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At least 91 records · Page 5

Moiré engineering in van der Waals heterostructures

Isolated atomic planes can be assembled into a multilayer van der Waals (vdW) heterostructure in a precisely chosen sequence. These heterostructures feature moiré patterns if the constituent 2D material layers are stacked in an incommensurable way, due to a lattice mismatch or twist. This design-by-stacking has opened up the promising area of moiré engineering, a term that can be understood in two different perspectives, namely, (i) structural—engineering a moiré pattern by introducing twist, relative strain, or defects that affect the commensurability of the layers and (ii) functional—exploiting a moiré pattern to find and tune resulting physical properties of a vdW heterostructure. The latter meaning, referring to the application of a moiré pattern, is seen in the literature in the specific context of the observation of correlated electronic states and unconventional superconductivity in twisted bilayer graphene. The former meaning, referring to the design of the moiré pattern itself, is present in the literature but less commonly discussed or less understood. The underlying link between these two perspectives lies in the deformation field of the moiré superlattice. In this Perspective, we describe a path from designing a moiré pattern to employing the moiré pattern to tune physical properties of a vdW heterostructure. We also discuss the concept of moiré engineering in the context of twistronics, strain engineering, and defect engineering in vdW heterostructures. Although twistronics is always associated with moiré superlattices, strain and defect engineering are often not. Here, in this work, we demonstrate how strain and defect engineering can be understood within the context of moiré engineering. Adopting this perspective, we note that moiré engineering creates a compelling opportunity to design and develop multiscale electronic devices.

2D materials↗

A novel improved model for building energy consumption prediction based on model integration

Building energy consumption prediction plays an irreplaceable role in energy planning, management, and conservation. Constantly improving the performance of prediction models is the key to ensuring the efficient operation of energy systems. Moreover, accuracy is no longer the only factor in revealing model performance, it is more important to evaluate the model from multiple perspectives, considering the characteristics of engineering applications. Based on the idea of model integration, this paper proposes a novel improved integration model (stacking model) that can be used to forecast building energy consumption. The stacking model combines advantages of various base prediction algorithms and forms them into “meta-features” to ensure that the final model can observe datasets from different spatial and structural angles. Two cases are used to demonstrate practical engineering applications of the stacking model. A comparative analysis is performed to evaluate the prediction performance of the stacking model in contrast with existing well-known prediction models including Random Forest, Gradient Boosted Decision Tree, Extreme Gradient Boosting, Support Vector Machine, and K-Nearest Neighbor. The results indicate that the stacking method achieves better performance than other models, regarding accuracy (improvement of 9.5%–31.6% for Case A and 16.2%–49.4% for Case B), generalization (improvement of 6.7%–29.5% for Case A and 7.1%-34.6% for Case B), and robustness (improvement of 1.5%–34.1% for Case A and 1.8%–19.3% for Case B). The proposed model enriches the diversity of algorithm libraries of empirical models.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Biosensor and machine learning-aided engineering of an amaryllidaceae enzyme

A major challenge to achieving industry-scale biomanufacturing of therapeutic alkaloids is the slow process of biocatalyst engineering. Amaryllidaceae alkaloids, such as the Alzheimer’s medication galantamine, are complex plant secondary metabolites with recognized therapeutic value. Due to their difficult synthesis they are regularly sourced by extraction and purification from the low-yielding daffodil Narcissus pseudonarcissus. Here, we propose an efficient biosensor-machine learning technology stack for biocatalyst development, which we apply to engineer an Amaryllidaceae enzyme in Escherichia coli. Directed evolution is used to develop a highly sensitive (EC 50 = 20 μM) and specific biosensor for the key Amaryllidaceae alkaloid branchpoint 4’-O-methylnorbelladine. A structure-based residual neural network (MutComputeX) is subsequently developed and used to generate activity-enriched variants of a plant methyltransferase, which are rapidly screened with the biosensor. Functional enzyme variants are identified that yield a 60% improvement in product titer, 2-fold higher catalytic activity, and 3-fold lower off-product regioisomer formation. A solved crystal structure elucidates the mechanism behind key beneficial mutations.

60 APPLIED LIFE SCIENCES↗

Flight Tests of Exhaust Gas Jet Propulsion, Special Report

Flight test s were conducted on the XP-41 airplane, equipped with a Pratt & Whitney R1830-19, 14-cylinder, air-cooled engine, to determine the increase in flight speed obtainable by the use of individual exhaust stacks directed rearwardly to obtain exhaust-gas thrust. Speed increases up to 18 miles per hour at 20,000 feet altitude were obtained using stacks having an exit area of 3.42 square inches for each cylinder. A slight increase in engine power and decrease in cylinder temperature at a given manifold pressure were obtained with the individual stacks as compared with a collector-ring installation. Exhaust-flame visibility was quite low, particularly in the rich range of fuel-air ratios.

Pnkel, Benjamin↗

Investigating realistic anode off-gas combustion in SOFC/ICE hybrid systems: mini review and experimental evaluation

Solid oxide fuel cells (SOFCs) have been deployed in hybrid decentralized energy systems, in which they are directly coupled to internal combustion engines (ICEs). Prior research indicated that the anode tailgas exiting the SOFC stack should be additionally exploited due to its high energy value, with typical ICE operation favoring hybridization due to matching thermodynamic conditions during operation. Consequently, extensive research has been performed, in which engines are positioned downstream the SOFC subsystem, operating in several modes of combustion, with the most prevalent being homogeneous compression ignition (HCCI) and spark ignition (SI). Experiments were performed in a 3-cylinder ICE operating in the latter modus operandi, where the anode tailgas was assimilated by mixing syngas (H 2 : 33.9%, CO: 15.6%, CO 2 : 50.5%) with three different water vapor flowrates in the engine’s intake. While increased vapor content significantly undermined engine performance, brake thermal efficiency (BTE) surpassed 34% in the best case scenario, which outperformed the majority of engines operating under similar operating conditions, as determined from the conducted literature review. Nevertheless, the best performing application was identified operating under HCCI, in which diesel reformates assimilating SOFC anode tailgas, fueled a heavy duty ICE (17:1), and gross indicated thermal efficiency ([Formula: see text]) of 48.8% was achieved, with the same engine exhibiting identical performance when operating in reactivity-controlled compression ignition (RCCI). Overall, emissions in terms of NO x and CO were minimal, especially in SI engines, while unburned hydrocarbons (UHC) were non-existent due to the absence of hydrocarbons in the assessed reformates.

Engineering↗

Hydrogen Production Cost with Anion Exchange Membrane Electrolysis

Rigorous stakeholder-vetted techno-economic analysis was performed to assess the cost of hydrogen (H 2 ) produced using state-of-the-art Anion Exchange Membrane (AEM) electrolysis. Projected high-volume, untaxed and unsubsidized levelized cost of hydrogen (LCOH)1 range from 2020 $\$$1.78 to $\$$3.68/kg H 2 depending on technology year, process design, and electrolyzer project scale, assuming an electricity price of $\$$0.03/kWh and a capacity factor of 97%. The total installed capital cost for an AEM electrolysis plant was estimated from bottom-up stack and process plant cost models. The stack cost model accounts for manufacturing equipment, equipment maintenance, material, tooling, cycle time, yield, labor, utilities and general overhead. The process plant cost model accounts for purchased equipment, installation costs, site preparation, and general overhead costs. For this study, the AEM electrolysis plant is assumed to be a stick-built, greenfield project developed by an engineering, procurement, and construction (EPC) firm with electrolysis stacks purchased directly from an electrolysis stack manufacturer. The price of the electrolysis stacks is based on a bottom-up cost assessment with business markup for the electrolysis company fabricator. Methods from the Hydrogen Analysis (H2A) production model, a peer-reviewed national laboratory-developed discounted cash flow (DCF) model, were used to calculate the production LCOH in 2020 $\$$/kg H 2 . The baseline electricity price case ($\$$0.03/kWh) corresponds to average wholesale electricity prices currently possible in U.S. markets with plentiful wind. Similar low-cost electricity pricing is possible from solar Power Purchase Agreements (PPA) although these prices are typically limited by renewable energy capacity factors.

08 HYDROGEN↗

Pulsed power molten salt battery

It was concluded that carbon cathodes with chlorine work well. Lithium alloy chlorine at 450 C, 1 atm given high power capability, high energy density, DC + pulsing yields 600 pulses, no initial peak, and can go to red heat without burn-up. Electrochemical performance at the cell and cell stack level out under demanding test regime. Engineering and full prototype development for advancing this technology is warranted.

Argade, Shyam D.↗

High temperature turbine engine structure

A high temperature turbine engine includes a rotor portion having axially stacked adjacent ceramic rotor parts. A ceramic/ceramic joint structure transmits torque between the rotor parts while maintaining coaxial alignment and axially spaced mutually parallel relation thereof despite thermal and centrifugal cycling.

Boyd, Gary L.↗

Assembling and Testing NASA’s Space Launch System for First Flight

NASA is planning its next step toward human expansion into the solar system. The Space Launch System (SLS) (Figure 1) is a critical enabling component of that expansion. SLS payloads for its early missions include the Orion crew vehicle and components for Gateway, a lunar outpost orbiting the Moon that will facilitate research, technology and partnerships for eventual Mars missions. All major core stage hardware for test and flight completed structural manufacturing in 2018. The major components for the first flight vehicle are complete or approaching completion of internal equipment installation. The core stage forward join operation is also complete. The 10 booster segments needed for first flight have been cast and are ready to ship to NASA’s Kennedy Space Center (KSC) for mating and stacking. The four RS-25 core stage engines completed processing at NASA’s Stennis Space Center (SSC) and are ready for core stage integration. The Orion Stage Adapter (OSA) joined the Interim Cryogenic Propulsion Stage (ICPS) at KSC to await the rest of SLS flight hardware. Production and preparation of hardware for the second mission is also underway. Looking ahead to a busy 2019, liquid oxygen (LOX) tank, liquid hydrogen (LH2) tank and intertank structural testing will take place. This paper will discuss the current and planned status of SLS development in context of NASA’s overall exploration plans.

Askin, Bruce R.↗

Generating Landslide Density Heatmaps for Rapid Detection Using Open-access Satellite Radar Data in Google Earth Engine

Rapid detection of landslides is critical for emergency response, disaster mitigation, and improving our understanding of landslide dynamics. Satellite-based synthetic aperture radar (SAR) can be used to detect landslides, often within days of a triggering event, because it penetrates clouds, operates day and night, and is regularly acquired worldwide. Here we present a SAR backscatter change approach in the cloud-based Google Earth Engine (GEE) that uses multi-temporal stacks of freely available data from the Copernicus Sentinel-1 satellites to generate landslide density heatmaps for rapid detection. We test our GEE-based approach on multiple recent rainfall- and earthquake-triggered landslide events. Our ability to detect surface change from landslides generally improves with the total number of SAR images acquired before and after a landslide event, by combining data from both ascending and descending satellite acquisition geometries and applying topographic masks to remove flat areas unlikely to experience landslides. Importantly, our GEE approach does not require downloading a large volume of data to a local system or specialized processing software, which allows the broader hazard and landslide community to utilize and advance these state-of-the-art remote sensing data for improved situational awareness of landslide hazards.

Alexander L Handwerger↗

Classic and Quantum Task-Based Intelligent Runtime for QIRs Running on Multiple QPUs

High-performance computing systems are rapidly evolving into heterogeneous platforms that fuse quantum accelerators with traditional classical processing units (CPUs) and graphical processing units (GPUs). This convergence calls for runtimes capable of managing both classical and quantum workloads in a unified manner. We introduce an intelligent, task-based runtime that marries the Intelligent RuntIme System (IRIS) asynchronous scheduler with a quantum programming stack through the Quantum Intermediate Representation Execution Engine (QIR-EE). Our design allows programs written in the quantum intermediate representation (QIR) to be dispatched concurrently to a variety of back-ends, including multiple quantum simulators and nascent quantum processors, enabling genuine hybrid execution on a single node. To illustrate its practicality, we partition a 4-qubit and 20-qubit circuit into three sub-circuits using quantum circuit cutting via the QCut library. Each sub-circuit is simulated independently by the QIR-EE driver within IRIS, after which a classical post-processing step merges the simulation results to recover the outcome of the original full-circuit computation. This case study demonstrates how finer task granularity can enable the parallel execution and lower the simulation burden per quantum task while preserving overall accuracy, highlighting the feasibility of our hybrid approach.

Miniskar, Narasinga Rao [ORNL] (ORCID:000000018259↗

Benchmarking Solid-State Batteries Containing Sulfide Separators: Effects of Electrode Composition and Stack Pressure

Integrating sulfide separators into solid-state batteries (SSBs) containing high energy cathodes typically requires one or more materials and engineering solutions including: (i) applying interfacial coatings to mitigate electrolyte decomposition, (ii) applying high stack pressures to form robust solid-solid contacts, and (iii) using alloying anodes to avoid Li dendrite formation. Despite the promise of these approaches, a lack of standardized testing protocols makes it difficult to directly compare results among different studies. To address this problem, the present work benchmarks the performance of SSBs containing β-Li 3 PS 4 (LPS) separators and composite cathodes. By systematically varying the anode/cathode composition and stack pressure, this work demonstrates that cathode design is a major bottleneck for solid-state cells cycled at low rates (<100 µA cm -2 ). Operando stack pressure measurements show that, while mechanical confinement generally promotes higher active material utilization and cycling stability, this strategy alone does not address interfacial reactivity between LPS and high voltage cathodes. Here, these results also demonstrate that stress evolution during cycling is dominated by volume changes at the Li metal anode. Finally, we show that FeS 2 cathodes with moderate operating voltages (<3 V vs Li/Li + ) exhibit superior cycling performance compared to high voltage cathodes by facilitating formation of stable cathode/electrolyte interfaces.

25 ENERGY STORAGE↗

Proton Selective Nanoporous Atomically Thin Graphene Membranes for Vanadium Redox Flow Batteries

Angstrom-scale proton-selective pores in atomically thin 2D materials present fundamentally new opportunities for advancing proton exchange membranes (PEMs). Vanadium Redox Flow Batteries (VRFBs) for grid-scale energy storage require PEMs with high areal proton conductance (>1 S cm −2 ) and minimal vanadium ion (VO 2+ ) crossover. However, state-of-the-art Nafion 212 membranes (N212 ≈50 µm thick), suffer from persistent VO 2+ crossover reducing performance and efficiency. Here, a layered PEM is demonstrated, comprising monolayer CVD graphene with Angstrom-scale proton-selective pores introduced via Ar plasma, integrated with an ultra-thin ≈300 nm polybenzimidazole (PBI) layer and sandwiched between two Nafion 211 (25 µm thick) layers. The layered architecture facilitates scalable membrane fabrication by mitigating defects while processing and facile stacking of graphene layers allows stochastic non-selective defect isolation enabling exceptionally low VO 2+ crossover (selectivity (H + areal conductance / VO 2+ permeability) ≈6709 × 10 6 S min cm −4 ), with proton conductance >8 S cm −2 . Systematic transport experiments supported by resistance-based transport modelling elucidate the role of defect size, defect isolation, and sealing, as well as layering/stacking, to enable orders of magnitude (>671× over N212) improvements in selectivity, along with areal proton conductance >8 S cm −2 . This work highlights the potential of atomic-scale proton-selective defect engineering in 2D materials, in conjunction with facile stacking and layering of materials as strategies for scalable, high-performance advances in PEMs for energy, electrochemical, and separation applications beyond VRFBs.

Chaturvedi, Pavan [Vanderbilt Univ., Nashville, TN↗

Soliton-Dependent Electronic Transport across Bilayer Graphene Domain Wall

Layer-stacking domain wall in bilayer graphene is one type of topological defects that can greatly affect the electronic properties of bilayer graphene and therefore lead to nontrivial transport behaviors. An outstanding question on the layer stacking domain wall is how the electrons hop between two adjacent stacking domains. Here we report the first experimental observation of electronic transport across bilayer graphene domain walls by combining near-field infrared nanoscopy and scanning voltage microscopy techniques. In this work, we observe markedly different electron transport behaviors across the tensile- and shear-type domain walls. The tensile-type domain wall is highly reflective of low-energy incident electrons, but becomes more transparent when the electron density and the Fermi energy are increased by electrostatic gating. In contrast, the shear-type domain wall is always highly transparent at different gate voltages. Such soliton-dependent electronic transport can open up new routes to engineer novel nanoelectronic devices based on layer-stacking domain walls in bilayer graphene.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Formation of I 1 stacking fault by deformation defect evolution from grain boundaries in Mg

I 1 stacking faults (SFs) in Mg alloys are regarded as the nucleation sites of $\langle \text{c+a} \rangle$ dislocations that are critical for these alloys to achieve high ductility. Previously it was proposed that the formation of I 1 SFs requires the accumulations of a large number of vacancies, which are difficult to achieve at low temperatures. In this study, molecular dynamics (MD) and molecular statics (MS) simulations based on empirical interatomic potentials were applied to investigate the deformation defect evolutions from the symmetric tilt grain boundaries (GBs) in Mg and Mg-Y alloys under external loading along $\langle c \rangle$-axis. The results show the planar faults (PFs) on Pyramidal I planes first appear due to the nucleation and glide of $\langle {\frac {1}{2}}c + p\rangle$ partial dislocations from GBs, where $\langle p\rangle$ = ${\frac {1}{3}} \langle10\bar{1}0\rangle$. These partial dislocations with pyramidal PFs interact with other defects, including pyramidal PFs themselves, GBs, and $\langle p\rangle$ partial dislocations, generating a large amount of I 1 SFs. Detailed analyses show the nucleation and growth of I 1 SFs are achieved by atomic shuffle events and deformation defect reactions without the requirements of vacancy diffusion. Our simulations also suggest the Y clusters at GBs can reduce the critical stress for the formation of pyramidal PFs and I 1 SFs, which provide a possible reason for the experimental observations that Y promotes the $\langle{\text{c+a}}\rangle$ dislocation activities.

36 MATERIALS SCIENCE↗

Bichromatic moiré superlattices for tunable quadrupolar trions and correlated states

Moiré superlattices in transition metal dichalcogenide heterostructures provide a platform to engineer many-body interactions. Here, we realize a bichromatic moiré superlattice in an asymmetric WSe2/WS2/WSe2 heterotrilayer by combining R- and H-stacked bilayers with mismatched moiré wavelengths. This structure hosts fermionic quadrupolar moiré trions—interlayer excitons bound to an opposite-layer hole—with vanishing dipole moments. These trions arise from hybridized moiré potentials enabling multiple excitonic orbitals with tunable interlayer coupling, allowing control of excitonic and electronic ground states. We show that an out-of-plane electric field could effectively reshape moiré excitons and interlayer-intralayer electron correlations, driving a transition from interlayer to intralayer Mott states with enhanced Coulomb repulsion. The asymmetric stacking further enriches excitonic selection rules, broadening opportunities for spin-photon engineering. Our results demonstrate bichromatic moiré superlattices as a reconfigurable platform for emergent quantum states, where quadrupolar moiré trion emission may enable coherent and entangled quantum light manipulation.

Chen, Mingfeng [Washington University in St. Louis↗