Discrete element modeling of a particle heater for energy storage systems
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Schirck, Jason↗
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Results for “surface roughness”
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Quantification of Off-Channel Inundated Habitat for Pacific Chinook Salmon ( Oncorhynchus tshawytscha ) along the Sacramento River, California, Using Remote Sensing Imagery
Off-channel areas are one of the most impacted aquatic habitats by humans globally, as extensive agricultural and urban development has limited them to roughly 10% of historical extent. This is also true for California’s Sacramento River Valley, where historically frequent widespread inundation has been reduced to a few off-channel water bodies along the mid-Sacramento River. This remaining shallow-water habitat provides crucial ecological benefits to multiple avian and fish species, but especially to floodplain-adapted species such as Chinook salmon (Oncorhynchus tshawytscha). Characterizing spatiotemporal off-channel dynamics, including inundation extent and residence time, is fundamental to better understanding the intrinsic value of such habitats and their potential to support recovery actions. Remote sensing techniques have been increasingly used to map surface water at regional and local scales, with improved resolutions. As such, this study maps off-channel inundation areas and describes their temporal dynamics by analyzing pixel-based time- series of multiple water indices, modified Normalized Difference Water Index (mNDWI) and the Automated Water Extraction Index (AWEI), generated from LandSat-8 and Sentinel-2 data between 2013–2021. Quantified off-channel area was similar with each water index and method used, but improved performance was associated with Sentinel-2 products and AWEI index to identify wetted areas under lower mainstem discharges. Results indicate an uneven distribution of off-channel habitat in the study area, with limited inundated areas in upstream reaches (<16% of total off-channel area for greater flows). In addition, much less habitat exists for flows under 400 m 3 /s, an important migration cue for endangered winter-run Chinook salmon, limiting juvenile access to areas with enhanced rearing conditions. Off-channel habitat residence times averaged between 7 and 16 days, primarily defined by the rate of receding flows, with rapid flow recession providing marginal off-channel habitat. This study shows reasonable performance of moderate resolution LandSat-8 and Sentinel-2 remote sensing imagery to characterize shallow-water inundated habitat in higher-order rivers, and as a method to inform restoration and native fish recovery efforts.
54 ENVIRONMENTAL SCIENCES↗
A linked-scale coupled model of mass erosion and redistribution in plasma-exposed micro-foam surfaces
Surface evolution due to exposure to harsh environments is of importance in many scientific and technological applications. In plasma-exposed materials, the surface receives charged particles from the plasma, leading to a series of processes that drive the system far from equilibrium and may lead to the severe deterioration of the surface properties. Although surface morphological changes are driven by atomic collisions taking place over picoseconds and nanometers, these processes result in mass loss and redistribution of matter over much larger length and time scales. This necessitates a multi-scale approach capable of capturing the range of processes linking primary atomic collision events with engineering-level surface geometry changes. In this paper, we develop a computational model to simulate the morphological evolution and effective erosion rate of micro-architected tungsten foams during low-energy plasma ion bombardment. Furthermore, the model acts on several length scales, with the energy and angular dependence of the sputtering yield of flat tungsten surfaces determined using the SRIM code based on the binary collision approximation. This information is introduced into a low-fluence, short-term Monte Carlo raytracing model, and further into a high-fluence, long-term particle transport model. In the latter, material particles representing billions of atoms are described in a digitized 3-D representation of the foam structure from X-ray tomography data, and are sputtered off and redeposited using the atomistic information. We show that the redeposition of sputtered atoms leads to partial self-healing in the bottom layers with a sharp reduction in the sputtering coefficient of low density foams, roughly 25% of the solid W value. This is in qualitative agreement with recent experiments on low porosity W structures. At high fluence, the foam structure degrades considerably as there are fewer ligaments available to recapture sputtered atoms and, consequently, the sputtering rate increases again.
36 MATERIALS SCIENCE↗
Simulations of the Large Surface Explosion Coupling Experiment (LSECE)
The Large Surface Explosion Coupling Experiment (LSECE) project will include two surface energetic events (chemical explosions) conducted as close as possible to ground zero (GZ) of the Source Physics Experiment (SPE) Phase II Dry Alluvium (DAG) site in Yucca Flat at the Nevada National Security Site (NNSS). Seismic and acoustic data from these events will complement DAG buried source data and improve interpretation of speed-of-sound signals from explosions for national security programs. A satellite image of the region near GZ along with some of the recording stations that we will use for the far- eld simulation is shown in Figure 1. The working design of the HE package is shown in the Figure 2 and is roughly a cube of C-4 bricks.
58 GEOSCIENCES↗
Characterization of runaway electron impact on instrumented sacrificial limiters on DIII-D
Instrumented sacrificial limiter heads, both domed (proud) and flat (flush) are used in DIII-D runaway electron (RE) wall strikes to study the wall impact dynamics with high spatial and time resolution. The approximate structure of the RE wetted area and heating depth on the domed limiter heads were predicted qualitatively using orbit-tracking simulations, although a strong left–right asymmetry (about the magnetic field direction) was not captured well by the simulations. It is hypothesized that this difference is perhaps due to the local 3D magnetic field perturbation of the dome limiter head. The average kinetic energy K and pitch angle θ of REs striking the limiter head were estimated from the spatial distribution of local HXR emission and were estimated to be roughly K ≈ 4 MeV and θ ≈ 0.2 rad. These values are roughly consistent with in-plasma values estimated before the loss event, indicating that RE kinetic energy and pitch angle are not drastically altered when transporting to the wall. Large shot–shot variations (1–10 kJ) in energy deposition into the limiter head were observed and were explained by shot–shot variations in locked magneto-hydrodynamics mode toroidal phase. For the largest deposited energies (10 kJ), graphite material failure and explosive dust release was observed, and the depth of material failure at higher energy deposition was successfully reproduced using modelling of volumetric energy deposition and brittle failure. The presence of energetic (keV) level ion impact during the RE wall strike was confirmed by three different surface analysis techniques. The ratio of energetic ion to RE flux appears to be larger on flat surfaces within the RE wetted area, although the energetic ion flux and total energy flux due to energetic ions have not yet been quantified.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Organic Iodide Sorption from Dilute Gas Streams
Reprocessing used nuclear fuel releases volatile radionuclides, including 129 iodine (I), into the off-gas of a processing plant. Volatile radioiodine could be present in several forms, depending on the chemistry of the process used and the off-gas stream. Inorganic I 2 is expected to be the predominant I species in the dissolver off-gas (DOG), with minor organic iodides present. The bulk of the I is expected to volatilize into the DOG in parts-per-million-level (ppm) concentrations. In contrast, in the vessel off-gas (VOG), most of the volatile I is expected to be found as organic iodides, such as CH 3 I, C 4 H 9 I, and C 12 H 25 I. These species are expected to be present in parts-per-billion-level (ppb) concentrations but require abatement, even at low expected concentrations, to meet regulatory emissions limits in the United States. Historically, studies of I abatement by Ag-functionalized sorbents have focused on inorganic I in the DOG, but in the last few years, more research attention has been given to organic iodides, especially longer chain species, such as C 4 H 9 I, and C 12 H 25 I. This report has three main goals: (1) to present new data generated at Oak Ridge National Laboratory (ORNL) in FY21 on the sorption behavior of organic iodides on AgZ, (2) to summarize and synthesize organic iodide data produced by ORNL and Idaho National Laboratory (INL) over the last 4 years to answer questions on organic iodides behavior outlined in the 2018 joint test plan (Jubin et al. 2018), and (3) to propose a VOG abatement system design that can provide the capture efficiencies required to meet I emission limits. The 2021 ORNL experimental campaign tested the effects of organic iodide speciation and concentration in the off-gas, superficial velocity of the off-gas, and effects of aging on AgZ sorbent capacity. These studies found that the sorption rate of organic iodides by AgZ depends on the hydrocarbon chain length and the concentration in the off-gas. Higher molecular weight organic iodides adsorb to AgZ more slowly than I. At a concentration of 50 ppm concentration in the off-gas, CH 3 I loads 8% slower, C 4 H 9 I loads 20% slower, and C 12 H 25 I loads 40% slower than I. The lowest concentration loading rates calculated were in 5 ppm organic iodide gas streams in which AgZ gained on average 0.14 mg I/g sorbent/hour in the bench scale test system. Thus, longer sorbent beds might be needed to accommodate slower loading rates onto AgZ in lower concentration gas streams. Although sorption rate varies as a function of hydrocarbon chain length, the saturation concentration of the sorbent for these I-bearing species does not vary. Aging AgZ in a humid air stream for 9 months drops the overall sorbent capacity by ~35% for CH 3 I, ~50% for C 4 H 9 I, and ~40% for C 12 H 25 I. This results in a saturation capacity between 35 and 70 mg I/g sorbent for the aged AgZ. In conjunction with recent data produced by INL, these data are used to estimate the mass transfer zone (MTZ) and decontamination factor (DF) for sorbent beds of AgZ. Sorption tests performed with iodide gas concentrations of about 1 ppm and higher at a superficial gas velocity of 10 m/min, indicate that MTZ depths for these conditions tend to range between about 8-20 cm. Tests performed at lower concentrations between 50-90 ppb and at gas superficial velocities of 1, 10, and 20 m/min indicate that the MTZ depth increases with increasing superficial gas velocity. The 20 m/min test indicates that the MTZ for those conditions was at least 22 cm, and doubling the superficial gas velocity from 10 to 20 m/min could roughly double or triple the MTZ depth. Doubling and tripling the bounding MTZ depth of 20 cm for the body of MTZ estimates made at with 10 m/min superficial velocity would extend the MTZ for a superficial velocity of 20 m/min to 40-60 cm. This bounding limit applies to all of the organic iodides that have been tested. These results also indicate that the sorption rate-limiting step is not sensitive to the superficial gas velocity; otherwise the MTZ depth would not have increased approximately in proportion to the increase in the gas superficial velocity. This further suggests that the rate limiting step is not associated with mass transfer of the sorbate to the sorbent surface, or mass transfer of the reaction byproducts from the sorbent surface, but is associated with sorption or chemical reactions on the sorbent surface or in sorbent pores. Deep bed testing at INL has established DFs of >2,000 for I, CH 3 I, and C 4 H 9 I under a range of conditions (Soelberg et al. 2021, Bruffey et al. 2019). DF does not seem to be affected by the concentration of the organic iodide in the gas stream over the range of 1 to 50 ppm. Thus, if the MTZ is accommodated in sorbent bed design for the DOG and VOG, then regulatory DFs will be met. To meet the third objective outlined in this report, these experimental data were used to update an engineering evaluation of the VOG first completed in 2016. The updated VOG design can be found in an accompanying document (Welty et al., 2021; INL- LTD-21-64587). This report finds that the VOG will decrease in both size and complexity, relative to previous designs, and will still meet regulatory requirements for all iodine forms.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
gC1qR/C1qBP/HABP-1: Structural Analysis of the Trimeric Core Region, Interactions With a Novel Panel of Monoclonal Antibodies, and Their Influence on Binding to FXII
The protein gC1qR/C1qBP/HABP-1 plays an essential role in mitochondrial biogenesis, but becomes localized at the cellular surface in numerous pathophysiological states. When this occurs on endothelial cells, surface-exposed gC1qR activates the classical pathway of complement. It also promotes assembly of a multi-protein complex comprised of coagulation factor XII (FXII), pre-kallikrein (PK), and high-molecular weight kininogen (HMWK) that activates the contact system and the kinin-generating system. Since surface-exposed gC1qR triggers intravascular inflammatory pathways, there is interest in identifying molecules that block gC1qR function. Here we further that objective by reporting the outcome of a structure/function investigation of gC1qR, its interactions with FXII, and the impact of a panel of monoclonal anti-gC1qR antibodies on FXII binding to gC1qR. Although deletion mutants have been used extensively to assess gC1qR function, none of these proteins have been characterized structurally. To that end, we determined a 2.2 Å resolution crystal structure of a gC1qR mutant lacking both of its acidic loops, but which retained nanomolar-affinity binding to FXII and FXIIa. This structure revealed that the trimeric gC1qR assembly was maintained despite loss of roughly thirty residues. Characterization of a novel panel of anti-gC1qR monoclonal antibodies identified several with biochemical properties distinct from previously described antibodies, as well as one which bound to the first acidic loop of gC1qR. Intriguingly, we found that each of these antibodies could partly inhibit binding of FXII and FXIIa to gC1qR. Based on these results and previously published studies, we offer new perspectives for developing gC1qR inhibitors.
60 APPLIED LIFE SCIENCES↗
Evaluating steam oxidation kinetics of environmental barrier coatings
Environmental barrier coatings (EBCs) are a commercially proven means of protecting SiC-based materials in gas turbine environments. However, there are little specific data in the literature on the impact of coatings like Yb 2 Si 2 O 7 on preventing accelerated SiO 2 growth in the presence of H 2 O. Quantification of reduced rates are necessary for evaluating and comparing EBC effectiveness and incorporation of silica growth rates into future EBC lifetime models. In this study, baseline kinetics of silica formation on bare Si and chemically vapor deposited (CVD) SiC in the 1250–1425 °C range were obtained via 100 h isothermal exposures in dry air and steam environments utilizing a SiC reaction tube to mitigate specimen volatility. An Arrhenius plot of the resulting rates was constructed, representing baseline minimum and maximum rates for Si and SiC oxidation at ambient pressure. Various EBC systems on CVD SiC substrates including air plasma sprayed (APS) EBCs with and without a Si bond coating and with surface roughening to enhance Yb 2 Si 2 O 7 adhesion were subjected to 1-h furnace cycle testing in air with 90vol%H 2 O at 1250–1350°C for up to 500 cycles. After exposure, silica formation rates were measured and compared to the baseline rates to assess EBC effectiveness, where EBC effectiveness is gauged as the propensity to reduce underlying rates of silica formation. With a Si bond coating, a ~180 µm Yb 2 Si 2 O 7 (YbDS) top coating reduced rates over the entire 1250°-1350°C range. Without a Si bond coating, ~60 µm (YbDS) coatings deposited directly onto CVD SiC exhibited poor adhesion, and had to be deposited onto substrates with enhanced roughness at 1350°C. Finally, while exhibiting good adhesion at 1350°C, overall the single layer YbDS coating exhibited a decreasing effectiveness from 1250° to 1350°C.
36 MATERIALS SCIENCE↗
Grid-to-rod fretting wear study of SiC/SiC composite accident-tolerant fuel claddings using an autoclave fretting bench test
Grid-to-rod-fretting (GTRF) in pressurized water reactors (PWRs) is known to cause wear and surface damage on the fuel claddings, potentially leading to radioactive leakage. One of the accident-tolerant fuel (ATF) concepts is to use advanced cladding materials that could withstand higher temperatures. Here, we investigated the wear behavior of candidate silicon carbide (SiC)-based composite claddings with different levels of surface finish in fretting against a commercial ZIRLO alloy grid using a unique bench-scale autoclave GTRF rig. The experiments mimicked the environment in an industrial full-assembly PWR simulator. Fretting tests were conducted with a realistic load (~0.5 N) in deionized water under a pressure of 20–23 bar at 204 °C for 100 h. While the SiC/SiC composite claddings showed significantly higher wear resistance than the commercial ZIRLO alloy cladding as expected, the smoother versions experienced surprisingly higher wear than the much softer counterface, ZIRLO grid. The wear mechanism of the SiC/SiC cladding was attributed to the SiC wear debris that was trapped at the fretting interface causing both 3-body and 2-body (embedded into the grid surface) abrasion of the cladding. Rougher SiC/SiC claddings had less material loss but caused more wear on the ZIRLO grid. Finally, pre-oxidized ZIRLO grid showed better compatibility with the SiC/SiC cladding to protect both the cladding and grid as a result of reduced wear debris trapping.
36 MATERIALS SCIENCE↗
Structural and stellar-population properties versus bulge types in Sloan Digital Sky Survey central galaxies
ABSTRACT This paper studies pseudo-bulges (P-bulges) and classical bulges (C-bulges) in Sloan Digital Sky Survey (SDSS) central galaxies using the new bulge indicator ΔΣ1, which measures relative central stellar-mass surface density within 1 kpc. We compare ΔΣ1 to the established bulge-type indicator Δ〈μe〉 from Gadotti (2009) and show that classifying by ΔΣ1 agrees well with Δ〈μe〉. ΔΣ1 requires no bulge–disc decomposition and can be measured on SDSS images out to z = 0.07. Bulge types using it are mapped on to 20 different structural and stellar-population properties for 12 000 SDSS central galaxies with masses 10.0 < log M*/M⊙ < 10.4. New trends emerge from this large sample. Structural parameters show fairly linear log–log relations versus ΔΣ1 and Δ〈μe〉 with only moderate scatter, while stellar-population parameters show a highly non-linear ‘elbow’ in which specific star formation rate remains roughly flat with increasing central density and then falls rapidly at the elbow, where galaxies begin to quench. P-bulges occupy the low-density end of the horizontal arm of the elbow and are universally star forming, while C-bulges occupy the elbow and the vertical branch and exhibit a wide range of star formation rates at a fixed density. The non-linear relation between central density and star formation rate has been seen before, but this mapping on to bulge class is new. The wide range of star formation rates in C-bulges helps to explain why bulge classifications using different parameters have sometimes disagreed in the past. The elbow-shaped relation between density and stellar indices suggests that central structure and stellar populations evolve at different rates as galaxies begin to quench.
Luo, Yifei↗
Mitigating the Effects of Au-Al Intermetallic Compounds Due to High-Temperature Processing of Surface-Electrode Ion Traps
Stringent physical requirements need to be met for the high-performing surface-electrode ion traps used in quantum computing and timekeeping. In particular, these traps must survive a high-temperature environment for vacuum chamber preparation and support high RF voltage on closely spaced electrodes. Due to the use of gold wire bonds on aluminum pads, intermetallic growth can lead to wire bond failure via breakage or high resistance, limiting the lifetime of a trap assembly to a single multiday bake at 200 ° C. Using traditional thick metal stacks to prevent intermetallic growth, however, can result in trap failure due to RF breakdown events. Through high-temperature experiments, we conclude that an ideal metal stack for ion traps is Ti/Pt/Au (20/100/250 nm), which allows for a cumulative bakeable time of roughly 86 days without compromising the trap voltage performance. This increase in the bakeable lifetime of ion traps will remove the need to discard otherwise functional ion traps when vacuum hardware is upgraded, which will greatly benefit ion trap experiments.
Haltli, Raymond A.↗
Effects of Size and Shape on the Tolerances for Misalignment and Probabilities for Successful Oriented Attachment of Nanoparticles
Oriented attachment (OA) of nanoparticles is an important pathway of crystal growth, but tools for quantitatively modeling OA are lacking. Here we present several simple models that relate the probability of achieving OA to basic geometric parameters such as particle size, shape, and lattice periodicity. A Moiré-domain model is applied to understand twist-misorientations between parallel surfaces, and it predicts that the range of twist angles yielding perfect OA is inversely related to the width of the contact area. This is confirmed and further developed using a surface functional model, which predicts how crystallographic registration forces drive the emergence of complex orientational energy landscapes. The energy landscapes are predicted to possess local minima that can trap particles in imperfect alignments, and these local minima become deeper and more numerous as the contact area increases, making OA more challenging for large particles. Further, a second set of models is presented to understand the sequence of events by which two crystallographic faces become co-planer after collision. We use a ‘central force approximation’ to quantitatively predict the odds of attaining coalignment between various faces when particles collide with random misalignments, and we show that in the absence of biasing forces, the probability of attaining alignment on a given face is roughly proportional to its solid angle as viewed from the center of the particle. The model predicts that OA is most favorable between well-faceted particles and becomes exceedingly unlikely for large spherical particles that express many microfacets.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations
The high computational scaling with the basis set size and the number of correlated electrons is a bottleneck limiting applications of coupled cluster algorithms, in particular for calculations based on two- or four-component relativistic Hamiltonians, which often employ uncontracted basis sets. This problem may be alleviated by replacing canonical Hartree–Fock virtual orbitals by natural orbitals (NOs). Here, in this paper, we describe the implementation of a module for generating NOs for correlated wavefunctions and, in particular, second order Møller–Plesset perturbation frozen natural orbitals (MP2FNOs) as a component of our novel implementation of relativistic coupled cluster theory for massively parallel architectures [Pototschnig et al. J. Chem. Theory Comput. 17, 5509, (2021)]. Our implementation can manipulate complex or quaternion density matrices, thus allowing for the generation of both Kramers-restricted and Kramers-unrestricted MP2FNOs. Furthermore, NOs are re-expressed in the parent atomic orbital (AO) basis, allowing for generating coupled cluster singles and doubles NOs in the AO basis for further analysis. By investigating the truncation errors of MP2FNOs for both the correlation energy and molecular properties—electric field gradients at the nuclei, electric dipole and quadrupole moments for hydrogen halides HX (X = F–Ts), and parity-violating energy differences for H 2 Z 2 (Z = O–Se)—we find MP2FNOs accelerate the convergence of the correlation energy in a roughly uniform manner across the Periodic Table. It is possible to obtain reliable estimates for both energies and the molecular properties considered with virtual molecular orbital spaces truncated to about half the size of the full spaces.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Observation of breakdown wave mechanism in avalanche ionization produced atmospheric plasma generated by a picosecond CO 2 laser
Understanding the formation and long-timescale evolution of atmospheric plasmas produced by ultrashort, long-wavelength infrared (LWIR) pulses is an important but partially understood problem. Of particular interest are plasmas produced in air with a peak laser intensity ~10 12 W/cm 2 , the so-called clamping intensity observed in LWIR atmospheric guiding experiments where tunneling and multi-photon ionization operative at near-IR or shorter wavelengths are inoperative. We find that avalanche breakdown on the surface of aerosol (dust) particles can act to seed the breakdown of air observed above the 200 GW/cm 2 threshold when a train of 3 ps 10.6 μm laser pulses separated by 18 ps is used. The breakdown first appears at the best focus but propagates backward toward the focusing optic as the plasma density approaches critical density and makes forward propagation impossible. The velocity of the backward propagating breakdown can be as high as 10 9 cm/s, an order of magnitude greater than measured with ns pulse-produced breakdown, and can be explained rather well by the so-called breakdown wave mechanism. Transverse plasma expansion with a similar velocity is assisted by UV photoionization and is observed as a secondary longitudinal breakdown mechanism in roughly 10% of the shots. When a cm-size, TW power beam is propagated, interception of aerosol particles is guaranteed and several (40 cm -3 ) breakdown sites appear, each initially producing a near-critical density plasma. On a 10 ns–1 μs timescale, shockwaves from each site expand radially and coalesce to produce a large hot gas channel. The radial velocity of the expansion agrees well with the prediction of the blast wave theory developed for ultrafast atmospheric detonations.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Relating Hydro–Mechanical and Elastodynamic Properties of Dynamically Stressed Tensile–Fractured Rock in Relation to Applied Normal Stress, Fracture Aperture, and Contact Area
We exploit nonlinear elastodynamic properties of fractured rock to probe the micro-scale mechanics of fractures and understand the relation between fluid transport and fracture aperture under dynamic stressing. Experiments were conducted on rough, tensile-fractured Westerly granite subject to triaxial stresses. We measure fracture permeability for steady-state fluid flow with deionized water. Pore pressure oscillations are applied at amplitudes ranging from 0.2 to 1 MPa at 1 Hz frequency. During dynamic stressing we transmit ultrasonic signals through the fracture using an array of piezoelectric transducers (PZTs) to monitor evolution of interface properties. We examine the influence of fracture aperture and contact area by conducting measurements at effective normal stresses of 10–20 MPa. Additionally, the evolution of contact area with stress is characterized using pressure sensitive film. These experiments are conducted separately with the same fracture and map contact area at stresses from 9 to 21 MPa. The measurements are a proxy for “true” contact area for the fracture surface and we relate them to elastic properties using the calculated PZT sensor footprints via numerical modeling of Fresnel zones. We compare the elastodynamic response of the fracture using the stress-induced changes in ultrasonic wave velocities for transmitter-receiver pairs to image spatial variations in contact properties. We show that nonlinear elasticity and permeability enhancement decrease with increasing normal stress. Additionally, post-oscillation wave velocity and permeability exhibit quick recoveries toward pre-oscillation values. Estimates of fracture contact area (global and local) demonstrate that the elastodynamic and permeability responses are dominated by fracture topology.
58 GEOSCIENCES↗
A review of fluids under nanoconfinement: Reactivity, geomechanics, phase transitions, and flow
Due to its many industrial applications, the physics associated with the nanoconfinement of fluids has garnered great attention from the scientific community in roughly the last fifteen years. One pioneer of that research has been the Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials (MUSE) Energy Frontier Research Center, which produced more than 50 journal articles from 2018 to 2023. We structure the findings of MUSE into four categories and contextualize the work with the broader literature. Here, the four categories are (1) the dependence of chemical reactions on the degree of confinement, which given the lower freedom of motion of molecules yet improved availability of reaction sites generally lead to enhancement from bulk reactions; (2) the mechanical properties of the porous matrix, which are dependent on the heterogeneity of the system in terms of both composition and structure; (3) the phase transitions under nanoconfinement, which are influenced by the pore size and morphology, surface chemistry, and substrate composition; and (4) the physical controls of slip flow, which demonstrate the importance of several factors, such as wettability. These aspects of nanoconfinement are becoming clearer, but there are other elements such as mathematical theory that are still being developed.
58 GEOSCIENCES↗
Hysteresis-free high mobility graphene encapsulated in tungsten disulfide
High mobility is a crucial requirement for a large variety of electronic device applications. The state of the art for high-quality graphene devices is based on heterostructures made with graphene encapsulated in >40 nm-thick flakes of hexagonal boron nitride (hBN). Unfortunately, scaling up multilayer hBN while precisely controlling the number of layers remains an outstanding challenge, resulting in a rough material unable to enhance the mobility of graphene. This leads to the pursuit of alternative, scalable materials, which can be used as substrates and encapsulants for graphene. Tungsten disulfide (WS2) is a transition metal dichalcogenide, which was grown in large (∼mm-size) multi-layers by chemical vapor deposition. However, the resistance vs gate voltage characteristics when gating graphene through WS2 exhibit largely hysteretic shifts of the charge neutrality point on the order of Δn∼ 3 × 1011 cm−2, hindering the use of WS2 as a reliable encapsulant. The hysteresis originates due to the charge traps from sulfur vacancies present in WS2. In this work, we report the use of WS2 as a substrate and overcome the hysteresis issues by chemically treating WS2 with a super-acid, which passivates these vacancies and strips the surface from contaminants. The hysteresis is significantly reduced by about two orders of magnitude, down to values as low as Δn∼ 2 × 109 cm−2, while the room-temperature mobility of WS2-encapsulated graphene is as high as ∼62 × 103 cm2 V−1 s−1 at a carrier density of n ∼ 1 ×1012 cm−2. Our results promote WS2 as a valid alternative to hBN as an encapsulant for high-performance graphene devices.
Physics↗
Continuum Correlations from CFD-DEM Modeling of Conduction Heat Transfer in Granular Flows
Heat transfer between a surface and flowing particles is analyzed to improve the accuracy of continuum models for wall-to-bed heat transfer in a fluidized bed. Discrete element modeling (DEM) is used to model a fluidized bed heat exchanger where heat enters the system through a heated wall. The DEM heat transfer predictions are validated against published experimental work (Brewster et al., 2024) with less than 15% error. In previous work by Morris et al. (2015), a continuum model was developed using data from high-fidelity DEM simulations of chute flows. In the current study, the continuum model is extended and validated for fluidized beds. The sensitivity of the continuum heat transfer model parameters, which was not quantified in previous studies, is also investigated. It is observed that for a given particle with specific properties, e.g. the particle size, roughness, and conduction lens radius, the continuum correlation developed for heat transfer from a heated boundary to the particle bed depends mainly on the solid fraction or porosity of the particle bed for a given fluid. The new continuum heat transfer model is then validated over a wide range of superficial velocities via comparisons to both discrete element and experimental data. It is shown that this correlation is valid for a large range of particle flow conditions from chute flows to fluidized beds with less than 10% error as compared to DEM predictions.
14 SOLAR ENERGY↗