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At least 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Dynamic life-cycle carbon analysis for fast pyrolysis biofuel produced from pine residues: implications of carbon temporal effects

Abstract Background Woody biomass has been considered as a promising feedstock for biofuel production via thermochemical conversion technologies such as fast pyrolysis. Extensive Life Cycle Assessment studies have been completed to evaluate the carbon intensity of woody biomass-derived biofuels via fast pyrolysis. However, most studies assumed that woody biomass such as forest residues is a carbon–neutral feedstock like annual crops, despite a distinctive timeframe it takes to grow woody biomass. Besides, few studies have investigated the impacts of forest dynamics and the temporal effects of carbon on the overall carbon intensity of woody-derived biofuels. This study addressed such gaps by developing a life-cycle carbon analysis framework integrating dynamic modeling for forest and biorefinery systems with a time-based discounted Global Warming Potential (GWP) method developed in this work. The framework analyzed dynamic carbon and energy flows of a supply chain for biofuel production from pine residues via fast pyrolysis. Results The mean carbon intensity of biofuel given by Monte Carlo simulation across three pine growth cases ranges from 40.8–41.2 g CO 2 e MJ −1 (static method) to 51.0–65.2 g CO 2 e MJ −1 (using the time-based discounted GWP method) when combusting biochar for energy recovery. If biochar is utilized as soil amendment, the carbon intensity reduces to 19.0–19.7 g CO 2 e MJ −1 (static method) and 29.6–43.4 g CO 2 e MJ −1 in the time-based method. Forest growth and yields (controlled by forest management strategies) show more significant impacts on biofuel carbon intensity when the temporal effect of carbon is taken into consideration. Variation in forest operations and management (e.g., energy consumption of thinning and harvesting), on the other hand, has little impact on the biofuel carbon intensity. Conclusions The carbon temporal effect, particularly the time lag of carbon sequestration during pine growth, has direct impacts on the carbon intensity of biofuels produced from pine residues from a stand-level pine growth and management point of view. The carbon implications are also significantly impacted by the assumptions of biochar end-of-life cases and forest management strategies.

09 BIOMASS FUELS↗
DOE OSTI2024

Developing And Scaling an OpenFOAM Model to Study Turbulent Flow in a HFIR Coolant Channel

Improving the understanding of how computational fluid dynamics (CFD) direct numerical simulations (DNS) of flows in the High Flux Isotope Reactor (HFIR) perform when run in parallel using the high performance computing (HPC) platform Summit at the Oak Ridge Leadership Computing Facility (OLCF) is of particular importance to boost the computational tools used to support HFIR conversion to low enriched fuel (LEU). Evaluation of scaling performance was driven by the increasing importance of graphics processing unit (GPU) usage in HPC, which is becoming the standard for modern supercomputers such as Summit. The desired results are to obtain a strong positive correlation between the computational resources dedicated to a problem and the relative speed-up of the simulation in comparison to a benchmark. This capability will allow substantially improvement in HFIR flow analytical capabilities, specifically when predicting turbulence properties at high Reynolds numbers. The study leverages previous simulation results performed with code PHASTA (finite element) on HPC platforms Cori (NERSC) and Theta (ALCF) [1] with computing options provided in the computing platform OpenFOAM (finite volume) at OLCF. Transitioning from PHASTA to OpenFOAM will (1) eliminate dependence on third-party software for mesh generation and manipulation, (2) reduce resource needs by employing modern architectures, and (3) build expertise for future modeling of HFIR-specific problems like heat transfer in involute geometry, entrance effects, flow structure in channel corners, and so on—all important issues when defining the available thermal margins in the transition to LEU. CPUs and GPUs differ significantly in their architecture and utilization, as discussed in the literature [2]. The most important differences are in the approach to computations and their memory. A single GPU contains a large quantity of cores, enabling it to perform with a much higher throughput than a CPU, but execution requires a different approach. GPU codes execute instructions using the Single-Instruction Multiple-Thread (SIMT) approach in which a single instruction is used for groups of threads called warps. A warp typically consists of 32 threads which must execute the same set of instructions, although on separate threads. Alternately, a CPU has far fewer cores that are much more flexible in their operation, excelling at quickly performing more complex serial computations. This is why GPUs have greater throughput when properly utilized. The second important difference is seen when comparing their memory spaces. Limited memory allocations and CPU–GPU communications cause a significant bottleneck in GPU-accelerated programs. Further study was required to properly take advantage of GPU resources. A comprehensive analysis of code performance and the model-specific features of turbulence constitutes the core of this work. In this study, a DNS simulation of HFIR channel turbulence was performed with the finite volume CFD code OpenFOAM v2112 and CUDA v11.0 on Red Hat Enterprise Linux v8.2. The OpenFOAM installation had AMGx integrated to enable GPU acceleration and utilizes the PETSc4FOAM library. The computational resources and the problem size were scaled on CPU and CPU + GPU architectures to gain a better understanding of the performance of a DNS problem on modern computing hardware. The study aimed to analyze the scaling of the code exclusively on CPUs and then to examine the scaling of the codes with GPU acceleration enabled. Scaling studies included CPU and GPU acceleration on a mesh of varying resolution to analyze the impact of problem size relative to computational resources. In the course of preparing the GPU configuration on Summit, mainly using the AMGX solvers, difficulties were encountered stemming from constant changes resulting from extensive ongoing development activities and the changing environment. This resulted in the inability to complete the GPU portion of the work. The code was compiled and tested, but production runs to assess acceleration were not performed because the used discretional compute time allocation expired as year-end approached. The Summit HPC platform is scheduled for decommissioning in 2024, making it unattractive for future use with Nvidia-based GPUs. Therefore, the work will be moved onto NERSC machines in FY24. An application was prepared and submitted, and sufficient node-hours were awarded to continue the research in the next calendar year. This report summarizes work performed thus far, which mostly focused on CPU OpenFOAM computing.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

A Strategic Condition Framework for Energy Innovation

Building upon previous work in innovation, technology, and economic fields, we propose a conceptual framework to address the interplay dynamics of public policy and the value chains of clean energy technology innovation systems, by focusing on market structural and strategic conditions in relation to the rate and direction of knowledge diffusion within activity-based value chains. Our framework extends beyond socio-technical transition models by considering such nuances as: 1) the implications of geography, 2) the locus of knowledge types, 3) the dynamics of financial and knowledge flow, and 4) emphasizing the importance of both market structure and institutional conditions. At the firm level, we consider dynamics of interactions between suppliers and customers, innovation activities, the competitive environment, and the firm’s broader strategic relationship to governance activities and structures; we allow for the fact that each of these aspects of a firm’s identity may have a strategically relevant geographic dimension (e.g., service territories, locational concentration of input resources, etc.). We provide a proof-of-concept application of the U.S. utility-scale solar photovoltaic (PV) and onshore wind sectors, including their interactions with the U.S. power market, which we in present in a web-based information platform (Energy I-SPARK, ei-spark.lbl.gov).

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2026

Emerging mobile lidar technology to study boundary layer winds influenced by operating turbines

The development of a microjoule-class pulsed Doppler lidar and deployment of this compact system on mobile platforms such as aircraft, ships, or trucks have opened a new opportunity to characterize the dynamics of complex mesoscale wind flows. The PickUp-based Mobile Atmospheric Sounder (PUMAS) truck-based lidar system was recently used during the American Wake Experiment (AWAKEN) to assess the general structure of boundary layer (BL) wind and turbulence around wind turbines in central Oklahoma. Wind speed profiles averaged over PUMAS transects influenced by the operating turbines (waked flow) show a 1–2 m s −1 reduction compared to mean undisturbed (free flow) wind speed profiles. Spatial variability in wind speed was observed in time–height cross-sections at different distances from turbines. The wind speeds were about 9–12 m s −1 at 6 km distance compared to 5–7 m s −1 at the transects near the turbines. The PUMAS dataset from AWAKEN demonstrated the capability of the mobile Doppler lidar system to document spatial variability in wind flows at different distances from wind turbines and obtain quantitative estimates of wind speed reduction in the waked flow. The high-frequency, simultaneous measurements of the horizontal and vertical winds provide a new approach for characterizing dynamic processes critical for wind farm wake analyses.

17 WIND ENERGY↗
DOE OSTI2022

Transparent, High‐Charge Capacity Metal Mesh Electrode for Reversible Metal Electrodeposition Dynamic Windows with Dark‐State Transmission <0.1%

Abstract Dynamic windows allow user control over light and heat flow to save energy and maximize comfort. Reversible metal electrodeposition (RME) dynamic windows can uniquely tint to a color‐neutral privacy state (0.1% visible light transmission). The design parameters of transparent metal mesh counter electrodes for high‐contrast RME dynamic windows: high transparency, charge capacity and surface area with low haze, sheet resistance and cost are discussed, concluding that woven metal meshes meet these design parameters. Electroplated current is measured on an indium tin oxide electrode and two meshes with different wire spacings, showing the meshes’ cylindrical geometry enable them to draw more current per square area. The mesh material composition is analyzed to ensure cycling durability in a CuBi electrolyte by developing a transparent mesh with an inert core (stainless steel, SS), a thin Au coating, and a high charge‐capacity (1.5 C cm −2 ) CuBi outer coating. The study demonstrates that the films maintain a consistent Cu:Bi ratio and optical properties after 250 privacy cycles or 1500 cycles to 10% transmission, showing that the Cu and Bi coating is effective in keeping the films from becoming Cu rich with cycling. Finally, a 100 cm 2 device with excellent uniformity and color neutrality is demonstrated.

Yeang, Andrew L.↗
NASA NTRS2002

Prediction of Drag Reduction in Supersonic and Hypersonic Flows with Counterflow Jets

Computational fluid dynamics solutions of the flowfield of a truncated cone-cylinder with and without counterflow jets have been obtained for the short penetration mode (SPM) and long penetration mode (LPM) of the freestream-counterflow jet interaction flowfield. For the case without the counterflow jet, the comparison of the normalized surface pressures showed very good agreement with experimental data. For the case with the SPM jet, the predicted surface pressures did not compare as well with the experimental data upstream of the expansion corner, while aft of the expansion corner, the comparison of the solution and the data is seen to give much better agreement. The difference in the prediction and the data could be due to the transient character of the jet penetration modes, possible effects of the plasma physics that are not accounted for here, or even the less likely effect of flow turbulence, etc. For the LPM jet computations, one-dimensional isentropic relations were used to derived the jet exit conditions in order to obtain the LPM solutions. The solution for the jet exit Mach number of 3 shows a jet penetration several times longer than that of the SPM, and therefore much weaker bow shock, with an attendant reduction in wave drag. The LPM jet is, in essence, seen to be a "pencil" of fluid, with much higher dynamic pressure, embedded in the oncoming supersonic or hypersonic freestream. The methodology for determining the conditions for the LPM jet could enable a practical approach for the design and application of counterflow LPM jets for the reduction of wave drag and heat flux, thus significantly enhancing the aerodynamic characteristics and aerothermal performance of supersonic and hypersonic vehicles. The solutions show that the qualitative flow structure is very well captured. The obtained results, therefore, suggest that counterflowing jets are viable candidate technology concepts that can be employed to give significant reductions in wave drag, heat flux, and other attendant aerodynamic benefits.

Daso, Endwell O.↗
NASA NTRS1989

Cold Flow Determination of the Internal Flow Environment Around the Submerged TVC Nozzle for the Space Shuttle SRM

A series of subscale cold flow tests was performed to quantify the gas flow characteristics at the aft end of the Space Shuttle Solid Rocket Motor. This information was used to support the analyses of the redesigned nozzle/case joint. A portion of the thermal loads at the joint are due to the circumferential velocities and pressure gradients caused primarily by the gimbaling of the submerged nose TVC nozzle. When the nozzle centerline is vectored with respect to the motor centerline, asymmetries are set up in the flow field under the submerged nozzle and immediately adjacent to the nozzle/case joint. Specific program objectives included: determination of the effects of nozzle gimbal angle and propellant geometry on the circumferential flow field; measurement of the static pressure and gas velocities in the vicinity of the nozzle/case joint; use of scaling laws to apply the subscale cold flow data to the full scale SRM; and generation of data for use in validation of 3-D computational fluid dynamic, CFD, models of the SRM flow field. These tests were conducted in the NASA Marshall Space Flight Center Airflow Facility with a 7.5 percent scale model of the aft segment of the SRM. Static and dynamic pressures were measured in the model to quantify the flow field. Oil flow data was also acquired to obtain qualitative visual descriptions of the flow field. Nozzle gimbal angles of 0, 3.5, and 7 deg were used with propellant grain configurations corresponding to motor burn times of 0, 9, 19, and 114 seconds. This experimental program was successful in generating velocity and pressure gradient data for the flow field around the submerged nose nozzle of the Space Shuttle SRM at various burn times and gimbal angles. The nature of the flow field adjacent to the nozzle/case joint was determined with oil droplet streaks, and the velocity and pressure gradients were quantified with pitot probes and wall static pressure measurements. The data was applied to the full scale SRM thru a scaling analysis and the results compared well with the 3-D computational fluid dynamics computer model.

Whitesides, R. H.↗
NASA NTRS1988

Fluid mechanics of dynamic stall. II - Prediction of full scale characteristics

Analytical extrapolations are made from experimental subscale dynamics to predict full scale characteristics of dynamic stall. The method proceeds by establishing analytic relationships between dynamic and static aerodynamic characteristics induced by viscous flow effects. The method is then validated by predicting dynamic test results on the basis of corresponding static test data obtained at the same subscale flow conditions, and the effect of Reynolds number on the static aerodynamic characteristics are determined from subscale to full scale flow conditions.

Ericsson, L. E.↗
DOE OSTI2024

Investigation of the Impact of Flow on MHD Perturbations with the NIMROD Code (Final Report)

This work will enable improved understanding of tokamak edge flows and impurity-species dynamics and their impact on MHD stability as it relates to ELMs, RMPs and QH-mode by leveraging computational developments of the NIMROD code. Experimentally, it is established that the tokamak flows and impurities species can have a substantial effect on MHD stability. This is particularly true for the edge plasma where, for example, large flow shear is correlated with the occurrence of the Quiescent H-mode (QH- mode) state as opposed to operation with edge localized modes (ELMs). Understanding plasma flows is challenging because of the many physical effects that come into play: particle orbits loss, neutrals dynamics, and interaction between multiple ion species with decoupled motion. We will develop a model that incorporates multiple ion species into the MHD framework that includes self-consistent magnetic-field evolution. With this model we will understand how the presence of impurities impacts the tokamak edge-pedestal flows. Finally, we will quantify the impact of the new multiple species modeling on 3D QH-mode simulations. This work will have broader impacts on all MHD studies when multiple species are present (as is the case in modern tokamaks), as well as contributing to the edge and transport communities who also are interested in the studies of multiple-ion-species flows in the edge pedestal region.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Modeling and simulation of multiphase flows

This presentation provides an overview of the National Energy Technology Laboratory’s (NETL) multiphase computational fluid dynamics codes. The highly successful Multiphase Flows with Interphase eXchanges (MFIX) suite has been used to model a wide range of applications including post-combustion carbon capture, bioreactor optimization, and bio-FCC regeneration. MFIX-Exa, a state-of-the-art CFD code, developed under DOE’s Exascale Computing Project, is built on the AMReX software framework (https://amrex-codes.github.io/) and is designed to leverage modern accelerator-based compute architectures. This presentation further reviews the underlying physical models of both MFIX and MFIX-Exa and contrasts their similarities and differences. Examples of past and present CFD simulations will illustrate how scientific computing at NETL is being used not only for scientific exploration but also for design, optimization and scale-up of multiphase flow devices.

Musser, Jordan [NETL]↗
DOE OSTI2023

Allosteric Tuning of Caspase–7: Establishing the Nexus of Structure and Catalytic Power

Caspase-7 (C7), a cysteine protease involved in apoptosis, is a valuable drug target for its role in human diseases (e. g., Parkinson's, Alzheimer's, sepsis). The C7 allosteric site has great potential for small-molecule targeting, but numerous drug discovery efforts have identified precious few allosteric inhibitors. Here we present the first selective, drug-like inhibitor of C7 along with several other improved inhibitors based on our previous fragment hit. We also provide a rational basis for the impact of allosteric binding on the C7 catalytic cycle by using an integrated approach including X-ray crystallography, stopped-flow kinetics, and molecular dynamics simulations. Our findings suggest allosteric binding disrupts C7 pre-acylation by neutralization of the catalytic dyad, displacement of substrate from the oxyanion hole, and altered dynamics of substrate binding loops. This work advances drug targeting efforts and bolsters our understanding of allosteric structure–activity relationships (ASARs).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

MRV Challenge 3: velocity and passive scalar comparison in a 3D turbulent flow

The third iteration of a magnetic resonance velocimetry (MRV) challenge comparison activity consisting of 3D flow measurements for a turbulent flow in a water channel moving past centrally positioned cubic obstacles is reported. In this challenge iteration, MRV measurements are coupled with either temperature or concentration measurements to extend the diagnostic utility. Five research teams from around the world conducted the measurements on a single shared apparatus. The water channel included partial elements along the channel sidewalls that varied in height and precluded easy optical accessibility. In addition to a turbulent mainstream flow, a secondary flow entered the channel between the second and third cubic elements from a square injector hole at the channel bottom wall. The injector jet interacts with the mainstream flow and mixes turbulently as it advects downstream. For the selected flow regime and water solutions used as working fluids, the mixing of the higher temperature or concentration through the secondary flow with the mainstream flow satisfies the same dynamics so that both temperature and concentration fields behave as passive scalars and can be directly compared. The measurements are explained in detail by each participating team, and the results are interpolated onto a common grid and compared using line profiles, contour plots, and isosurfaces.

Benson, Mike [ORNL] (ORCID:000000023210116X)↗
DOE OSTI2025

Development of a conduction-based model for analyzing frozen startup of alkali-metal heat pipes

One key area of interest in heat pipe modeling/simulation is to analyze the startup behavior of the liquid-metal heat pipes (LMHPs) from a frozen state. This so-called ‘frozen startup’ process involves a complex set of nonlinear mass and heat transport phenomena, including phase transitions from solid to liquid and vapor, multiphase interactions, microporous wick flow, and compressible vapor dynamics. The complexity of these processes makes it challenging to simulate LMHP’s frozen startup using conventional numerical methods or commercial computational fluid dynamics (CFD) software. This paper presents a simplified conduction-based modeling approach that can provide practical insights into the entire LMHP frozen startup process, while alleviating the challenges of modeling its complex physics. The theoretical foundation and physical assumptions of the proposed model are based solely on heat-conduction equation, allowing for a more tractable simulation without sacrificing essential physical accuracy. The proposed model was implemented in a commercial CFD software, and its prediction was compared with the experimental data obtained from sodium heat-pipe startup experiments. The comparison highlights the proposed model's ability to capture the transient thermal behavior of LMHP during frozen startup. This study not only validates the conduction-based frozen startup modeling method but also shows its potential as a practical and efficient tool for understanding the startup performance of the LMHP systems.

Microreactor↗
DOE OSTI2025

Bayesian calibration of bubble size dynamics applied to CO 2 gas fermenters

To accelerate the scale-up of gaseous CO 2 fermentation reactors, computational models need to predict gas-to-liquid mass transfer which requires capturing the bubble size dynamics, i.e. bubble breakup and coalescence. However, the applicability of existing models beyond air–water mixtures remains to be established. Here, an inverse modeling approach, accelerated with a neural network surrogate, calibrates the breakup and coalescence closure models, that are used in class methods for population balance modeling (PBM). The calibration is performed based on experimental results obtained in a CO 2 -air–water-coflowing bubble column reactor. Bayesian inference is used to account for noise in the experimental dataset and bias in the simulation results. To accurately capture gas holdup and interphase mass transfer, the results show that the breakage rate needs to be increased by one order of magnitude. In conclusion, the inferred model parameters are then used on a separate configuration and shown to also improve bubble size distribution predictions.

09 BIOMASS FUELS↗
DOE OSTI2024

Plasma potential shaping using end-electrodes in the Large Plasma Device

We perform experiments in the Large Plasma Device at the University of California, Los Angeles, studying how different end-electrode biasing schemes modify the radial potential profile in the machine. We impose biasing profiles of different polarities and gradient signs on a set of five concentric electrodes placed 12 m downstream from the plasma source. We find that imposing concave-down profiles (negative potential radial gradient) on the electrodes creates radial potential profiles halfway up the plasma column that are comparable to those imposed on the electrodes and a few electron temperature in height, regardless of the biasing polarity. On the other hand, imposing concave-up profiles (positive potential radial gradient) leads to non-monotonic radial potential profiles. This observation can be explained by the current drawn through the electrodes and the parallel plasma resistivity, highlighting their important role in controlling the rotation of plasma. Concave-down plasma potential profiles, obtained by drawing electrons on the axis, are predicted to drive azimuthal drift velocities that can approach significant fractions of the ion sound speed in the central region of the plasma column.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

OH Roaming and Beyond in the Unimolecular Decay of the Methyl-Ethyl-Substituted Criegee Intermediate: Observations and Predictions

Alkene ozonolysis generates short-lived Criegee intermediates that are a significant source of hydroxyl (OH) radicals. Here this study demonstrates that roaming of the separating OH radicals can yield alternate hydroxycarbonyl products, thereby reducing the OH yield. Specifically, hydroxybutanone has been detected as a stable product arising from roaming in the unimolecular decay of the methyl-ethyl-substituted Criegee intermediate (MECI) under thermal flow cell conditions. The dynamical features of this novel multistage dissociation plus a roaming unimolecular decay process have also been examined with ab initio kinetics calculations. Experimentally, hydroxybutanone isomers are distinguished from the isomeric MECI by their higher ionization threshold and distinctive photoionization spectra. Moreover, the exponential rise of the hydroxybutanone kinetic time profile matches that for the unimolecular decay of MECI. A weaker methyl vinyl ketone (MVK) photoionization signal is also attributed to OH roaming. Complementary multireference electronic structure calculations have been utilized to map the unimolecular decay pathways for MECI, starting with 1,4 H atom transfer from a methyl or methylene group to the terminal oxygen, followed by roaming of the separating OH and butanonyl radicals in the long-range region of the potential. Roaming via reorientation and the addition of OH to the vinyl group of butanonyl is shown to yield hydroxybutanone, and subsequent C–O elongation and H-transfer can lead to MVK. A comprehensive theoretical kinetic analysis has been conducted to evaluate rate constants and branching yields (ca. 10–11%) for thermal unimolecular decay of MECI to conventional and roaming products under laboratory and atmospheric conditions, consistent with the estimated experimental yield (ca. 7%).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Elucidating plasma dynamics in Hasegawa–Wakatani turbulence by information geometry

In this work, the impact of adiabatic electrons on drift-wave turbulence, modeled by the Hasegawa–Wakatani equations, is studied using information length. Information length is a novel theoretical method for measuring distances between statistical states represented by different probability distribution functions (PDFs) along the path of a system and represents the total number of statistically different states that a system evolves through in time. Specifically, the time-dependent PDFs of turbulent fluctuations for a given adiabatic index $A$ are computed. The changes in fluctuation statistics are then quantified in time by using information length. The numerical results provide time traces exhibiting intermittent plasma dynamics, and such behavior is identified by a rapid change in the information length. The effects of $A$ are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗