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At least 343 records · Page 19

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DOE OSTI2022

Novel Solver Algorithms for Nearly Singular Linear Systems Arising in Combustion Modelling

Direct Numerical Simulations of realistic combustion devices are extremely challenging due to the wide separation of scales in the simulation, for example an internal combustion (IC) engine chamber, and the flame thickness of a high-pressure flame. The PeleLMeX solver uses adaptive mesh refinement (AMR) to evolve multi-species reacting flows in the low Mach number limit at the Exascale and relies on an embedded boundary (EB) approach to represent complex geometries. In that framework, the EB geometries often give rise to very small cut-cells along the boundary, which translate into extreme ill-conditioning of the pressure-projection, with eigenvalues that span 15-16 orders of magnitude. In this talk, we focus on the case of a typical IC piston bowl geometry for which we present on a novel approach towards solving these nearly singular linear systems with ILU-based, C-AMG smoothers on massively parallel architectures. In particular, we use scaling and equilibration algorithms to handle the non-normality of the upper triangular factors. This enables us to approximate the highly sequential triangular solve algorithm, embedded in the AMG smoothing-solve phase, with Jacobi iterations. This approximation can be written as a convergent Neumann series whose terms are composed of highly parallel sparse matrix vector multiplications. The result is an algorithm that substantially decreases setup and solve time, compared to state-of-the-art, for these challenging linear systems.

combustion modelling↗

DOE OSTI2021

Direct Uranium Isotopic Analysis of Swipe Surfaces by Microextraction-ICP-MS

The ability to directly measure uranium isotope ratios on environmental swipes has been achieved through a solution-based microextraction process and represents a significant advancement toward the development of a rapid method to analyze international nuclear safeguard samples. Here, a microextraction probe is lowered and sealed onto the swipe surface, and analytes within the sampling site (~8 mm2) are dissolved and extracted into a flowing solvent of 2% nitric acid (HNO 3 ). The mobilized species are subsequently directed into an inductively coupled plasma-mass spectrometer (ICP-MS) for accurate and precise isotope ratio determination. This work highlights the novelty of the sampling mechanism, particularly with the direct coupling of the microextraction probe to the ICP-MS and measurement of uranium isotope ratios. The preliminary method detection limit for the microextraction-ICP-MS method, utilizing a quadrupole-based MS, was determined to be ~50 pg of 238 U. Additionally, precise and accurate isotope ratio measurements were achieved on uranium reference materials for both the major ( 235 U/ 238 U) and minor ( 234 U/ 238 U and 236 U/ 238 U) ratios. While the present work is focused on directly measuring uranium isotopic systems on swipe surfaces for nuclear safeguards and verification applications, the benefits would extend across many applications in which direct solid sampling is sought for elemental and isotopic analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Multiphase Reacting Flow Simulations and Optimization of Commercial-Scale Aerobic Bioreactors

Aerobic bioreactors are widely used in the synthesis of value-added products in pharmaceutical and biotechnology industries, wherein microbial bioreactions aid in the conversion of sugars to macromolecules. These reactors are also being actively investigated as a cost-effective pathway for the production of low-value commodities such as biofuels and animal feed. Reactor scale-up is one of the important challenges when designing these systems. Gas and liquid phase transport, mass-transfer, and mixing physics at large length scales can significantly affect microbial conversion rates, particularly when the microbial reaction requires a narrow set of conditions. These phenomena are difficult to study in small-scale bench-top reactors that are typically well-mixed. Predictive computational fluid dynamics (CFD) based simulations can therefore aid in the design and optimization of these reactors. This work presents multiphase Euler-Euler CFD simulations of commercial-scale (~ 500 m3) aerobic bioreactors. Our mathematical model treats the gas and liquid as interpenetrating phases. This approach reduces the computational complexity of tracking individual gas bubbles that are several orders of magnitude smaller than reactor dimensions. We solve the Reynolds averaged Navier-Stokes (RANS) multiphase equations that account for phase and chemical species transport, interphase mass and momentum transfer and uses a phenomenological model for oxygen uptake by microbes. We use a customized solver derived from open-source CFD toolbox, OpenFOAM, to perform these simulations, which has been validated against small-scale reactors in our previous work. This work examines the performance of three different reactor designs, viz. bubble column reactor, airlift reactor with an internal draft tube, and a stirred-tank reactor with Rushton impellers. Reactor oxygen mass-transfer coefficient, gas hold-up, and oxygen distribution are critically analyzed among reactors, and sensitivity studies pertaining to gas flow rates and reactor geometry will be presented.

09 BIOMASS FUELS↗

DOE OSTI2024

Advancing a Watershed Hydro-Biogeochemical Theory: Linking Water Travel Time and Reaction Rates Under Changing Climate

The major goal of the project is to answer the question how and to what degree does a warming climate alter hydrological functioning and (biogeochemical and chemical weathering) reaction rates at the watershed scale? In particular, how does hydrological functioning (water storage, flow paths, and travel time) change responding to a warming climate? What are the corresponding alterations in biogeochemical and chemical weathering rates at the watershed scale? What is the general watershed-scale reaction rate law that causally links reaction rates to metrics of hydrological functioning that are determined by external hydroclimatic conditions and internal watershed structure characteristics? To answer these questions, we have used field measurements and reactive transport modeling. We have found that: 1) stream chemistry has altered tremendously in warmer years; 2) In this water-limited environment, hydrology is the dominant driver for soil respiration and carbon lateral export at the watershed scale; 3) deeper carbon respiration plays an essential role in regulating the patterns of stream carbon in low and high flow conditions, and deeper groundwater will become increasingly important as warming intensifies. This indicates in mountain streams, a warming climate will modify not only the timing and magnitude of streamflow as expected, but also the chemistry and quality of stream water.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Statistical Analysis of the Limiting Dynamics of Two dimensional Boussinesq Turbulent Systems

In the current study, we investigate rotational and stratified turbulent systems within the framework of the Boussinesq equations. The effects of rotation and stratification give rise to a variety of dynamical regimes in atmospheric and oceanic turbulence. To develop a better understanding of the fundamental flow properties through a more straightforward mathematical framework, we commence our research with a simplified two-dimensional Boussinesq model that incorporates rotation and stratification effects. We explore two distinct limiting dynamics, considering pure rotation and pure stratification separately. We examine these intriguing dynamics through numerical investigations, applying the exact solution theory of Boussinesq equations and examining small-scale perturbations to the exact solution under rotation and stratification. We conduct an analysis of statistical quantities associated with the turbulent state variables. The results indicate that, under weak rotation at the equilibrium statistical state, the flow field exhibits vortex flow. However, strong rotation transforms the flow into vertical shear flow. We observe both downscale and upscale energy transfers with a decay rate of k −3 in the absence of external forcing and dissipation. Furthermore, we delve into the study of internal gravity wave mode interactions in the simplified two-dimensional Boussinesq system, which is a crucial aspect of geophysical turbulence due to gravity. Our findings reveal that the time series of the mode coefficients exhibit wave-like interactions between wave modes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

hydro-hifem v.1.0

SAND2021-3180 O The hydro-hifem 1.0 software is used to simulate transient physical processes in large geologic environments consisting of complex fractures and man-made infrastructures with affordable computational cost and mesh refinement. The Earth models with such complex model features can be designed by considering the reduction of insignificant dimensions of fractures/infrastructures and embracing their corresponding hierarchical material properties, and their computational meshes are generated by using Cubit. The finite element solutions are automatically distributed across nodes of parallel cluster for efficient computation of transient fluid flow or heat conduction in geologic media. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Beskardes, GungorDidem↗

DOE OSTI2024

Catalytic Resonance Theory: Forecasting the Flow of Programmable Catalytic Loops

Chemical transformations on catalyst surfaces occur through series and parallel reaction pathways. These complex networks and their behavior can be most simply evaluated through a three-species surface reaction loop (A* to B* to C* to A*) that is internal to the overall chemical reaction. Application of an oscillating dynamic catalyst to this reactive loop has been shown to exhibit one of three types of behavior: (1) a positive net flux of molecules about the loop in the clockwise direction, (2) a negative net flux of molecules about the loop in the counterclockwise direction, or (3) negligible flux of molecules about the loop at the limit cycle of reaction. Three-species surface loops were simulated with microkinetic modeling to assess the reaction loop behavior resulting from a catalytic surface oscillating between two or more catalyst surface energy states. Selected input parameters for the simulations spanned an 11-dimensional parameter space using 127 688 different parameter combinations. Their converged limit cycle solutions were analyzed for their loop turnover frequencies, the majority of which were found to be approximately zero. Classification and regression machine learning models were trained to predict the sign and magnitude of the loop turnover frequency and successfully performed above accessible baselines. Notably, the classification models exhibited a baseline weighted F1 score of 0.49, whereas trained models achieved weighted F1 scores of 0.94 and 0.96 when trained on the parameters used to define the simulations and derived rate constants, respectively. The trained models successfully predicted catalytic loop behavior, and interpretation of these models revealed all input parameters to be important for the prediction and performance of each model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Multi-dimensional modeling of mixture preparation in a direct injection engine fueled with gaseous hydrogen

With the recent advances of direct injection (DI) technology, introducing hydrogen into the combustion chamber through DI is being considered as a viable approach to circumvent backfire and pre-ignition encountered in early generations of hydrogen engines. As part of a broader vision to develop a robust numerical model to study hydrogen spark ignition (SI) combustion in internal combustion (IC) engines, the present numerical investigation focuses on mixture preparation in a hydrogen DI SI engine. This study is carried out with a single hole injector with gaseous hydrogen injected at 100 bar injection pressure. Simulations are carried out for high and low tumble configurations and validated against optical data acquired from planar laser induced fluorescence (PLIF) measurements. Varying mesh configurations are investigated for the impact on in-cylinder mixture distribution. A particular emphasis is placed on the effect of nozzle geometry and mesh orientation near the wall. Overall, the computational model is found to predict the mixture distribution in the combustion cylinder reasonably well. The results showed that the alignment of mesh with the flow direction is important to achieve good agreement between numerical analysis and optical measurement data.

08 HYDROGEN↗

DOE OSTI2024

Exploring biofiber properties and their influence on biocomposite tensile properties

Biofibers serve as effective reinforcements for neat polylactic acid (PLA) in biocomposites, offering an attractive opportunity to decarbonize the manufacturing sector of the United States by displacing fossil-based reinforcement fibers such as carbon fibers. Also, biofiber production can stimulate economic growth in rural economies, fueling sustainable development. PLA resins are commonly compounded with biofibers to create biocomposites suitable for additive manufacturing. PLA-biofiber composites often exhibit better overall material properties than neat (pure) PLA, but the associations between biofiber properties and the material properties of their biocomposites remain largely unexplored. Hence, this research delves into a comprehensive exploration of diverse biofibers, scrutinizing their physical and chemical attributes, including size, shape, ash content and biochemical composition. The study meticulously analyzes the flow properties of each biofiber and elucidates the ultimate tensile strengths and Young's modulus of corresponding biocomposite samples. Noteworthy correlations between biofiber and biocomposite tensile properties are uncovered, shedding light on critical interrelationships. The study introduces an approach employing regression models to predict the ultimate tensile strength and Young's modulus of biocomposites. These models, validated with a cross-validation technique, exhibit remarkable predictive accuracy, particularly in estimating ultimate tensile strength. © 2024 Oak Ridge National Laboratory managed by UT-Battelle, LLC and The Author(s). Polymer International published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Data supporting the article titled "Heterogeneous Multiphase Flow Properties of Volcanic Rocks and Implications for Noble Gas Transport from Underground Nuclear Explosions"

The submission is a Reproducible Research (RR) data archive that contains the supporting multiphase fluid flow and curve fitting results of the Vadose Zone Journal article titled: "Heterogeneous Multiphase Flow Properties of Volcanic Rocks and Implications for Noble Gas Transport from Underground Nuclear Explosions." The article's DOI number is the following: https://doi.org/10.1002/vzj2.20123. Please see the "Methods and Materials" section of the journal article and the ReadMe.txt in the RR_ARCHIVE folder for further details. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND Number: SAND2021-3407 O.

mercury injection capillary pressure↗

DOE OSTI2024

Porous Iron Electrodes Reduce Energy Consumption During Electrocoagulation of a Virus Surrogate: Insights into Performance Enhancements Using Three-Dimensional Neutron Computed Tomography

Electrocoagulation has attracted significant attention as an alternative to conventional chemical coagulation because it is capable of removing a wide range of contaminants and has several potential advantages. In contrast to most electrocoagulation research that has been performed with nonporous electrodes, in this study, we demonstrate energy-efficient iron electrocoagulation using porous electrodes. In batch operation, investigation of the external pore structures through optical microscopy suggested that a low porosity electrode with sparse connection between pores may lead to mechanical failure of the pore network during electrolysis, whereas a high porosity electrode is vulnerable to pore clogging. Electrodes with intermediate porosity, instead, only suffered a moderate surface deposition, leading to electrical energy savings of 21% and 36% in terms of electrocoagulant delivery and unit log virus reduction, respectively. Neutron computed tomography revealed the critical role of electrode porosity in utilizing the electrode’s internal surface for electrodissolution and effective delivery of electrocoagulant to the bulk. Energy savings of up to 88% in short-term operation were obtained with porous electrodes in a continuous flow-through system. Further investigation on the impact of current density and porosity in long-term operation is desired as well as the capital cost of porous electrodes.

42 ENGINEERING↗

DOE OSTI2023

Precision measurement of the magnetic field in run 1 of the g-2 experiment

The Proton Improvement Plan-II (PIP-II) is a superconducting linear accelerator being built at Fermilab that will provide 800 MeV proton beam for neutrino production. The linac consists of a total of twenty-three (23) cryomodules of five (5) different types. Cooling is required at 2K, 5K and 40K. The Cryogenic Distribution System (CDS) consists of a Distribution Valve Box, ~285 m of cryogenic transfer line, modular Bayonet Cans to interface with cryomodules, and a Turnaround Can. The cryogenic system must provide protection from over-pressure by sizing pressure relief devices for all volumes and process line circuits. The cryomodule cavity circuits have dual pressure ratings, 4.1 bara when cold and 2.05 bara when warm (T>80K). Worst case relieving cases will be identified. The methods for determining heat flux will be presented. For the relieving occurring in the linac tunnel, flow must vent to outside to avoid an oxygen deficiency hazard. Also, we will present vacuum vessel relief sizing to protect the cryogenic distribution system vacuum shells from over pressure during an internal line rupture. The project is funded by US DOE Offices of Science, High Energy Physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Thermal Analysis Evaluations Using the Dry Cask Simulator

Different thermal analysis models were developed to simulate the dry cask simulator (DCS). The DCS is an experiment designed to simulate dry storage of a single boiling water reactor fuel assembly under a variety of heat loads and internal pressures. The DCS was set up and tested in both a vertical and horizontal configuration to determine cladding temperatures in vertical and horizontal dry cask storage systems. The models included a detailed STAR-CCM+ model with the fuel assembly geometry explicitly modeled, a porous STAR-CCM+ model with the fuel assembly geometry modeled as porous media region with calculated effective properties, and a COBRA-SFS model. COBRA-SFS is a thermal-hydraulic code developed for steady-state and transient analysis of multi assembly spent-fuel storage and transportation systems. STAR-CCM+ is a commercial computation fluid dynamics (CFD) code. Both a detailed and porous STARCCM+ model were developed to look at the effective thermal conductivity (keff) approach to modeling a fuel assembly. A keff fuel model is typically model in CFD thermal analyses due to its significantly lower computational costs. The models were run for a combination of low and high canister pressures (100 kPa and 800 kPa) and low and high internal heat loads (0.5 kW and 5 kW). Results from all three models were compared against experimental data taken from the DCS for the peak cladding temperature (PCT) and inlet air mass flow.

Suffield, Sarah R.↗

DOE OSTI2023

Pressure safety approach for PIP-II cryogenic distribution system and cryomodules

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

Modeling of Transport Processes in Liquid-Metal Fusion Blankets: Past, Present, and Future

The successful development of robust breeding blanket systems will strongly rely on computational tools for predicting the complex behavior of the electrically conducting liquid-metal (LM) breeder flowing in the complex-shaped blanket ducts in the presence of a strong plasma-confining magnetic field, volumetric heating, and tritium generation. Associated transport processes involve magnetohydrodynamic (MHD) flows, heat transfer, corrosion, and tritium transport. This paper is an overview of past and present efforts in the development, application, and verification and validation (V&V) of such computational tools. As a result of the ongoing campaign on V&V of computer codes for LM blankets, the international fusion community has identified several candidates that promise to become real blanket design and analysis tools in the near future. Among them are HIMAG, MHD-UCAS, COMSOL Multiphysics, ANSYS FLUENT, ANSYS CFX, and OpenFOAM. The progress, over the last decade, in the application of such codes in blanket studies is tremendous. This is illustrated with two examples for a dual-coolant lead-lithium (DCLL) blanket: (1) integrated computer modeling for the recently designed DCLL blanket in the United States and (2) application of the code MHD-UCAS to the analysis of PbLi flows and heat transfer in a generic DCLL blanket prototype at high Hartmann (Ha ~ 10 4 ) and Grashof numbers (Gr ~ 10 12 ). Here, this paper also presents an approach to the development of a new integrated computational tool called the virtual dual-coolant lead-lithium (VDCLL) blanket, which elaborates the existing U.S. MHD code HIMAG.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Gas-Liquid Flow Modeling for Renewable Fuels Production

Aerobic/anaerobic and gas fermentation pathways have emerged as promising new technologies for the generation of renewable fuels/chemicals from biomass derived sugars, and mixtures of greenhouse/energy rich gas streams (CO2/CH4/H2/CO) via microbial action. Example pathways include sugars-to-ethanol conversion, biomethanation (CO2/H2 to CH4), biogas upgrading, CO fermentation and wet-waste conversion. Gas and liquid phase transport, mass-transfer, and mixing physics at large length scales can significantly affect microbial conversion rates, particularly when the microbial reaction requires a narrow set of conditions. These phenomena are difficult to study in small-scale bench-top reactors that are typically well-mixed. Predictive computational fluid dynamics (CFD) based simulations can therefore aid in the scale-up, design and optimization of these reactors. This work presents multiphase Euler-Euler CFD simulations of at-scale (~500 m3) bioreactors. Our mathematical model treats the gas and liquid as interpenetrating phases. This approach reduces the computational complexity of tracking individual gas bubbles that are several orders of magnitude smaller than reactor dimensions. We solve the Reynolds averaged Navier-Stokes (RANS) multiphase equations that account for phase and chemical species transport, interphase mass and momentum transfer and uses a phenomenological model for gas uptake by microbes. We use a customized solver derived from open-source CFD toolbox, OpenFOAM [1], to perform these simulations, which has been validated against small-scale reactors in our previous work [2]. There is currently a knowledge-gap regarding bubble-size distributions when using gas mixtures with vastly different properties, which can have a significant impact overall mass-transfer. For example, hydrogen bubbles are more buoyant compared to other relatively heavier gases (CO2/CH4/CO), resulting in a large distribution of residence times and bubble sizes. This work therefore develops a deeper understanding of bubble dynamics and interphase mass transfer in such heterogenous gas mixtures through well-resolved computational models. We use a population balance model (PBM) for bubble-size-distribution modeling that is validated against small-scale experiments in our solver with an uncertainty quantification study for bubble coalescence and break-up model parameters. Results pertaining to multiple simulations of gas-fermentation reactors are presented where gas mixtures with varying compositions of CO2/CH4/CO/H2 are imposed at the sparger boundaries. The spatio-temporal variations in bubble-size distribution and mass transfer coefficient are analyzed for varying superficial velocities and gas-compositions for varying sizes of bubble-column and airlift reactors. This work will also examine the performance of different reactor designs, viz. bubble column reactor, airlift reactor with an internal draft tube, and a stirred-tank reactor with Rushton impellers. Reactor mass-transfer coefficient, gas hold-up, and dissolved gas distribution are critically analyzed among reactors, and sensitivity studies pertaining to gas flow rates and reactor geometry will be presented. [1] Weller, H., Tabor, G., Jasak, H. and Fureby, C., A tensorial approach to computational continuum mechanics using object-oriented techniques, Computers in physics, 12, 6, 620--631, 1998. [2] Rahimi, M., Sitaraman, H., Humbird, D. and Stickel, J., Computational fluid dynamics study of full-scale aerobic bioreactors: Evaluation of gas-liquid mass transfer, oxygen uptake, and dynamic oxygen distribution, Chemical Engineering Research and Design, 139: 283-295.

BIOMASS FUELS↗

DOE OSTI2025

Evaluating the Impact of Tritium Permeation Membrane Performance and Direct Internal Recycling on Fusion Fuel Cycle Efficiency Using TMAP8

An efficient fuel cycle is vital to sustainable and cost-effective energy generation in fusion systems. Since tritium is not widely available, fusion systems must breed their own tritium for sustainable fusion deuterium-tritium reactions. An inefficient fuel cycle increases the tritium inventory needed for operations, which increases costs, constraints on tritium management systems, and safety concerns. A fuel cycle model is a powerful tool for understanding tritium inventories and flow rates across all systems in the fuel cycle. By simplifying the technical details into time-dependent tritium flow rates and inventories, the model can simulate the entire fuel cycle with high computational efficiency, even for technologies that are still under development. It can therefore quantify the impact of new tritium management technologies on fuel cycle efficiency. To evaluate the impact of key components on reducing tritium inventory, we are using and expanding an existing fuel cycle models based on latest advancements in fuel cycle research. The new model integrates Tritium Permeation Membrane (TPM) and Direct Internal Recycling (DIR) to enhance tritium transport from blanket breeders and plasma exhaust. These fuel cycle models are implemented in TMAP8 (Tritium Migration Analysis Program, version 8), a MOOSE-based open-source application designed to provide cutting-edge capabilities for tritium transport and fuel cycle modeling. The study aims to demonstrate the extensibility of existing fuel cycle modeling capability in TMAP8 and to offer a proof-of-principle design for future fusion plant systems. The presentation will cover the performance of fuel cycle modeling capabilities available in TMAP8, highlight advancements in fuel cycle research, and present a sensitivity analysis of these models. The results underline potential approaches and technology solutions to lower tritium inventory requirements, highlighting their role in shaping the future of fusion energy.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Increased panel height enhances cooling for photovoltaic solar farms

We report solar photovoltaic (PV) systems suffer substantial efficiency loss due to environmental and internal heating. However, increasing the canopy height of these systems promotes surface heat transfer and boosts production. This work represents the first wind tunnel experiments to explore this concept in terms of array flow behavior and relative convective heat transfer, comparing model solar arrays of varied height arrangements - a nominal height, extended height, and a staggered height configuration. Analyses of surface thermocouple data show average Nusselt number (Nu) to increase with array elevation, where panel convection at double height improved up to 1.88 times that of the nominal case. This behavior is an effect of sub-array entrainment of high velocity flow and panel interactions as evidenced through flow statistics and mean kinetic energy budgets on particle image velocimetry (PIV) data. The staggered height arrangement encourages faster sub-panel flow than in the nominal array. Despite sub-array blockage due to the lower panel interaction, heat shedding at panel surfaces promotes improvements on over 1.3 times that of the nominal height case.

14 SOLAR ENERGY↗