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DOE OSTI2023

Impacts of Permeability Heterogeneity and Background Flow on Supercritical CO 2 Dissolution in the Deep Subsurface

Motivated by CO 2 capture and sequestration (CCS) design considerations, we consider the coupled effects of permeability heterogeneity and background flow on the dissolution of a supercritical CO 2 lens into an underlying deep, confined aquifer. We present the results of a large-scale Monte Carlo simulation study examining the interaction of background flow rate and three parameters describing multi-Gaussian log-permeability fields: mean, variance, and correlation length. Hundreds of high-resolution simulations were performed using the PFLOTRAN finite volume software to model CO 2 dissolution in a kilometer-scale aquifer over 1,000 years. Predictive dimensionless scaling relationships relating CO 2 dissolution rate to heterogeneity statistics, Rayleigh (Ra) and Péclet (Pe) numbers were developed for both gravitationally dominated free convection to background flow-dominated forced convection regimes. An empirical criterion, Pe = Ra 3/4 , was discovered for regime transition. All simulations converged quickly to a quasi-steady, approximately linear dissolution rate. However, this rate displayed profound variability between permeability field realizations sharing the same heterogeneity statistics, even under mild permeability heterogeneity. In general, increased heterogeneity was associated with a lower mean and higher variance of dissolution rate, undesirable from a CCS design perspective. The relationship between dissolution rate and background flow was found to be complex and nonlinear. Dimensionless scaling relationships were uncovered for a number of special cases. Results call into question the validity of the Boussinesq approximation in the context of modest-to-high background flow rates and the general applicability of numerical simulations without background flow.

42 ENGINEERING↗

DOE OSTI2020

Vortex guidance and transport in channeled pinning arrays

Here, we numerically examine vortices interacting with pinning arrays where a portion of the pinning sites have been removed in order to create coexisting regions of strong and weak pinning. The region without pinning sites acts as an easy-flow channel. For driving in different directions with respect to the channel, we observe distinct types of vortex flow. When the drive is parallel to the channel, the flow first occurs in the pin free region followed by a secondary depinning transition in the pinned region. At high vortex densities there is also an intermediate plastic flow phase due to the coupling between the weak and strong pinning regions. For driving applied perpendicular to the channel, we observe a jammed phase in which vortices accumulate on the boundary of the pinned region due to the vortex-vortex repulsion, while at higher drives the vortices begin to flow through the pinning array. For driving at an angle to the channel, depending on the filling we observe a drive-induced reentrant pinning effect as well as negative differential mobility which occurs when vortices move from the unpinned to the pinned portion of the sample.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Deglaciation of northwestern Greenland during Marine Isotope Stage 11

Past interglacial climates with smaller ice sheets offer analogs for ice sheet response to future warming and contributions to sea level rise; however, well-dated geologic records from formerly ice-free areas are rare. Here we report that subglacial sediment from the Camp Century ice core preserves direct evidence that northwestern Greenland was ice free during the Marine Isotope Stage (MIS) 11 interglacial. Luminescence dating shows that sediment just beneath the ice sheet was deposited by flowing water in an ice-free environment 416 ± 38 thousand years ago. Provenance analyses and cosmogenic nuclide data and calculations suggest the sediment was reworked from local materials and exposed at the surface <16 thousand years before deposition. Ice sheet modeling indicates that ice-free conditions at Camp Century require at least 1.4 meters of sea level equivalent contribution from the Greenland Ice Sheet.

58 GEOSCIENCES↗

DOE OSTI2022

Application of reference-free natural background–oriented schlieren photography for visualizing leakage sites in building walls

Air leakage in buildings can cause health and comfort concerns for occupants and can contribute to mold growth on building materials, or in extreme conditions, rot of building materials. Unwanted air leakage through the building envelope also contributes to approximately 4 quadrillion Btu (1172 TWh) of energy consumption per year in the building sector in the United States. Locating and sealing leakage sites can improve the energy efficiency, comfort, air quality, and moisture durability of the building stock. Typical methods of finding leakage sites, such as infrared imaging and smoke tracing, rely on concurrent blower door operation, which can also measure the total leakage rate of the building. Smoke tracing can be disruptive to occupants, and infrared imaging and smoke tracing cannot measure the contribution of individual leaks to prioritize sealing efforts. Here, an optical fluid flow imaging technique, reference-free natural background–oriented schlieren imaging, was adapted to visualize air exfiltration. This is the first step in developing a method to noninvasively locate and measure exfiltration or infiltration sites so that sealing efforts can be prioritized. Experimental results of this technique are presented, demonstrating the method's applicability to visualizing exfiltration through three common building claddings in an outdoor environment. Key variables impacting the performance of this technique when applied to building leakage are also discussed.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2021

Binder-free thin graphite fiber mat sandwich electrode architectures for energy-efficient vanadium redox flow batteries

Vanadium redox flow batteries (VRFB) are emerging as the preferred energy storage solution for long-duration energy storage (LDES) and grid-scale load levelling. In this study, we report a novel binder-free sandwich electrode architecture consisting of a thin layer (6–12 mg cm –2 ) of thermally activated graphite felt mat (TGFM) sandwiched between thin carbon papers (TCP-TGFM-TCP). This electrode architecture substantially reduced the polarization (I-V) resistance of the VRFB by 23 %, resulting in a current density increase from 340 mA cm –2 at 1 V for the thermally activated graphite felt (TGF) electrode to 470 mA cm –2 at 1 V, and an energy efficiency of 80 % at 100 mA cm –2 is realized.

25 ENERGY STORAGE↗

DOE OSTI2021

Scalable In Situ Computation of Lagrangian Representations via Local Flow Maps

In situ computation of Lagrangian flow maps to enable post hoc time-varying vector field analysis has recently become an active area of research. However, the current literature is largely limited to theoretical settings and lacks a solution to address scalability of the technique in distributed memory. To improve scalability, we propose and evaluate the benefits and limitations of a simple, yet novel, performance optimization. Our proposed optimization is a communication-free model resulting in local Lagrangian flow maps, requiring no message passing or synchronization between processes, intrinsically improving scalability, and thereby reducing overall execution time and alleviating the encumbrance placed on simulation codes from communication overheads. To evaluate our approach, we computed Lagrangian flow maps for four time-varying simulation vector fields and investigated how execution time and reconstruction accuracy are impacted by the number of GPUs per compute node, the total number of compute nodes, particles per rank, and storage intervals. Our study consisted of experiments computing Lagrangian flow maps with up to 67M particle trajectories over 500 cycles and used as many as 2048 GPUs across 512 compute nodes. In all, our study contributes an evaluation of a communication-free model as well as a scalability study of computing distributed Lagrangian flow maps at scale using in situ infrastructure on a modern supercomputer.

Sane, Sudhanshu↗

DOE OSTI2020

Model-Free Primal-Dual Methods for Network Optimization with Application to Real-Time Optimal Power Flow: Preprint

This paper examines the problem of real-time optimization of networked systems and develops online algorithms that steer the system towards the optimal trajectory without explicit knowledge of the system model. The problem is modeled as a dynamic optimization problem with time-varying performance objectives and engineering constraints. The design of the algorithms leverages the online zero-order primal-dual projected-gradient method. In particular, the primal step that involves the gradient of the objective function (and hence requires networked systems model) is replaced by its zero-order approximation with two function evaluations using a deterministic perturbation signal. The evaluations are performed using the measurements of the system output, hence giving rise to a feedback interconnection, with the optimization algorithm serving as a feedback controller. The paper provides some insights on the stability and tracking properties of this interconnection. Finally, the paper applies this methodology to a real-time optimal power flow problem in power systems, and shows its efficacy on the IEEE 37-node distribution test feeder for reference power tracking and voltage regulation.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2024

Physics-preserving enriched Galerkin method for a fully-coupled thermo-poroelasticity model

This paper proposes a new numerical method for a fully-coupled, quasi-static thermo-poroelasticity model in a unified enriched Galerkin (EG) method framework. In our method, the mechanics sub-problem is solved using a locking-free EG method, and the flow and heat sub-problems are solved using a locally-conservative EG method. The proposed method offers mass and energy conservation properties with much lower costs than other methods with the same properties, including discontinuous Galerkin methods and mixed finite element methods. The well-posedness and optimal a priori error estimates are carefully derived. Here, several numerical tests confirm the theoretical optimal convergence rates and the mass and energy conservation properties of the new method.

15 GEOTHERMAL ENERGY↗

DOE OSTI2025

Analysis of the weighted shifted boundary method for the Poisson and Stokes problems

The Shifted Boundary Method (SBM) belongs to the class of unfitted (or immersed, or embedded) finite element methods, and relies on reformulating the original boundary value problem over a surrogate (approximate) computational domain. Accuracy is maintained by properly shifting the location and values of the boundary conditions. This avoids integration over cut cells and the associated implementation issues. Recently, the Weighted SBM (WSBM) was proposed for the Navier-Stokes equations with free surfaces and the Stokes flow with moving boundaries. The attribute “weighted” in the name WSBM stems from the fact that its variational form is weighted with the elemental volume fraction of active fluid. The motivation for the development of the WSBM was the preservation of the volume of active fluid to a higher degree of accuracy, which in turn resulted in improved stability and robustness characteristics in moving-boundary, time-dependent simulations. In this article, we present the numerical analysis of the WSBM formulations for the Poisson and Stokes problems. We give mathematical conditions under which the bilinear forms defining the discrete variational formulations are uniformly coercive (Poisson problem) or inf-sup stable (Stokes problem). By these results, stability and optimal convergence is proven in the natural norm; L2-error estimates can also be derived.

Approximate domain boundaries↗

DOE OSTI2022

An immersed interface method for the 2D vorticity-velocity Navier-Stokes equations with multiple bodies

We present an immersed interface method for the vorticity-velocity form of the 2D Navier Stokes equations that directly addresses challenges posed by nonconvex immersed bodies, multiply connected domains, and the calculation of force distributions on immersed surfaces. The immersed interface method is re-interpreted as a polynomial extrapolation of flow quantities and boundary conditions into the immersed solid bodies, reducing computational cost and enabling simulations with nonconvex bodies that could not be discretized with previous immersed interface methods. In the flow, the vorticity transport equation is discretized using a conservative finite difference scheme and explicit Runge-Kutta time integration. The velocity reconstruction problem is transformed to a scalar Poisson equation that is discretized with conservative finite differences, and solved using an FFT-accelerated iterative algorithm. The use of conservative differencing throughout leads to exact enforcement of a discrete Kelvin's theorem, allowing for simulations with multiply connected domains and outflow boundaries that have challenged other immersed interface vortex methods. We also explore novel methods for recovering time-dependent pressure distributions on immersed bodies within a vorticity-based method and present a novel control volume formulation for recovering aerodynamic moments from only the vorticity and velocity fields. The method achieves second order spatial accuracy and third order temporal accuracy, and is validated on a variety of 2D flows in internal and free-space domains.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Protein Factory on a Chip for Rapid Therapeutics

The potential for new, re-emerging, or engineered pandemic threats could challenge our nation's biosecurity, requiring rapid and flexible countermeasure development platforms. In healthcare, one of the main hindrances to the timely development of protein-based therapeutics for cancer, infectious disease, and other diseases has been a slow and expensive quality-controlled production stage. We present a protein-based technology that has the potential to address these crucial problems in biosecurity and healthcare by maximizing protein production and system portability, while minimizing production latency and cost. Specifically, we have developed a reusable, portable first-generation platform that leverages the advantages of cell-free protein synthesis (CFPS) and flow cells to create practical amounts of clinically relevant therapeutics. We have demonstrated that this technology is reusable and programmable, enabling a single platform that can synthesize multiple dosages of various therapeutics and vaccine in the field. Implementing this technology could mitigate pandemic threats by providing a rapidly-deployable (just-in-time), versatile (precision medicine) production of biologic therapeutics to the infected patient’s locale (point-of-care). In drug development, once promising drug variations are identified, the platform can be scaled to quickly produce practical amounts of protein for patient testing in the matter of days (vs. months) at a fraction of the cost of existing technology.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Pushing the Envelope-Moving Dynamic Building Envelope Thermal Energy Storage Systems Mainstream: Preprint

Buildings contribute to nearly 40% of the U.S. national energy consumption and a significant portion of CO2 emissions. More importantly, disadvantaged communities are disproportionately affected by energy burden and thermal discomfort in their homes. This paper will discuss two novel DOE's BTO supported thermal energy storage (TES) integrated dynamic building envelope technologies, their ability to harvest ambient energy, and improve energy efficiency by reducing HVAC loads and peak electricity demand while enhancing energy and thermal resilience in buildings. The paper will also discuss the recent advancements that have made these systems more affordable and easier to integrate into new and existing buildings. The first solution is a thermally anisotropic building envelope (TABE) system that can redirect ambient thermal energy (heat or coolness) from diurnal outdoor conditions, solar irradiance, and night sky radiation from the envelope to a hydronic loop. The redirected thermal energy can be stored in a TABE-integrated thermal energy storage system and use the stored energy to offset HVAC energy use and peak demand. The second solution is an innovative plug-and-play thermal switch in the form of insertable plugs integrated with a phase change material (PCM). The plug can vary its thermal resistance based on the indoor and outdoor conditions, thus allowing preferential directional heat flow, and enhancing utilization of free ambient cooling and heating to charge/discharge the PCM, much like a solid-state economizer. While the fist solution can be actively controlled, the second solution is passive, requiring no external power, and work solely based on the ambient temperature.

anisotropic envelope↗

DOE OSTI2024

Pushing the Envelope—Moving Dynamic Building Envelope Thermal Energy Storage Systems Mainstream

Shrestha, Som↗

DOE OSTI2024

Microwave Flow Cytometric Detection and Differentiation of Escherichia coli

Label-free measurement and analysis of single bacterial cells are essential for food safety monitoring and microbial disease diagnosis. We report a microwave flow cytometric sensor with a microstrip sensing device with reduced channel height for bacterial cell measurement. Escherichia coli B and Escherichia coli K-12 were measured with the sensor at frequencies between 500 MHz and 8 GHz. The results show microwave properties of E. coli cells are frequency-dependent. A LightGBM model was developed to classify cell types at a high accuracy of 0.96 at 1 GHz. Thus, the sensor provides a promising label-free method to rapidly detect and differentiate bacterial cells. Nevertheless, the method needs to be further developed by comprehensively measuring different types of cells and demonstrating accurate cell classification with improved machine-learning techniques.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Efficient discontinuous Galerkin implementations and preconditioners for implicit unsteady compressible flow simulations

This work presents and compares efficient implementations of high-order discontinuous Galerkin methods: a modal matrix-free discontinuous Galerkin (DG) method, a hybridizable discontinuous Galerkin (HDG) method, and a primal formulation of HDG, applied to the implicit solution of unsteady compressible flows. The matrix-free implementation allows for a reduction of the memory footprint of the solver when dealing with implicit time-accurate discretizations. HDG reduces the number of globally-coupled degrees of freedom relative to DG, at high order, by statically condensing element-interior degrees of freedom from the system in favor of face unknowns. The primal formulation further reduces the element-interior degrees of freedom by eliminating the gradient as a separate unknown. This paper introduces a p-multigrid preconditioner implementation for these discretizations and presents results for various flow problems. Benefits of the p-multigrid strategy relative to simpler, less expensive, preconditioners are observed for stiff systems, such as those arising from low-Mach number flows at high-order approximation. The p-multigrid preconditioner also shows excellent scalability for parallel computations. Finally, additional savings in both speed and memory occur with a matrix-free/reduced version of the preconditioner.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Processing Particle Data Flows with SmartNICs

Many distributed applications implement complex data flows and need a flexible mechanism for routing data between producers and consumers. Recent advances in programmable network interface cards, or SmartNICs, represent an opportunity to offload data-flow tasks into the network fabric, thereby freeing the hosts to perform other work. System architects in this space face multiple questions about the best way to leverage SmartNICs as processing elements in data flows. In this paper, we advocate the use of Apache Arrow as a foundation for implementing data-flow tasks on SmartNICs. We report on our experiences adapting a partitioning algorithm for particle data to Apache Arrow and measure the on-card processing performance for the BlueField-2 SmartNIC. Our experiments confirm that the BlueField-2’s (de)compression hardware can have a significant impact on in-transit workflows where data must be unpacked, processed, and repacked.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Simulation of Liquid Lithium Divertor Geometry Using SOLPS-ITER

Here, plasma-facing component (PFC) geometries are evaluated for a Fusion Nuclear Science Facility (FNSF) design to find solutions that are compatible with flowing liquid lithium components while satisfying requirements from the perspective of plasma and neutral particle transport. Flowing liquid metal (LM) divertor systems offer important advantages due to continual regeneration of the surface material, but may require modifications from standard optimized tokamak divertor designs. Scrape Off Layer Plasma Simulator for the International Thermonuclear Experimental Reactor (SOLPS-ITER) simulations are used to compare standard vertical target, open, and balanced baffled geometries. It is found that the open geometry offers little control of neutral particles and has narrow operating windows where the divertor fluxes can be lowered to acceptable levels, while maintaining the required upstream density. The addition of neutral baffles allows greater control over the divertor conditions with less impact on the upstream density. The divertor neutral pressure in the baffled geometry is slightly higher than the open divertor, but not as large with a vertical target. A first-pass coupling of the SOLPS solution with sheath and implantation/erosion models to compute the lithium emission shows that the lithium is largely confined to the near-surface region due to the small ionization mean free path and large main ion flow toward the surface. The lithium source was varied by three orders of magnitude. At the highest rate, when the sourced lithium approaches the level of the main ion recycling flux, a high core lithium concentration (~10%) is observed with only moderate power dissipation to affect the divertor plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Experimental characterization of extreme temperature granular flows for solar thermal energy transport and storage

High-temperature, dense granular flows along an inclined plane were considered for solar thermal energy transport and storage with sintered bauxite particles. A series of experiments was performed for particle inlet temperatures of ~ 200, 400, 600, and 800 °C to understand the mechanisms of granular flows at extreme temperatures. Mass flow rates were measured using a load cell and free-surface velocities were measured and computed using particle image velocimetry. Surface temperatures were measured using infrared cameras. A significant decrease in steady-state particle mass flow rate was observed with increasing temperature due to changing flow properties. A decrease in bulk particle free-surface velocities was observed at higher temperatures. Free-surface velocity measurement error between experiments were within 20% of the average. The particle surface temperatures decreased from inlet to outlet with larger gradients at higher temperatures observed due to increasing convection and radiative heat losses. Here, a decrease in temperature was observed along the side walls due to a decrease in particle velocities.

14 SOLAR ENERGY↗