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DOE OSTI2021

CELAVI (Circular Economy Lifecycle Assessment and VIsualization) [SWR-20-87]

A circular economy emphasizes the efficient use of all resources (e.g., materials, land, water). Despite anticipated overall benefits to society, the transition to a circular economy is likely to create regional differences in impacts. Current tools are unable to fully evaluate these potential externalities, which will be important for informing research prioritization and regional decision making. The Circular Economy Lifecycle Assessment and VIsualization (CELAVI) framework allows stakeholders to quantify and visualize potential regional and sectoral transfers of impacts that could result from transitioning to a circular economy, with particular focus on energy materials. The framework uses system dynamics to model material flows for multiple circular economy pathways and decisions are based on learning-by-doing and are implemented via cost and strategic value of different circular economy pathways. It uses network theory to track the spatial and sectoral flow of functional units across a graph and discrete event simulation to to step through time and evaluate lifecycle assessment data at each time step. The framework is designed to be flexible and scalable to accommodate multiple energy materials and multiple energy technologies. The primary goal of CELAVI is to help answer questions about how material flows and environmental and economic impacts of energy systems might change if the circularity of energy systems increases.

Eberle, Annika↗

DOE OSTI2022

CELAVI (Circular Economy Lifecycle Assessment and VIsualization) v.1.3.1 9/30/2022 [SWR-20-87]

Eberle, Annika↗

DOE OSTI2023

Large-Eddy Simulation of Flow Over Boeing Gaussian Bump Using Multiagent Reinforcement Learning Wall Model: Preprint

We develop a wall model for large-eddy simulation (LES) that takes into account various pressure-gradient effects using multi-agent reinforcement learning. The model is trained using low-Reynolds-number flow over periodic hills with agents distributed on the wall at various computational grid points. It utilizes a wall eddy-viscosity formulation as the boundary condition to apply the modeled wall shear stress. Each agent receives states based on local instantaneous flow quantities at an off-wall location, computes a reward based on the estimated wall-shear stress, and provides an action to update the wall eddy viscosity at each time step. The trained wall model is validated in wall-modeled LES of flow over periodic hills at higher Reynolds numbers, and the results show the effectiveness of the model on flow with pressure gradients. The analysis of the trained model indicates that the model is capable of distinguishing between the various pressure gradient regimes present in the flow. To further assess the robustness of the developed wall model, simulations of flow over the Boeing Gaussian bump are conducted at a Reynolds number of 2 x 10^6, based on the free-stream velocity and the bump width. The results of mean skin friction and pressure on the bump surface, as well as the velocity statistics of the flow field, are compared to those obtained from equilibrium wall model (EQWM) simulations and published experimental data sets. The developed wall model is found to successfully capture the acceleration and deceleration of the turbulent boundary layer on the bump surface, providing better predictions of skin friction near the bump peak and exhibiting comparable performance to the EQWM with respect to the wall pressure and velocity field. We also conclude that the subgrid-scale model is crucial to the accurate prediction of the flow field, in particular the prediction of separation.

boundary layer↗

DOE OSTI2023

A reacting multiphase computational flow model for 2,3-butanediol synthesis in industrial-scale bioreactors

The microbe, Zymomonas mobilis, can efficiently convert sugars to 2,3 butanediol (BDO), an important intermediate for downstream chemical products, only in a well-controlled microaerated environment. However, controlling oxygen distribution in industrial-scale bioreactors is challenging, and at-scale BDO production is hard to optimize using traditional engineering methods. This study takes a step towards addressing this problem through a computational model for reacting multiphase flows in large-scale bioreactors. A phenomenological metabolic model was first developed and validated against experiments, and then it was coupled to a multiphase computational fluid dynamics (CFD) solver using a subcycling algorithm for simulating long conversion times (~30 hours). Large-scale (~500 m 3 ) bubble column simulations using this coupled approach demonstrated a 25% improvement in BDO yield with low sparging rates (0.002 m/s) and low height-to-diameter ratio (0.875) compared to a baseline bubble column (35 m height, 5 m diameter) with a superficial gas velocity of 0.06 m/s.

09 BIOMASS FUELS↗

DOE OSTI2020

An Overview of the Circular Economy Lifecycle Assessment and VIsualization (CELAVI) Framework

A circular economy emphasizes the efficient use of all resources (e.g., materials, land, water). Despite anticipated overall benefits to society, the transition to a circular economy is likely to create regional differences in impacts. Current tools are unable to fully evaluate these potential externalities, which will be important for informing research prioritization and regional decision making. This presentation will review and contrast nine current impact assessment methods and describe their granularity, scope, data requirements, and capabilities within the context of identifying regional and sectoral transfers of impacts that could result from transitioning to a circular economy for energy systems. The review of current approaches highlights the need for a new hybrid circularity assessment framework that leverages multiple methods. We describe one such approach: the Circular Economy Lifecycle Assessment and VIsualization (CELAVI) framework. CELAVI uses system dynamics to model material flows for multiple circular economy pathways, network theory to track the spatial and sectoral flow of functional units across a graph, and discrete event simulation to to step through time and evaluate lifecycle assessment data at each time step. The framework is designed to be flexible and scalable enough to accommodate multiple energy materials and multiple energy technologies. CELAVI's hybridization of multiple existing methods yields additional capabilities, which may help answer questions about how flows between the technosphere and ecosphere may evolve if the circularity of energy systems is modified.

circular economy↗

DOE OSTI2022

Implementation of Manifold-Based Combustion Models in a Highly Scalable Low Mach Number Reacting Flow Solver: Preprint

Manifold-based representations of the thermochemistry are often employed in conjunction with large eddy eimulation (LES) to lower the cost of combustion simulations. This work describes steps taken to implement this modeling approach in PeleLM, a scalable and performance-portable low Mach number flow solver. Most significantly, this includes adapting the projection method used by PeleLM to satisfy the mass conservation constraint for use with manifold-based models. The implementation is designed to be general across manifold-based models, including both those that employ traditional tabulation and those that employ neural networks. An initial demonstration for simple test cases is presented and will be used for performance assessment.

high-performance computing↗

DOE OSTI2021

Surface Treatment Strategies for Mitigating Gas Hydrate & Asphaltene Formation, Growth, and Deposition in Flowloops

Abstract Numerous solids including gas hydrates, waxes, and asphaltenes have the potential to form in the production lines of gas and oil fields. This creates a highly non-ideal scenario as the accumulation of said species leads to flow assurance issues, especially with long-term processes like deposition. Since an ever-increasing amount of material is deposited in place at the pipe surface, production stoppage or active mitigation efforts become inevitable. The latter production issues result in increased safety risks and operational expenditures. Therefore, a cost-effective, passive deposition mitigation technology, such as a pipeline coating or surface treatment is especially appealing. The ability to address multiple pipeline flow assurance issues simultaneously without actively disrupting production would represent a dramatic step forward in this area. This study is part of a long-term ongoing effort that evaluates the performance and application of an omniphobic surface treatment for solids deposition prevention in industrially relevant systems. In particular, this specific work concentrates on the efficacy and robustness of the treatment under fully flowing conditions. The apparatuses utilized for this include two flowloops: a lab-scale, high-pressure flowloop for gas hydrate and surface treatment durability studies, and a bench-scale, atmospheric pressure loop for crude oil and asphaltene experiments. Film growth in high-pressure flowloop tests corroborated previous reports of delayed gas hydrate nucleation observed in rocking cells. Without the aid of the memory effect, treated oil-dominated experiments never experienced hydrate formation, spending upwards of a week in the hydrate stability zone (at the subcooled/fluid test conditions). Subsequent tests which utilized the memory effect then revealed that the hydrate formation rate reduced in the presence of the surface treatment compared to a bare stainless-steel surface. This testing was part of a larger set of trials conducted in the flowloop, which lasted about one year. The surface treatment durability under flowing conditions was evaluated during this time. Even after experiencing ∼4000 operating hours and 2 full pressure cycles, no evidence of delamination or damage was detected. Finally, as part of an extension to previous work, corroded surface asphaltene deposition experiments were performed in a bench-top flowloop. Treated experiments displayed an order of magnitude reduction in both total oil (all fractions of crude oil) and asphaltene fraction deposited.

03 NATURAL GAS↗

DOE OSTI2021

First Annual Report on Development of Microwave Resonant Cavity Transducer for Fluid Flow Sensing: Development of Sensor Performance Model of Microwave Cavity Flow Meter for Advanced Reactor High Temperature Fluids

We are investigating a microwave cavity-based transducer for in-core high-temperature fluid flow sensing in molten salt cooled reactors (MSCR) and sodium fast reactors (SFR). This sensor is a hollow metallic cylindrical cavity, which can be fabricated from stainless steel, and as such is expected to be resilient to radiation, high temperature and corrosive environment of MSCR and SFR. The principle of sensing consists of making one wall of the cylindrical cavity flexible enough so that dynamic pressure, which is proportional to fluid velocity, will cause membrane deflection. Membrane deflection causes cavity volume change, which leads to a shift in the resonant frequency. Feasibility of the sensor was initially investigated with analytical derivations and with COMSOL RF Module computer simulations of resonant frequency spectral shift due to uniform load. We also investigated the mechanical integrity of the flowmeter’s membrane through analytical modelling and COMSOL Structural Mechanics Module computer simulations. Both the analytic model and COMSOL model showed that maximum stresses on the plate, which are at the radial boundary of the plate, are three orders of magnitude smaller than the material’s yield strength and ultimate tensile strength. This indicates that the sensor is at a low risk of mechanical failure. Using results from models, we have developed an initial design for a microwave K-band sensor. A cylindrical resonator prototype was fabricated from brass for the initial tests. The external dimensions of the cavity are matched to the flange of a standard WR-42 waveguide. Microwave field is coupled into the resonant cavity through a subwavelength-size aperture. A test article was developed consisting of a piping Tee with a bulkhead WR-42 microwave waveguide installed in a leak-proof assembly. A microwave waveguide circulator was installed in the setup to suppress the effect of reflections at the cavity entrance by increasing the isolation between the input and the output port. Preliminary spectral characterization of cavity spectral response was performed with a portable PXIe chassis microwave VNA with a custom GUI. Preliminary dry tests of the transducer response were conducted with a set of calibrated weights. Transducer frequency shift was shown to be monotonically increasing with increasing pressure. The next steps will involve investigation of the transducer performance for water flow sensing.

42 ENGINEERING↗

DOE OSTI2024

High resolution numerical simulations of methane pool fires using adaptive mesh refinement

The ability to accurately predict the structure and dynamics of pool fires using computational simulations is of great interest in a wide variety of applications, including accidental and wildland fires. However, the presence of physical processes spanning a broad range of spatial and temporal scales poses a significant challenge for simulations of such fires, particularly at conditions near the transition between laminar and turbulent flow. Here, in this study, we examine the transition to turbulence in methane pool fires using high-resolution simulations with multi-step finite rate chemistry, where adaptive mesh refinement (AMR) is used to directly resolve small-scale flow phenomena. We perform three simulations of methane pool fires, each with increasing diameter, corresponding to increasing inlet Reynolds and Richardson numbers. As the diameter increases, the flow transitions from organized vortex roll-up via the puffing instability to much more chaotic mixing associated with finger formation along the shear layer and core collapse near the inlet. These effects combine to create additional mixing close to the inlet, thereby enhancing fuel consumption and causing more rapid acceleration of the fluid above the pool. We also make comparisons between the transition to turbulence and core collapse in the present pool fires and in inert helium plumes, which are often used as surrogates for the study of buoyant reacting flows.

42 ENGINEERING↗

DOE OSTI2020

Temperature statistics in a radiatively heated particle-laden turbulent square duct flow

Radiation absorption by preferentially concentrated particles in a turbulent square duct flow is studied experimentally. The particle-laden flow is exposed to near-infrared radiation, and the gas phase temperature statistics are measured along the wall bisector of the duct. It is found that the instantaneous temperature fluctuations are comparable to the overall mean temperature rise. The temperature statistics at the duct centerline and near the wall are qualitatively different. The former reflects preferential concentration in isotropic flows while the latter displays evidence of particle clustering into streamwise elongated streaks. Comparison of the experimental data to a simplified heat transfer model suggests that the Lagrangian evolution of particle clusters and voids, and turbulent mixing in the vicinity of particle clusters, are important. This work was motivated by particle solar receiver technology, but the findings are also relevant to systems where there is localized heat release or mass transfer from disperse particles or droplets. It shows that obtaining Lagrangian histories of particle trajectories is an important next step towards understanding thermal transport phenomena in particle-laden turbulent flows.

42 ENGINEERING↗

DOE OSTI2025

De-Risking High-Recovery Brackish Water Desalination via Flow Reversal and Feed Flushing Using Techno-Economic Assessment

Novel desalination technologies have demonstrated enhanced performance and improved financial metrics over existing processes adopted by industry. Establishing quantitative performance targets is essential for achieving financial benefits over the current state of the art. Herein, we demonstrate how WaterTAP, a techno-economic assessment (TEA) tool, can be used to identify minimum performance metrics necessary to achieve financial benefit over using existing processes. This study evaluates the feasibility of increasing water recovery at the Chino Desalter I above 90 % through the addition of a third variable configuration reverse osmosis (VCRO) stage. Sensitivity analyses revealed flow reversal frequency, feed flushing volume (used as a cleaning step), and membrane lifespan are key factors influencing the financial viability of the VCRO process. The TEA analysis demonstrated that the system must achieve a recovery of 84 % and a 1-year membrane lifespan to have a breakeven LCOW, while achieving 90 % recovery can ultimately reduce the LCOW by 16 %. Notably, a trade-off between decreasing frictional losses and increased osmotic pressure across the recovery range, resulted in a stable specific energy consumption across the recovery range, enabling meaningful LCOW reductions without an energy penalty, a key finding that contrasts with conventional RO. This work demonstrates how TEA can guide system design by identifying key performance targets and exploring trade-offs, enabling data-driven decisions to de-risk innovative processes. These findings underscore the importance of leveraging TEA to evaluate scaling mitigation strategies and optimize inland desalination systems for sustainable and cost-effective operation.

14 SOLAR ENERGY↗

DOE OSTI2022

Enabling New Approaches to Low-Cost Dopant Patterning for Interdigitated Back Contact Crystalline Silicon Solar Cells: Cooperative Research and Development, CRADA Number CRD-17-00665 (Final Report)

NREL is sub to the Department of Energy (DOE) Photovoltaic Research & Development (PVRD) project, titled "New Approaches to Low-Cost Scalable Doping for Interdigitated Back Contact Crystalline Silicon Solar Cells", awarded to Colorado School of Mines. The goal of this project was to develop an industrially relevant dopant patterning technique that enable high performing, cost efficient Interdigitated Back Contact (IBC) solar cells based on n-Cz silicon wafer. Several possibilities were explored at the beginning of the project and the masked plasma deposition was deselected as the most promising and industrially relevant. This method was thoroughly explored ion the course of the project, its limitations revealed and mitigated. NREL successfully the masked deposition integrated into the cell's process flow and produced the cells, alongside with numerous process development steps and application of in-house advanced characterization techniques. The report describes these developments by the task and in detail.

14 SOLAR ENERGY↗

DOE OSTI2023

Laser Diode Analysis and Verification (Professional Report)

The goal of this project at Lawrence Livermore National Laboratory (LLNL) was focused on analyzing and verifying laser diodes to ensure that the diodes meet requirements for LLNL mission applications. The different stages of this testing were documented in a process flow map which included location color coding so that each step was clearly defined in scope and location of appropriate testing facility. Data were collected and analyzed and compared to minimum acceptable values to see if requirements were met. The process map documents the initial receipt, inspection, and testing of the laser diodes. Initial inspections started with Keyence Microscope imaging and then moved on to High Potential, Ramp, and Burst Testing. Data from the diode testing were processed through MATLAB and Python codes to verify various metrics such as slope efficiency, threshold current, back irradiance, and beam divergence met requirements. These metrics were then recorded in Excel summary reports. Approximately 95% of the laser diodes passed all tests. Presentations were given to Lawrence Livermore’s internal leadership team, an external partner, and to a Lab-wide audience. The data released for this report was constrained by information protection considerations of LLNL’s national security missions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Multi-Fidelity Active Subspaces for Wind Farm Uncertainty Quantification

Wind plants operate in stochastic environments characterized by complex turbulent flow dynamics and high-dimensional random variables. A key step in uncertainty quantification studies is sensitivity analysis and dimension reduction that can facilitate the development of surrogate models to be used for forward and inverse propagation or optimization under uncertainty. Prior work has shown active subspaces are an effective tool for identifying important directions in the space of stochastic inputs; however, they have only been applied to single-fidelity wind plant models. In this study, we investigate the efficacy of a multi-fidelity active subspace method for analyzing the uncertainty in wind plant power output. The multi-fidelity active subspace estimator offers the promise of increased accuracy in identifying active subspaces as compared to a single-fidelity estimator for the same computational cost, or a reduction in cost for the same accuracy. This makes the study of uncertainty in larger wind plants and with higher fidelity physics tractable. The multi-fidelity active subspace method is applied to gridded and existing wind plant layouts with single and multiple inflow conditions and its performance for surrogate modeling and uncertainty propagation is compared against a single-fidelity active subspace method. This multi-fidelity approach yields substantial computational speedups of 2x - 3.4x across the test cases along with acceptable accuracy in surrogate modeling and computing statistical moments.

active subspace↗

DOE OSTI2023

Pilot-Scale Continuous Plug-Flow Hydrothermal Liquefaction of Food Waste for Biocrude Production

Pilot-scale hydrothermal liquefaction (HTL) of biowaste is a critical step toward commercialization of the HTL technology. Despite many HTL studies conducted with wet biomass, including food waste, few were performed with a pilot-scale continuous plug-flow reactor (PFR), with the biocrude yield and quality analysis based on dewatering (ASTM D2892 Annex X1). This paper describes the development and performance evaluation of a mobile pilot-scale HTL continuous PFR, with a processing capacity of 60 L/h of wet feedstock and 6 L/h of biocrude production. The reactor system was designed for reaction conditions of up to 325 °C and 17.25 MPa. The reactor has a volume of 28.88 L with an additional counterflow heat exchanger volume of 18.07 L. Two types of food wastes, from a food processing plant and grocery store, were processed at 280 °C for 30 min, producing biocrude oil yields of 52.19 and 47.06 wt %, energy recoveries of 68.17 and 70.77%, and carbon recoveries of 66.91 and 64.78%, respectively. Furthermore, due to its high feedstock capacity and reaction volume, large amounts of biocrude oil and post-HTL wastewater (PHW) were obtained from this pilot-scale reactor to allow downstream research on upgrading biocrude oil for transportation fuel as well as PHW treatment and nutrient recovery.

09 BIOMASS FUELS↗

DOE OSTI2020

A Novel Relative Permeability Model for Gas and Water Flow in Hydrate-Bearing Sediments With Laboratory and Field-Scale Application

In a producing gas hydrate reservoir the effective porosity available for fluid flow constantly changes with dissociation of gas hydrate. Therefore, accurate prediction of relative permeability using legacy models (e.g. Brooks-Corey (B-C), van Genuchten, etc.) that were developed for conventional oil and gas reservoirs would require empirical parameters to be calibrated at various S h over its range of variation, but such calibrations are precluded because of lack of experimental relative permeability data. This study proposes a new relative permeability model for gas hydrate-bearing media that is a function of maximum capillary pressure, capillary entry pressure, pore size distribution index, residual saturations, hydrate saturation, and four other constants. The three novel features of the proposed model are: (i) requires fitting its six empirical parameters only once using experimental data from any single S h , and the same set of empirical parameters predict relative permeability at all S h , (ii) includes the effect of capillarity, and (iii) includes the effect of pore-size distribution. From practical standpoint, the model can be used to simulate multiphase flow in gas hydrate-bearing sediments where the proposed relative permeability can account for the evolving hydrate saturation. The proposed model is implemented in a numerical simulator and the wall time required to perform simulations using the proposed model is shown to be similar to the time it takes to run same simulations with the B-C model. The proposed model is a step forward towards achieving the goal of physically accurate modeling of multiphase flow for gas hydrate-bearing sediments that accounts for the effect of gas hydrate saturation change on relative permeability.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Solar-driven selective conversion of millimolar dissolved carbon to fuels with molecular flux generation

Abstract The direct utilization of dissolved inorganic carbon in seawater for CO 2 conversion promises chemical production on-demand and with zero carbon footprint. Photoelectrochemical (PEC) CO 2 reduction (CO 2 R) devices promise the sustainable conversion of dissolved carbon in seawater to carbon products using sunlight as the only energy input. However, the diffusion-dominant transport mechanism and the near-zero concentration of CO 2 (aq) (CO 2 dissolved in aqueous solution) in static seawater has made it extremely challenging to achieve high solar-to-fuel (STF) efficiency and high carbon-product selectivity. Here, where CO 2 (aq) as a reactant generated in situ by acidification of HCO 3 - flows continuously from BiVO 4 photoanodes to Si photocathodes, enabling a single-step conversion of dissolved carbon into products. Our PEC device significantly increases the CO selectivity from 3% to 21%, which approaches the 30% theoretical limit according to multi-physics modeling. Meanwhile, the Si/BiVO 4 PEC CO 2 R device achieved a STF efficiency of 0.71%. Such flow engineering achieves flow-dependent selectivity, rate, and stability in simulated seawater, thus promising practical solar fuel production at scale.

Liu, Bin↗

DOE OSTI2025

Egg yolk as a model for gelation: From rheometry to flow physics

Egg yolks are an excellent model for studying sol-gel transitions, particularly the power law viscoelasticity that defines the critical point of gelation. However, prior studies lack comprehensive datasets and fail to visualize flow behavior linked to temperature and time-dependent linear and nonlinear rheology. Here, we present a detailed dataset characterizing egg yolk viscoelasticity across temperature, time, and forcing amplitude using oscillatory shear, step strain, step stress, and constant high strain rate. Novel protorheology visualizations link rheological properties with observable flow behavior. Our findings highlight the nuanced determination of the critical gel point, emphasizing observation timescale dependencies. We compare methods to identify critical temperatures for gelation, including power law viscoelasticity, moduli crossover, diverging zero-shear viscosity, and emerging equilibrium elastic modulus, while visualizing flow consequences near these transitions. Egg yolk is an accessible, realistic, and nontoxic material relevant to the physicist and the chef alike, making it ideal for understanding the rheology of critical gels. By integrating protorheology photos and videos with rigorous rheometric data, we deepen the understanding of critical gels, with broader impacts for studying other materials with sol-gel transitions.

Marsh, Maxwell C. [Department of Mechanical Scienc↗