a specified operating point. In this context, a single line failure is interpreted in a large deviation context as a first escape event across a surface in phase space defined by line security constraints. The resulting system of stochastic differential equations admits a transverse decomposition of the drift, which leads to considerable simplification in evaluating the quasipotential (rate function) and, consequently, computation of exit rates. Tractable expressions for the rate of transmission line failure in a restricted network are derived from large deviation theory arguments and validated against numerical simulations. Extensions to realistic settings are considered, and individual line failure models are aggregated into a Markov model of cascading failure inspired by chemical kinetics. Cascades are generated by traversing a graph composed of weighted edges representing transitions to degraded network topologies. Numerical results indicate that the Markov model can produce cascades with qualitative power-law properties similar to those observed in empirical cascades.

Kinetic Monte Carlo, rare events, Cascading Failur↗

A large deformation multiphase continuum mechanics model for shock loading of soft porous materials

A large deformation, coupled finite-element (FE) model is developed to simulate the multiphase response of soft porous materials subjected to high strain-rate loading. The approach is based on the theory of porous media (TPM) at large deformations. Simplifications to the one-dimensional regime studied in the numerical simulations follow. An overview of several different time integration schemes is presented for the purpose of solving the nonlinear dynamic coupled balance of momenta (mixture and fluid) and balance of mass of the mixture equations. Numerical examples are presented for (i) verification against closed-form analytical solutions assuming small loads, (ii) demonstrating large deformation effects at high strain-rate, and (iii) showing differences in deformations between a single-phase elastodynamics model with occluded compressible pore fluid and a multiphase poroelastodynamics model at high strain-rate. The multiphase model shows that the relative motion of the pore fluid significantly dampens the deformation response of the solid skeleton as compared to the single-phase model, and makes it possible to extract quantitative values for the stresses of the different constituents, thereby allowing one to form preliminary conclusions about the onset of damage in the solid skeleton. The novelty of the current work is developing a multiphase, large deformation, mixture theory numerical model for high strain-rate loading of soft porous materials. It was discovered that explicit, adaptive time-stepping Runge–Kutta schemes offer high accuracy at relatively low cost when compared to traditional implicit or explicit central difference time-stepping schemes for shock-like loadings. Here, shock viscosity is added to the mixture momentum balance equation to regularize the shock front, and a stabilization term is added to the mixture mass balance equation to stabilize equal order interpolation finite elements for the coupled finite element solution of multiphase materials.

Engineering↗