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DOE OSTI2018

Beyond the standard two-film theory: Computational fluid dynamics simulations for carbon dioxide capture in a wetted wall column

The standard two-film theory (STFT) is a diffusion-based mechanism that can be used to describe gas mass transfer across liquid film. Fundamental assumptions of the STFT impose serious limitations on its ability to predict mass transfer coefficients. To better understand gas absorption across liquid film in practical situations, a multiphase computational fluid dynamics (CFD) model fully equipped with mass transport and chemistry capabilities has been developed for solvent-based carbon dioxide (CO2) capture to predict the CO2 mass transfer coefficient in a wetted wall column. The hydrodynamics is modeled using a volume of fluid method, and the diffusive and reactive mass transfer between the two phases is modeled by adopting a one-fluid formulation. We demonstrate that the proposed CFD model can naturally account for the influence of many important factors on the overall mass transfer that cannot be quantitatively explained by the STFT, such as the local variation in fluid velocities and properties, flow instabilities, and complex geometries. The CFD model also can predict the local mass transfer coefficient variation along the column height, which the STFT typically does not consider.

Wang, Chao↗

DOE OSTI2021

Experiment and model for a Stokes layer in a strongly coupled dusty plasma

A Stokes layer, which is a flow pattern that arises in a viscous fluid adjacent to an oscillatory boundary, was observed in an experiment using a two-dimensional strongly coupled dusty plasma. Liquid conditions were maintained using laser heating, while a separate laser manipulation applied an oscillatory shear that was localized and sinusoidal. The evolution of the resulting flow was analyzed using space-time diagrams. These figures provide an intuitive visualization of a Stokes layer, including features such as the depth of penetration and wavelength. Another feature, the characteristic speed for the penetration of the oscillatory flow, also appears prominently in space-time diagrams. To model the experiment, the Maxwell-fluid model of a Stokes layer was generalized to describe a two-phase liquid. In our experiment, the phases were gas and dust, where the dust cloud was viscoelastic due to strong Coulomb coupling. Furthermore, the model is found to agree with the experiment, in the appearance of the space-time diagrams, and in the values of the characteristic speed, depth of penetration, and wavelength.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Numerical investigation of spontaneous flame propagation under RCCI conditions

This paper presents results from one and two-dimensional direct numerical simulations under Reactivity Controlled Compression Ignition (RCCI) conditions of a primary reference fuel (PRF) mixture consisting of n-heptane and iso-octane. RCCI uses in-cylinder blending of two fuels with different autoignition characteristics to control combustion phasing and the rate of heat release. These simulations employ an improved model of compression heating through mass source/sink terms developed in a previous work by Bhagatwala et al. (2014), which incorporates feedback from the flow to follow a predetermined experimental pressure trace. Two-dimensional simulations explored parametric variations with respect to temperature stratification, pressure profiles and n-heptane concentration. Furthermore, statistics derived from analysis of diffusion/reaction balances locally normal to the flame surface were used to elucidate combustion characteristics for the different cases. Both deflagration and spontaneous ignition fronts were observed to co-exist, however it was found that higher n-heptane concentration provided a greater degree of flame propagation, whereas lower n-heptane concentration (higher fraction of iso-octane) resulted in more spontaneous ignition fronts. A significant finding was that simulations initialized with a uniform initial temperature and a stratified n-heptane concentration field, resulted in a large fraction of combustion occurring through flame propagation. The proportion of spontaneous ignition fronts increased at higher pressures due to shorter ignition delay when other factors were held constant. For the same pressure and fuel concentration, the contribution of flame propagation to the overall combustion was found to depend on the level of thermal stratification, with higher initial temperature gradients resulting in more deflagration and lower gradients generating more ignition fronts. Statistics of ignition delay are computed to assess the Zel’dovich (1980) theory for the mode of combustion propagation based on ignition delay gradients.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Implementation and evaluation of multi-dual mode counter-current chromatography in the CUP Modeler software

Counter-current chromatography (CCC) is a separation technique that utilizes immiscible solvent pairs as stationary and mobile phases, which imparts numerous benefits compared to solid-liquid chromatography including the ability to treat either the more-dense or less-dense solvent layer as the mobile phase. Multi-dual mode (MDM) is a CCC elution mode capable of improving the separation of closely eluting compounds by alternating upper- and lower-layer solvent flows in opposing directions within the same separation. While some effort has been made to model MDM, implementation of these models in experimental design has yet to be widely adopted. Accordingly, we further developed our previously published cell utilized partitioning (CUP) model to include MDM predictions with CCC and packaged the full suite of CUP modeling capabilities into a user-friendly, open-source tool called the CUP Modeler. The mathematical model for MDM CCC was derived and validated with experimental separation of ethyl guaiacol (EG) and ethyl phenol (EP), two compounds that co-elute in our previously demonstrated reductive catalytic fractionation (RCF) lignin monomer isolation method. The developed MDM model provided insights into the effect of multiple operating parameters - including stationary phase retention, flow rate, column efficiency, feed concentration ratio, selectivity factor, and solute distribution ratios - on the separation yields, productivity, and purities. Our model agreed with prevailing understanding of MDM but also revealed new insights including that the ideal distribution ratios for co-eluting solutes to be separated by MDM is between 1.1 and 1.5, with the lower value ideally close to 1.25. Overall, this work provides fundamental insights for MDM process design and enables broader adoption of general liquid-liquid chromatography with a new, open-source user-friendly interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Two-Stage Adaptive Restoration Decision Support System for a Self-Healing Power Grid

Power outages cost American industries and businesses billions of dollars and jeopardize the lives of hospital patients. The losses can be greatly reduced with a fast, reliable, and flexible self-healing tool. This paper is aimed to tackle the challenging task of developing an adaptive restoration decision support system (RDSS). The proposed RDSS determines restoration actions both in planning and real-time phases and adapts to constantly changing system conditions. The comprehensive formulation encompasses practical constraints including ac power flow, dynamic reserve, and load modeling. Here, the combinatorial problem is decomposed into a two-stage formulation solved by an integer L-shaped algorithm. The two stages are then executed online in the RDSS framework employing a sliding window method. The IEEE 39-bus system has been studied under normal and contingency conditions to demonstrate the effectiveness and efficiency of the proposed online RDSS.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Kinetics of solid–liquid interface motion in molecular dynamics and phase-field models: crystallization of chromium and silicon

The results of molecular dynamics (MD) simulations of the crystallization process in one-component materials and solid solution alloys reveal a complex temperature dependence of the velocity of the crystal–liquid interface featuring an increase up to a maximum at 10–30% undercooling below the equilibrium melting temperature followed by a gradual decrease of the velocity at deeper levels of undercooling. At the qualitative level, such non-monotonous behaviour of the crystallization front velocity is consistent with the diffusion-controlled crystallization process described by the Wilson–Frenkel model, where the almost linear increase of the interface velocity in the vicinity of melting temperature is defined by the growth of the thermodynamic driving force for the phase transformation, while the decrease in atomic mobility with further increase of the undercooling drives the velocity through the maximum and into a gradual decrease at lower temperatures. At the quantitative level, however, the diffusional model fails to describe the results of MD simulations in the whole range of temperatures with a single set of parameters for some of the model materials. The limited ability of the existing theoretical models to adequately describe the MD results is illustrated in the present work for two materials, chromium and silicon. It is also demonstrated that the MD results can be well described by the solution following from the hodograph equation, previously found from the kinetic phase-field model (kinetic PFM) in the sharp interface limit. The ability of the hodograph equation to describe the predictions of MD simulation in the whole range of temperatures is related to the introduction of slow (phase field) and fast (gradient flow) variables into the original kinetic PFM from which the hodograph equation is obtained. The slow phase-field variable is responsible for the description of data at small undercoolings and the fast gradient flow variable accounts for local non-equilibrium effects at high undercoolings. The introduction of these two types of variables makes the solution of the hodograph equation sufficiently flexible for a reliable description of all nonlinearities of the kinetic curves predicted in MD simulations of Cr and Si. This article is part of the theme issue ‘Transport phenomena in complex systems (part 1)’.

Science & Technology - Other Topics↗

DOE OSTI2019

One-step synthesis of 2,3-difluoronaphthalene by the gas-phase co-pyrolysis of styrene with chlorodifluoromethane

The gas-phase co-pyrolysis of styrene with CHClF{sub 2} in a flow reactor at 550–650 °C gives 2,3-difluoronaphthalene in two parallel reaction channels. The main channel includes decomposition of CHClF{sub 2} to difluorocarbene, whose subsequent cycloaddition to styrene affords 1,1-difluoro-2-phenylcyclopropane. This compound rearranges to 2-fluoroindene giving finally difluoronaphthalene upon the second difluorocarbene cycloaddition and subsequent aromatization of the resulting cycloadduct. The second reaction channel consists in aromatization of 1,1,2,2-tetrafluoro-3-phenylcyclobutane, which is formed by the [2+2]-cycloaddition of styrene to tetrafluoroethylene, a product of difluorocarbene dimerization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

The Development of Wormholes in Laboratory-Scale Fractures: Perspectives From Three-Dimensional Simulations

Here, we investigate the development of wormholes in laboratory–scale fractures using three–dimensional numerical simulations. Well–controlled initial conditions, involving a small perturbation near the inlet of an otherwise flat fracture aperture field, were used to make a systematic study of the effects of flow rate and reaction rate on the aperture evolution. We find at least two characteristic wormhole shapes, which can be grouped within a phase diagram in the space of Péclet and Damköhler numbers. We investigate how this phase diagram depends on fracture geometry, specifically the length ( L ) and width ( W ) in comparison to the initial aperture ( h 0 ). This information is used to determine an effective Damköhler number that leads to a Péclet and length–independent phase boundary between wormholes and uniform dissolution. We relate these observations to experimental studies of wormhole formation in dissolving fractures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Oxidation effects on spark plasma sintering of molybdenum nanopowders

Surface-oxidized molybdenum nanopowders are compacted by spark plasma sintering (SPS). The oxide impurity behavior is analyzed under various sintering temperatures. The densification mechanism of the nanopowders with a melted oxide phase is identified in situ by regression analysis of the experimental data on the temperature-dependent porosity change and on the SPS multistep pressure dilatometry. To increase the density of the compacted pellets, the nanopowders with the oxide phase are consolidated by SPS using the two in situ oxide removal methods: carbothermic reduction and particle surface cleaning by the electric current flow through the powders. Finally, the advantages and disadvantages of these methods in terms of the density, grain size, and mechanical properties of the final products are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Testing and Analysis of an Exergetically Efficient 4 K to 2 K Helium Heat Exchanger

Modern experimental nuclear physics programs that utilize advanced superconducting devices require refrigeration below the lambda temperature of helium (2.1768 K) and involve sub-atmospheric helium at some point in the process. They typically operate between 1.8 and 2.1 K (16 to 40 mbar) and can require refrigeration ranging from tens to thousands of watts. These processes are very energy intensive, requiring roughly 850 W/W even for large and well?designed refrigerators, though they can easily require much more. Adiabatic expansion of sub-cooled liquid helium to these sub-atmospheric pressures will result in a two-phase mixture with a large liquid to vapor density ratio. Since there are no practical expanders to handle this condition, a counter flow heat exchanger is used to cool the super-critical helium supply using the returning sub-atmospheric helium. Typically, the super-critical helium exiting this 4.5 K to 2-K counter flow heat exchanger is throttled across an expansion valve to a sub-atmospheric pressure. This is a substantial irreversibility, typically 13 percent of the enthalpy difference between the load supply and return. A significant process improvement is theoretically obtainable by handling the exergy loss across the expansion valve supplying the flow to the load in a simple but different manner. The exergy loss can be minimized by allowing the supply flow pressure to decrease to a sub-atmospheric pressure concurrent with heat exchange with the sub-atmospheric flow from the load. This dissertation work encompasses testing of a practical implementation using a Collin's type heat exchanger to investigate the overall performance, as well as, the optimum selections of independent process parameters and how this affects the heat exchanger size distribution. The thermodynamics of heat exchange with a significant pressure drop for a non-ideal fluid are investigated, in regards to an equivalent expansion efficiency pseudo-property, a practical process expansion efficiency equivalence and an overall 2-K system performance improvement expectation. Theoretically predicted optimum independent process parameters are compared to those measured.

Knudsen, Peter↗

DOE OSTI2021

Pore-scale simulation of drying in porous media using a hybrid lattice Boltzmann: pore network model

In this work, a hybrid method coupling a pseudo-potential lattice Boltzmann model (LBM) and a pore network model (PNM) to simulate drying in porous media is proposed. Based on the watershed method, the porous medium is firstly decomposed into pore regions. According to the liquid–vapor phase distribution at a given time, the pore regions are further divided into four pore types, namely two-phase pores where a liquid–vapor interface exists, buffer pores next to the two-phase pores, single-liquid and single-vapor phase pores. The pseudo-potential LBM is used in the two-phase and buffer pores to simulate liquid drying and track the movement of the interfaces, while the single-phase PNM simulations are conducted in the buffer and single-phase pores to simulate vapor or liquid flow. LBM and PNM are coupled in the buffer pores through exchange of boundary information. The hybrid method is applied to simulate liquid drying in a porous medium. The whole-domain LBM simulation is considered as the reference solution to validate the hybrid method. Liquid saturation variation during the drying process and detailed phase and pressure distributions obtained by the two methods match quite well, demonstrating the accuracy of the hybrid method. For the specific case studied, the hybrid method saves more than 60% computational time compared to the whole-domain LBM simulation. In addition, the speedup of the hybrid method becomes more significant for a larger computational domain. In summary, the hybrid method developed in this work combines the accuracy of LBM and the efficiency of PNM to simulate drying in porous media at pore scale and can lead to significant reduction of computation time, thus allowing the pore-scale consideration of drying in larger porous systems.

36 MATERIALS SCIENCE↗

DOE OSTI2015

The triple decomposition of a fluctuating velocity field in a multiscale flow

A new method for the triple decomposition of a multiscale flow, which is based on the novel optimal mode decomposition (OMD) technique, is presented. OMD provides low order linear dynamics, which fits a given data set in an optimal way and is used to distinguish between a coherent (periodic) part of a flow and a stochastic fluctuation. The method needs no external phase indication since this information, separate for coherent structures associated with each length scale introduced into the flow, appears as the output. The proposed technique is compared against two traditional methods of the triple decomposition, i.e., bin averaging and proper orthogonal decomposition. This is done with particle image velocimetry data documenting the near wake of a multiscale bar array. It is shown that both traditional methods are unable to provide a reliable estimation for the coherent fluctuation while the proposed technique performs very well. The crucial result is that the coherence peaks are not observed within the spectral properties of the stochastic fluctuation derived with the proposed method; however, these properties remain unaltered at the residual frequencies. This proves the method’s capability of making a distinction between both types of fluctuations. The sensitivity to some prescribed parameters is checked revealing the technique’s robustness. Additionally, an example of the method application for analysis of a multiscale flow is given, i.e., the phase conditioned transverse integral length is investigated in the near wake region of the multiscale object array.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Debris-induced consequences on turbulence and vorticity in solar photovoltaic module-generated array wakes

Particle-laden flows in solar photovoltaic (PV) systems are inevitable, where wind-swept debris in open environments are carried by high winds and turbulence, coating panel surfaces or damaging structures. Particle deposition, or soiling, is a well-known issue for large-scale plants which rely on uninhibited solar rays for optimal production. But understanding the mechanisms leading to soiling requires a physical and fluid dynamics-centered focus, since turbulence dominates PV panel wakes and is also known to alter particle concentration and trajectories. This study presents an experimental campaign toward consequences of particle-laden flow between two model PV panels using time-resolved particle image velocimetry. The model array was subjected to varied particle volume fractions, including a tracer particle case and a water droplet case. Characterization of mean velocity, turbulence statistics, and mean kinetic energy within the single phase and, separately, particle phase flows showed modified features due to particle inertia. Images captured at a frequency of 1 kHz in the near wake of the upstream panel allow for a first experimental look at vorticity and convective velocity of vortex structures for single-phase and particle-phase flows which are crucial to debris transport and soiling in PV environments.

Energy & Fuels↗

DOE OSTI2017

Effect of flow-field structure on discharging and charging behavior of hydrogen/bromine redox flow batteries

Designing and optimizing the flow-field structure for the liquid phase Br 2 /HBr electrolyte solution of H 2 /Br 2 redox flow batteries (RFBs) is important for improving cell performance. In this study, two electrolyte flow modes, i.e. the flow-by and flow-through modes, are simulated by using a three-dimensional H 2 /Br 2 RFB model. The model is first applied to real-scale H 2 /Br 2 cell geometries and then validated against the experimental polarization curves acquired using the two different flow modes. The model predictions compare well with the experimental data and further highlight the advantages of using the flow-through mode relative to the flow-by mode. Detailed multi-dimensional contours of the electrolyte flow velocity and key species distributions reveal that more uniform diffusion and stronger convective transport are achieved by using the flow-through mode, which alleviates the ohmic loss associated with charge transport in the Br 2 electrode.

25 ENERGY STORAGE↗

DOE OSTI2016

LEPTON ACCELERATION IN THE VICINITY OF THE EVENT HORIZON: HIGH-ENERGY AND VERY-HIGH-ENERGY EMISSIONS FROM ROTATING BLACK HOLES WITH VARIOUS MASSES

We investigate the electrostatic acceleration of electrons and positrons in the vicinity of the event horizon, applying the pulsar outer-gap model to black hole (BH) magnetospheres. During a low accretion phase, the radiatively inefficient accretion flow (RIAF) cannot emit enough MeV photons that are needed to sustain the force-free magnetosphere via two-photon collisions. In such a charge-starved region (or a gap), an electric field arises along the magnetic field lines to accelerate electrons and positrons into ultra-relativistic energies. These relativistic leptons emit copious gamma rays via curvature and inverse-Compton (IC) processes. Some of such gamma rays collide with the submillimeter-IR photons emitted from the RIAF to materialize as pairs, which polarize to partially screen the original acceleration electric field. It is found that the gap gamma-ray luminosity increases with decreasing accretion rate. However, if the accretion rate decreases too much, the diminished RIAF soft photon field can no longer sustain a stationary pair production within the gap. As long as a stationary gap is formed, the magnetosphere becomes force-free outside the gap by the cascaded pairs, irrespective of the BH mass. If a nearby stellar-mass BH is in quiescence, or if a galactic intermediate-mass BH is in a very low accretion state, its curvature and IC emissions are found to be detectable with Fermi /LAT and imaging atmospheric Cherenkov telescopes (IACT). If a low-luminosity active galactic nucleus is located within about 30 Mpc, the IC emission from its supermassive BH is marginally detectable with IACT.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Continued results from a field campaign of wake steering applied at a commercial wind farm – Part 2

This paper presents the results of a field campaign investigating the performance of wake steering applied at a section of a commercial wind farm. It is the second phase of the study for which the first phase was reported in Fleming et al. (2019). The authors implemented wake steering on two turbine pairs, and compared results with the latest FLORIS (FLOw Redirection and Induction in Steady State) model of wake steering, showing good agreement in overall energy increase. Further, although not the original intention of the study, we also used the results to detect the secondary steering phenomenon. Results show an overall reduction in wake losses of approximately 6.6 % for the regions of operation, which corresponds to achieving roughly half of the static optimal result.

17 WIND ENERGY↗

DOE OSTI2019

System and method for production of ultra-pure hydrogen from biomass

The disclosure provides a system and method for synthesizing ultra-pure hydrogen from biomass waste. The present invention comprises a gasifier, an oils and tars filter, a steam generator, a water gas shift reactor ("WGS"), a heat-exchange two-phase water separator, a scrubber, a hydrogen separator, and fluid conduits in fluid communication with the various system components, which together convert hydrocarbon-based biomass, e.g., woodchips, into ultra-pure hydrogen gas. Fluid conduits connect the gasifier and the steam generator, separately, to the WGS, the WGS to the two-phase separator, the two-phase separator to the scrubber, and the scrubber to the hydrogen separator, which further comprises an outlet port through which hydrogen gas may flow free of carbon monoxide. The hydrogen may flow to a device that utilizes hydrogen to generate energy, such as a hydrogen fuel cell or to an internal combustion engine.

Tawfik, Hazem↗

DOE OSTI2022

Evaluation of Fish-Related Properties of Kaplan Turbines at the Design Phase: Simulation-based outcomes vs. Experimental Data

The development of turbine technology faces growing demands to maximize the survival of migratory fish passing through turbine flows. In this context, two strategies have emerged for quantifying hazardous hydraulic conditions: computer-based evaluations at design stage and recordings with autonomous sensors deployed in prototypes. The former is a desktop evaluation with many modelling assumptions (idealization) and the latter is a field technique that introduces various unknown and uncontrollable factors (uncertainty.) The present work introduces and implements a third method based on test rig measurements and the corresponding computer-based predictions of conditions that negatively affect fish survivability. The experimental work was conducted in a five-bladed Kaplan turbine model in which miniaturized autonomous sensors (SF Mini, developed at the Pacific Northwest National Laboratory, U.S.) measured fish-relevant hydraulic features. The modelling work involved flow simulations according to industry practices and the representation of fish trajectories through the simulated flow conditions. We compared both the experimental measurements and CFD outcomes and discussed the challenges and advantages of the modelling strategies, as well as the benefits for turbine engineers in need of incorporating effective design concepts to mitigate fish mortality through turbines.

Romero-Gomez, Pedro↗