Multilayer coating with a superhydrophobic porous top layer for carbon steel corrosion protection
MS&T22, Pittsburgh, PA, October 9-12, 2022
Xiang, Fangming↗
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Enabling DER Participation in Frequency Regulation Markets
Distributed energy resources (DERs) are playing an increasing role in ancillary services for the bulk grid, particularly in frequency regulation. In this article, we propose a framework for collections of DERs, combined to form microgrids and controlled by aggregators, to participate in frequency regulation markets. Our approach covers both the identification of bids for the market clearing stage and the mechanisms for the real-time allocation of the regulation signal. The proposed framework is hierarchical, consisting of a top layer and a bottom layer. The top layer consists of the aggregators communicating in a distributed fashion to optimally disaggregate the regulation signal requested by the system operator. The bottom layer consists of the DERs inside each microgrid whose power levels are adjusted so that the tie line power matches the output of the corresponding aggregator in the top layer. The coordination at the top layer requires the knowledge of cost functions, ramp rates, and capacity bounds of the aggregators. We develop meaningful abstractions for these quantities respecting the power flow constraints and taking into account the load uncertainties and propose a provably correct distributed algorithm for optimal disaggregation of regulation signals among the microgrids.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Nanometer scale nonvolatile memory device and method for storing binary and quantum memory states
Example implementations include an electronic memory device with a metallic layer having a first planar crystalline structure, a first encapsulating layer including an encapsulating material having a second planar crystalline structure, and disposed adjacent to a first planar surface of the metallic layer, and a second encapsulating layer including the encapsulating material, and disposed adjacent to a second planar surface of the metallic layer. Example implementations also include a method of depositing graphite crystals onto a substrate to form a gate bottom layer, depositing BN crystals onto the graphite bottom layer to form a BN bottom layer, depositing tungsten ditelluride (WTe2) crystals onto the BN bottom layer to form a metallic layer, depositing the BN crystals onto the BN bottom layer and the metallic layer to form a BN top layer, and depositing the graphite crystals onto the BN top layer to form a gate top layer.
Xiao, Jun↗
Combined shipping protection and impingement detection wrap
A packaging material comprised of a gas-impermeable base layer, an indicator layer, and a gas-impermeable top layer is disclosed. The top layer is selected to rupture upon experiencing an impingement or impact that exceeds a predetermined threshold. The indicator layer is configured to change visual appearance upon exposure to ambient air. The top layer further may be configured into a plurality of cells, with each cell filled with a gas that is inert with respect to the indicator layer. The cells may be of a size and shape configured to indicate the location and shape of an impingement or impact, to alert a recipient of an item protected by the packaging material of an area that may require further inspection.
36 MATERIALS SCIENCE↗
Effects of Surface and Top Wind Shear on the Spatial Organization of Marine Stratocumulus-Topped Boundary Layers
Typically, the convective nature of Stratocumulus topped boundary layers (STBL) involves the motion of updrafts and downdrafts, driven by surface fluxes and radiative cooling, respectively. The balance between shear and buoyant forcings at the surface can determine the organization of updrafts between cellular and roll structures. We investigate the effect of varying shear at the surface and top of the STBL using Large Eddy Simulations, taking DYCOMS II RF01 as a base case. We focus on spatial identification of the following features: coherent updrafts and downdrafts, and observe how they are affected by varying shear. Stronger surface shear organizes the updrafts in rolls, causes less well-mixed thermodynamic profiles, and decreases cloud fraction and liquid water path (LWP). Stronger top shear also decreases cloud fraction and LWP more than surface shear, by thinning the cloud from the top. Features with stronger top than surface shear are associated with a net downward momentum transport and show early signs of decoupling. Classifying updrafts and downdrafts based on their vertical span and horizontal size confirms the dominance of tall objects spanning the whole STBL. Tall objects occupy 30% of the volume in the STBL, while short ones occupy less than 1%. For updraft and downdraft fluxes, these tall objects explain 65% of the vertical velocity variance and 83% of the buoyancy flux, on average. Stronger top shear also weakens the contribution of downdrafts to the turbulent fluxes and tilts the otherwise vertical development of updrafts.
54 ENVIRONMENTAL SCIENCES↗
Orchestration of materials science workflows for heterogeneous resources at large scale
In the era of big data, materials science workflows need to handle large-scale data distribution, storage, and computation. Any of these areas can become a performance bottleneck. We present a framework for analyzing internal material structures (e.g., cracks) to mitigate these bottlenecks. We demonstrate the effectiveness of our framework for a workflow performing synchrotron X-ray computed tomography reconstruction and segmentation of a silica-based structure. Our framework provides a cloud-based, cutting-edge solution to challenges such as growing intermediate and output data and heavy resource demands during image reconstruction and segmentation. Specifically, our framework efficiently manages data storage, scaling up compute resources on the cloud. The multi-layer software structure of our framework includes three layers. A top layer uses Jupyter notebooks and serves as the user interface. A middle layer uses Ansible for resource deployment and managing the execution environment. A low layer is dedicated to resource management and provides resource management and job scheduling on heterogeneous nodes (i.e., GPU and CPU). At the core of this layer, Kubernetes supports resource management, and Dask enables large-scale job scheduling for heterogeneous resources. The broader impact of our work is four-fold: through our framework, we hide the complexity of the cloud’s software stack to the user who otherwise is required to have expertise in cloud technologies; we manage job scheduling efficiently and in a scalable manner; we enable resource elasticity and workflow orchestration at a large scale; and we facilitate moving the study of nonporous structures, which has wide applications in engineering and scientific fields, to the cloud. While we demonstrate the capability of our framework for a specific materials science application, it can be adapted for other applications and domains because of its modular, multi-layer architecture.
97 MATHEMATICS AND COMPUTING↗
Solar mirrors and methods of making solar mirrors having improved properties
An article for reflecting solar energy includes a coating stack having solar reflecting films and metal oxide films, the coating stack applied on a major surface of a glass substrate, and a protective overcoat comprising a first and a second surface, wherein the first surface of the protective overcoat is disposed toward the solar reflective films and metal oxide films; and a polymer encapsulant over outer wall surfaces of the coating stack, the second surface of the protective overcoat and over peripheral edges of the coated article, the encapsulant having a base layer, a top layer and metallic corrosion-inhibitive material in the base layer.
14 SOLAR ENERGY↗
Pore-resolved investigation of turbulent open channel flow over a randomly packed permeable sediment bed
Pore-resolved direct numerical simulations are performed to investigate the interactions between streamflow turbulence and groundwater flow through a randomly packed porous sediment bed for three permeability Reynolds numbers, Re K = 2.56 , 5.17 and 8.94, representative of natural stream or river systems. Time–space averaging is used to quantify the Reynolds stress, form-induced stress, mean flow and shear penetration depths, and mixing length at the sediment–water interface (SWI). Here, the mean flow and shear penetration depths increase with Re K and are found to be nonlinear functions of non-dimensional permeability. The peaks and significant values of the Reynolds stresses, form-induced stresses, and pressure variations are shown to occur in the top layer of the bed, which is also confirmed by conducting simulations of just the top layer as roughness elements over an impermeable wall. The probability distribution functions (p.d.f.s) of normalized local bed stress are found to collapse for all Reynolds numbers, and their root-mean-square fluctuations are assumed to follow logarithmic correlations. The fluctuations in local bed stress and resultant drag and lift forces on sediment grains are mainly a result of the top layer; their p.d.f.s are symmetric with heavy tails, and can be well represented by a non-Gaussian model fit. The bed stress statistics and the pressure data at the SWI potentially can be used in providing better boundary conditions in modelling of incipient motion and reach-scale transport in the hyporheic zone.
turbulence simulation↗
Quasi-In-Situ Analysis of Electrode Top Atomic Layers via High-Sensitivity Low-Energy Ion Scattering and Potential-Controlled Sample Transfer
Electrocatalytic reactions involve interfacial interactions between the surfaces of electrodes and reactive species at an electrolyte interface. There are presently no universal or unambiguous methods to directly assay the active top atomic layer composition that influences the reactivity of these electrodes under relevant operating conditions. Low-energy ion scattering (LEIS) spectroscopy is a surface characterization technique that yields compositional analysis of the outermost atomic layer of a material, but it must be performed in ultrahigh vacuum (UHV). Application of LEIS measurements to electrochemical materials that are removed from ambient liquid-phase environments thus leaves an open question as to whether the surface that is transferred to UHV is truly the surface that manifested during the electrochemical reaction. Toward the goal of preserving the active surface state, we developed a sample transfer workflow for LEIS enabling air-free removal and drying of an electrode from an electrochemical cell while maintaining control of the potential using an auxiliary electrode. The potential-controlled emersion method was demonstrated to give distinct potential-dependent surface compositions for a Cu−Pd alloy relative to removal after uncontrolled return to open-circuit potential. A Cu-enriched surface was found at anodic potential and a Pd-enriched surface at cathodic potential, suggesting that the approach can be used to retain representative atomic configurations during transfer. Since adsorbates will often persist from the reaction environment, conventional sample pretreatment methods for removal, including atomic O and atomic H exposure, were also contrasted. Both methods were found to differ with results from incidental low-dose depth profiling by the LEIS primary ion source, which removes adventitious species and surface atoms during the course of repeated measurements. These depth profiles were found to be sensitive to sample history and thus qualitatively informative, despite the possible changes induced by ion damage. The results exhibit (i) the need for complete control over the polarization state of the sample at all times (no excursions to open circuit during transfer) and (ii) the utility of low-dose depth profiling to capture changes in the near-surface composition.
Alloys↗
Systems and methods for radiative cooling and heating
Systems and methods for radiative cooling and heating are provided. For example, systems for radiative cooling can include a top layer including one or more polymers, where the top layer has high emissivity in at least a portion of the thermal spectrum and an electromagnetic extinction coefficient of approximately zero, absorptivity of approximately zero, and high transmittance in at least a portion of the solar spectrum, and further include a reflective layer including one or more metals, where the reflective layer has high reflectivity in at least a portion of the solar spectrum.
Yu, Nanfang↗
Systems and methods for radiative cooling and heating
Systems and methods for radiative cooling and heating are provided. For example, systems for radiative cooling can include a top layer including one or more polymers, where the top layer has high emissivity in at least a portion of the thermal spectrum and an electromagnetic extinction coefficient of approximately zero, absorptivity of approximately zero, and high transmittance in at least a portion of the solar spectrum, and further include a reflective layer including one or more metals, where the reflective layer has high reflectivity in at least a portion of the solar spectrum.
Yu, Nanfang↗
Study of Epoxy Sealant Layer for Use in Tank Bottom Refurbishment for the DOE EM Tank Waste R&D Program
This study addresses the DOE National Laboratory Program on Hanford Tank Waste Cleanup Research and Development, focusing on tank waste retrieval, transport, and closure. Millions of gallons of high-level waste are stored in the double shell tanks (DSTs) at Hanford site. The waste is stored in the primary tank, while the secondary shell acts as a buffer between the primary tank and environment. The DSTs’ bottoms could be corroded due to the corrosive waste properties and contents. Therefore, they are being emptied, and refurbishment is needed before waste storage continues. SRNL addresses the refurbishment of still operational DSTs bottoms with a two-layer refurbishment approach. We propose that the bottom layer consists of a high-density cementitious material to shield the epoxy top layer from radioactive residuals, while the top layer serves as an epoxy sealant. This work focuses on the experimental evaluation on the formulation and testing of the epoxy layer.
Blue, Kareen [Savannah River National Laboratory (↗
Thermodynamics and kinetics of H adsorption and intercalation for graphene on 6 H -SiC(0001) from first-principles calculations
Previous experimental observations for H intercalation under graphene on SiC surfaces motivate the clarification of configuration stabilities and kinetic processes related to intercalation. From first-principles density-functional-theory calculations, we analyze H adsorption and intercalation for graphene on a 6H-SiC(0001) surface, where the system includes two single-atom-thick graphene layers: the top-layer graphene (TLG) and the underling buffer-layer graphene (BLG) above the terminal Si layer. Our chemical potential analysis shows that in the low-H coverage regime (described by a single H atom within a sufficiently large supercell), intercalation into the gallery between TLG and BLG or into the gallery underneath BLG is more favorable thermodynamically than adsorption on top of TLG. However, intercalation into the gallery between TLG and BLG is most favorable. We obtain energy barriers of about 1.3 and 2.3 eV for a H atom diffusing on and under TLG, respectively. From an additional analysis of the energy landscape in the vicinity of a step on the TLG, we assess how readily one guest H atom on the TLG terrace can directly penetrate the TLG into the gallery between TLG and BLG versus crossing a TLG step to access the gallery. Finally, we also perform density functional theory calculations for higher H coverages revealing a shift in favorability to intercalation of H underneath BLG and characterizing the variation with H coverage in interlayer spacings.
36 MATERIALS SCIENCE↗
Dy adsorption on and intercalation under graphene on 6 H -SiC(0001) surface from first-principles calculations
Previous experimental observations motivate clarification of configuration stabilities and kinetic processes for intercalation of guest atoms into a layered van der Waals material such as a graphene-SiC system. From our first-principles density functional theory (DFT) calculations, we analyze Dy adsorption and intercalation for graphene on a 6H-SiC(0001) surface, where the system includes two single-atom-thick graphene layers: the top-layer graphene (TLG) and the underling buffer-layer graphene (BLG) above the terminal Si layer. Our chemical potential analysis shows that intercalation of a single Dy atom into the gallery between TLG and BLG is more favorable than adsorption on TLG but that intercalation into the gallery underneath BLG is highly unfavorable. We obtain diffusion barriers of ~0.45 and 0.54 eV for a Dy atom diffusing on and under TLG, respectively. We find that the direct penetration of a Dy atom from the graphene top into the gallery under TLG is almost inhibited below a temperature of ~1400 K due to a large global barrier of at least ~3.5 eV. Instead, we find that a single Dy atom on TLG can easily intercalate by crossing a TLG step (e.g., a zigzag step presaturated by a Dy chain or a reconstructed zigzag step zz57). Additionally, we also perform DFT calculations for different Dy coverages to demonstrate how the favorability of Dy intercalation, as well as the corresponding interlayer spacings, depend on the coverage. Consequently, we can provide general insight and guidance for extensively studied systems involving intercalation of foreign atoms into graphene on a SiC substrate.
36 MATERIALS SCIENCE↗
Energy barriers for Dy and H penetrating graphene on 6 H -SiC(0001) and freestanding bilayer graphene from first-principles calculations
Currently, intercalation of foreign guest atoms into two-dimensional (2D) layered van der Waals materials is an active research area motivated in part by the development of next-generation energy-storage technologies and optoelectronic devices. One such extensively studied 2D material is the graphene-on-SiC system. To realize and control the desired intercalated structures, it is fundamentally important to understand the kinetic process of intercalation. For the intercalation of a guest atom into graphene layers on SiC substrate, a critical kinetic parameter is the energy barrier of a guest atom penetrating the perfect graphene top layer into the gallery under it. However, accurate theoretical calculations for such penetration barriers are unavailable in literature. From our first-principles density functional theory calculations, we obtain the global energy barriers of 3.47 and 1.80 eV for single Dy and H atoms penetrating the graphene top layer on a graphene buffer layer supported by a Si-terminated 6H-SiC(0001) substrate, respectively. Furthermore, for comparison as well as for examining the lateral strain effects, we also obtain the global barriers of 5.05 and 1.50 eV for single Dy and H atoms penetrating freestanding bilayer graphene with a tensile strain of about 8.8% to match our model for supported graphene, as well as the global barriers of 7.21 and 4.18 eV for penetrating unstrained freestanding bilayer graphene, respectively. From corresponding minimum energy paths with multiple energy minima and saddle points, we can also obtain various local energy barriers and the global backward barrier from the graphene gallery back to the top surface.
2D materials↗
Temperature-dependent formation of gradient structures with anomalous hardening in an Al–Si alloy
The temperature effect on forming gradient structure in an Al-Si alloy during surface severe deformation is studied in this report. The intermediate temperature (473 K) produces the steepest gradient structure by an anomalous hardening on the top layer compared to lower (300 K) and higher temperature (673 K) counterparts. Our analysis shows profuse aluminum oxide particles in the top layer of the gradient structure under 473 K and thus lead to anomalous hardening by oxide-dispersion strengthening. Here, the counterintuitive enhancement of strengthening at the intermediate temperature is explained by the dynamic interplay between thermal-driven, mechanical-aided oxidation and the wear-induced loss of surface materials as a function of temperature, which yields a critical processing temperature to achieve the steepest gradient structure.
36 MATERIALS SCIENCE↗
Sequential order dependent dark-exciton modulation in bi-layered TMD heterostructure
We report the emergence of dark-excitons in transition-metal-dichalcogenide (TMD) heterostructures that strongly rely on the stacking sequence, i.e., momentum-dark K-Q exciton located exclusively at the top layer of the heterostructure. The feature stems from band renormalization and is distinct from those of typical neutral excitons or trions, regardless of materials, substrates, and even homogeneous bilayers, which is further confirmed by scanning tunneling spectroscopy. To understand the unusual stacking sequence, we introduce the excitonic Elliot formula by imposing strain exclusively on the top layer that could be a consequence of the stacking process. We further find that the intensity ratio of Q- to K-excitons in the same layer is inversely proportional to laser power, unlike for conventional K-K excitons. This can be a metric for engineering the intensity of dark K-Q excitons in TMD heterostructures, which could be useful for optical power switches in solar panels.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗