Ester reduction on bifunctional metal-acid catalysts: Effect of metal to acid ratio
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Chemistry↗
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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↗
An Experimental Investigation of Supercritical Methane Injection Characteristics in a CO2 Environment
Abstract Clean energy generation is gaining significant attention from industries, academia, and governments across the globe. The Allam cycle is one such technology that has been under focus due to its efficiency, environmental friendliness, and economics. This is a direct-fired cycle operating at supercritical conditions using carbon dioxide as a working fluid. Fuel or oxidizer jet mixing with CO2 is a vital phenomenon that governs combustion efficiency, and it is not well understood for the Allam cycle conditions. This paper experimentally investigated the jet characteristics of a methane jet injected into a subcritical to supercritical carbon dioxide environment. A wide range of injection pressures and temperatures were targeted between subcritical to supercritical conditions. Unlike previous studies, the current work focused on injecting lower-density (methane) jets into higher-density (carbon dioxide) environments. Schlieren imaging and methane absorption measurements were simultaneously performed with a CMOS high-speed camera and a 3.39 μm infrared laser. Specifically, we looked at the classical injection parameter of jet spreading angle, which was classically established to be mainly a density ratio function. Here, the jet cone angle was obtained from the postprocessed schlieren imaging. The jet cone angle is a critical characteristic parameter that describes the entrainment rate in a jet; thus, it is a crucial parameter in understanding the nature of the jet. The laser measurements were only used as an additional check to confirm the entry time of methane into the chamber filled with carbon dioxide. Notably, this paper makes a detailed comparison between the jet cone angles of jets with a density ratio. The result showed that the classical correlations, such as Abramovich's theory applied to submerged turbulent gas jets developed for low-density ratio jets, were unsuitable for higher-density ratio jets. It was also observed that the divergence angles were dependent not only on density ratio but also on other parameters such as pressure ratios and reduced pressures.
Engineering↗
Miniaturized integrated spectrometer using a silicon ring-grating design
We introduce and experimentally demonstrate a miniaturized integrated spectrometer operating over a broad bandwidth in the short-wavelength infrared (SWIR) spectrum that combines an add-drop ring resonator narrow band filter with a distributed Bragg reflector (DBR) based broadband filter realized in a silicon photonic platform. The contra-directional coupling DBR filter in this design consists of a pair of waveguide sidewall gratings that act as a broadband filter (i.e., 3.9 nm). The re-directed beam is then fed into the ring resonator which functions as a narrowband filter (i.e., 0.121 nm). In this scheme the free spectral range (FSR) limitation of the ring resonator is overcome by using the DBR as a filter to isolate a single ring resonance line. The overall design of the spectrometer is further simplified by simultaneously tuning both components through the thermo-optic effect. Moreover, several ring-grating spectrometer cells with different central wavelengths can be stacked in cascade in order to cover a broader spectrum bandwidth. This can be done by centering each unit cell on a different center wavelength such that the maximum range of one-unit cell corresponds to the minimum range of the next unit cell. This configuration enables high spectral resolution over a large spectral bandwidth and high extinction ratio (ER), making it suitable for a wide variety of applications.
42 ENGINEERING↗
Comparative Study for Pressure Gain Combustion-Gas Turbine System Performance in NGCC Configurations
The Department of Energy (DOE) has a goal to increase natural gas combined cycle (NGCC) plant efficiency to greater than 70 percent on a lower heating value (LHV) basis. Improvement in gas turbine (GT) efficiency is key achieving this goal. While many of the traditional improvement methods (higher firing temperature, advanced materials, improved cooling methods, etc.) may increase current GT and NGCC efficiencies incrementally, combining these traditional advancements with breakthrough technologies such as pressure gain combustion (PGC) may provide significant system efficiency gains. PGC is a combustion process that results in a net pressure increase across the combustor (up to pressure ratio of 2.2) rather than the traditional (<5%) pressure drop. There are multiple PGC technologies being developed that create the pressure rise phenomena, including resonant pulse combustors (RPCs), pulse detonation engines (PDEs), wave rotor combustor (WRC) engines and rotating detonation engines (RDEs). In this study, scoping analyses of PGC concepts applied to NGCC power plants were performed by combining simplified analytical models for the RPC, PDE, WRC, and RDE types of pressure gain processes with a GT model to evaluate impacts of using each of the PGC technologies on key GT performance parameters. Sensitivity analyses were also performed. Ultimately, the PGC technologies were found to have the potential to increase simple cycle efficiency by 4–6 percent (absolute) and NGCC efficiency by 2–3 percent (absolute) based on the results of the current study.
03 NATURAL GAS↗
Flood Susceptibility Mapping Using Machine Learning and Geospatial-Sentinel-1 SAR Integration for Enhanced Early Warning Systems
This study presents a comprehensive framework for flood susceptibility mapping by integrating geospatial factors with both statistical and machine learning models. Thirteen Flood-related factors, including DEM, slope, TWI, NDVI, etc., are extracted as features of models, and historical flood data derived from Sentinel-1 SAR from 2018 to 2023 are used as the target variables of the models. These datasets are analyzed using a frequency-based statistical model and three machine learning models, including Random Forest, XGBoost, and CNN, to generate flood susceptibility maps. The performance of each model is evaluated through AUC; and SHAP scores are separately generated for Machine learning (ML) models to explain each feature contribution in the ML model. The generated susceptibility maps are validated by high-flood-risk locations monitored by flood sensors, BLE inundation models, and flood-prone areas suggested by the Local Community Task Force. The results indicate that the XGBoost model outperforms all other models, with an AUC of 0.92 and demonstrates the highest alignment with recommended high-flood-risk locations, while the frequency-based statistical model showed the weakest performance with an AUC of 0.65. SHAP value graphs highlight the elevation, slope, and TWI as the most influential features across all models. The susceptibility maps generated by the machine learning model show strong agreement with the BLE map and high-flood-risk areas identified by the local Community Task Force.
Google Engine↗
Engineering Supramolecular Polymer Conformation for Efficient Carbon Nanotube Sorting
Supramolecular polymer sorting is a promising approach to separating single-walled carbon nanotubes (CNTs) by electronic type. Unlike conjugated polymers, they can be easily removed from the CNTs after sorting by breaking the supramolecular bonds, allowing for isolation of electronically pristine CNTs as well as facile recycling of the sorting polymer. However, little is understood about how supramolecular polymer properties affect CNT sorting. Herein, chain stoppers are used to engineer the conformation of a supramolecular sorting polymer, thereby elucidating the relationship between sorting efficacy and polymer conformation. Through NMR and UV–vis spectroscopy, small-angle X-ray scattering (SAXS), and thermodynamic modeling, it is shown that this supramolecular polymer exhibits ring–chain equilibrium, and that this equilibrium can be skewed toward chains by the addition of chain stoppers. Furthermore, by controlling the stopper–monomer ratio, the sorting yield can be doubled from 7% to 14% without compromising the semiconducting purity (>99%) or properties of sorted CNTs.
42 ENGINEERING↗
Effects of unburnt reaction progress on stretch flame dynamics under elevated temperatures
Flames in practical combustors and engines are inevitably subject to the effects of upstream chemical reaction progress and stretch, induced by elevated thermodynamic conditions and flow non-uniformities, respectively. Recent shock tube experiments and simulation studies on flame propagation have shown that flame speed under engine-relevant conditions can be enhanced with non-negligible upstream chemical reaction progress, especially when low-temperature heat release is involved in the unburnt mixture. On the other hand, depending on the mixture equivalence ratio and diluents, nonequidiffusion (including the non-unity Lewis number effect and the preferential diffusion effect) can couple with the flame stretch to fundamentally affect the flame propagation, which can manifest as either facilitation or suppression. Depending on the transport property of a reacting mixture, there hence can be either inhibition or promotion from unburnt reaction progress and stretch effects on flame propagation. In the current work, through one-dimensional numerical simulations of transient planar and spherical flames of n-heptane/air under elevated thermodynamic conditions, the combined effects of upstream chemical reaction progress and stretch on flame propagation are investigated. Results show that for both lean and rich n-heptane/air mixtures, flame speed can be substantially promoted with reaction progress, while the rich mixtures can exhibit opposite stretch dependence after first-stage ignition. Different definitions of effective Lewis number are adopted to explain the change in Markstein length for spherical flame in lean and rich mixtures reformed by the low temperature chemistry. Further, this work fills an important gap in laminar premixed flame research relevant to practical combustion systems and can provide useful insight into local turbulent flame behaviors and phi-sensitivity in engine combustion.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Engineered Accumulation of Protocatechuate in Corn Biomass to Enhance Biomanufacturing
The in-planta accumulation of coproducts in crops can enhance the value of lignocellulosic biomass and facilitate a sustainable bioeconomy. Corn stover represents a major renewable source of lignocellulose for the production of advanced biofuels and bioproducts. In this study, we engineered corn with a bacterial gene encoding a dehydroshikimate dehydratase (QsuB) to overproduce protocatechuate (DHBA). Transgenic corn lines accumulate up to 2.9% DHBA on a dry weight basis in leaf and stem biomass. DHBA occurs in the form of glucosides that are extractable from biomass using aqueous methanol as the solvent. The analysis of lignin did not show any evidence for the incorporation of DHBA; however, an increase in the lignin syringyl to guaiacyl ratio and a higher relative abundance of p-coumarate groups compared with total lignin units were observed in QsuB-modified corn. Alkaline hydrolysates prepared from QsuB corn were enriched in DHBA compared to the hydrolysates obtained from wild-type biomass, which contained mostly p-coumarate and ferulate. Using engineered Novosphingobium aromaticivorans as a production host, a 375% improvement in 2-pyrone-4,6-dicarboxylate titers was achieved through biological upgrading of alkaline hydrolysates derived from QsuB corn compared to unmodified biomass. Our data demonstrate an engineering strategy to overproduce DHBA in corn that can facilitate sustainable manufacturing of other valuable bioproducts using stover as a feedstock.
2-pyrone-4,6-dicarboxylate↗
Hydro-scaling of direct-drive cylindrical implosions at the OMEGA and the National Ignition Facility
Deceleration-phase Rayleigh–Taylor instability (RTI) growth during inertial confinement fusion capsule implosions significantly affects the performance as it mixes cold ablator material into the fuel. Precise measurements of such instability growth are essential for both validating the existing simulation codes and improving our predictive capability. RTI measurements on the inner surface of a spherical shell are limited and are often inferred indirectly at limited convergence. In contrast, cylindrical implosions allow for direct diagnostic access to the converging interface by imaging down the cylinder axis while retaining the effects of convergence. We have performed direct-drive cylindrical implosion experiments at both the OMEGA and the NIF laser facilities using scaled targets. RTI growth is demonstrated to be scale-invariant between the cylindrical targets at OMEGA and similar targets at the NIF, which are scaled up by a factor of three in the radial dimension. Single-mode (m = 0) instability growth factors of ~14 are measured at a convergence ratio (CR) ~ 2.5 with nearly identical mode growth at both scales. The measurements are in agreement with xRAGE radiation-hydrodynamics simulations. In addition, we have developed the Bayesian-inference-engine method to account for the variations in the target alignment, magnification, and the parallax effect in the measurement, allowing a more precise comparison between the experimental data and the simulations.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Effects of Turbulence and Temperature Fluctuations on Knock Development in an Ethanol/Air Mixture
The effects of turbulence on knock development and intensity for a thermally inhomogeneous stoichiometric ethanol/air mixture at a representative end-gas autoignition condition in internal combustion engines are investigated using direct numerical simulations with a skeletal reaction mechanism. Two- and three-dimensional simulations are performed by varying the most energetic length scale of temperature, \(l_T\) , and its relative ratio with the most energetic length scale of turbulence, \(l_T/l_e\) , together with two different levels of the turbulent velocity fluctuation, \(u'\) . It is found that \(l_T\) / \(l_e\) and the ratio of ignition delay time to eddy-turnover time, \(\tau _{ig}/\tau _t\) , are the key parameters that control the detonation development. An increase in either \(l_T\) or \(l_e\) enhances the detonation propensity by allowing a longer run-up distance for the detonation development. The characteristic length scale of the temperature field, \(l_T\) , is significantly modified by high turbulence intensity achieved by a large \(l_e\) and \(u'\) . The intense turbulence mixing effectively distributes the initial temperature field to broader scales to support the developing detonation waves, thereby increasing the likelihood of the detonation formation. On the contrary, high turbulence intensity with a short mixing time scale, achieved by a small \(l_e\) and a large \(u'\) , reduces the super-knock intensity attributed to the finer broken-up structures of detonation waves. Either \(\tau _{ig}/\tau _t\) less than unity or \(l_e = l_T\) even with a large \(u'\) is found to have no significant effect on super-knock mitigation. Finally, high turbulent intensity may induce high-pressure spikes comparable to the von Neumann spike. Overall, increased temperature and pressure by combustion heating, noticeably after the peak of heat release rate, significantly enhance the collision and interaction of multiple emerging autoignition fronts near the ending combustion process, resulting in localized high-pressure spikes.
42 ENGINEERING↗
Uncovering Atomic;#8208;Scale Stability and Reactivity in Engineered Zinc Oxide Electrocatalysts for
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Daiyan, Rahman↗
Measurement of Contact Resistivity In Symmetric Polycrystalline Si/SiO x /Monocrystalline Si Test Structures Using Variable Light Illumination
While different methods exist to determine the contact resistivity in semiconductor devices, these methods are limited to measurement of the majority carrier contacts. The measurement of p‐ or n‐type contacts on n‐ or p‐type crystalline silicon, respectively, is challenging due to the blocking diode formed by the p–n junction. In this article, we address this problem for tunneling oxide passivating contacts used in high‐efficiency Si solar cells. We propose a universal method to extract contact resistivity on symmetric test structures with polycrystalline silicon on SiO x (poly‐Si/SiO x ) passivating contacts under illumination, both for p–n and high–low‐junction passivated contacts. In this method, we demonstrate that the total contact resistance of each cell grid finger to the base wafer is governed by its effective contact area, defined by the transfer length extending from both sides of the finger. Therefore, the grid contact resistance of a poly‐Si contact depends on the ratio of the doped poly‐Si sheet resistance to the tunneling contact resistivity.
14 SOLAR ENERGY↗
Metals Coprecipitation with Barite: Nano-XRF Observation of Enhanced Strontium Incorporation
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99 GENERAL AND MISCELLANEOUS↗
Pareto Optimal and Dual-Objective Geometric and Structural Design of an Underwater Kite for Closed-Loop Flight Performance
This paper presents the formulation and results for a control-aware optimization of the combined geometric and structural design of an energy-harvesting underwater kite. Because kite-based energy-harvesting systems, both airborne and underwater, possess strong coupling between closed-loop flight control, geometric design, and structural design, consideration of all three facets of the design within a single codesign framework is highly desirable. However, while prior literature has addressed one or two attributes of the design at a time, this work constitutes the first comprehensive effort aimed at addressing all three. In particular, focusing on the goals of power maximization and mass minimization, we present a codesign formulation that fuses a geometric optimization tool, structural optimization tool, and closed-loop flight efficiency map. The resulting integrated codesign tool is used to address two mathematical optimization formulations that exhibit subtle differences: a Pareto optimal formulation and a dual-objective formulation that focuses on a weighted power-to-mass ratio as the techno-economic metric of merit. Further, based on the resulting geometric and structural designs, using a mediumfidelity closed-loop simulation tool, the proposed formulation is shown to achieve more than three times the powerto-mass ratio of a previously published, unoptimized benchmark design.
42 ENGINEERING↗
Biocatalytic Carboxylic Acid Reduction and Transamination in Cell‐Free Lysates at High Substrate Loading
Chemoselective reduction of stable carboxylic acids to reactive aldehydes is of interest across many industries. While carboxylic acid reductases (CARs) are promising biocatalysts for this chemistry, poor chemoselectivity and low yield are commonly obtained when using less expensive crude lysate preparations and prerequisite ATP and NADPH regeneration systems. Here, in this work, we developed a highly chemoselective multienzyme cascade featuring a CAR and an ω-transaminase (TA) in crude lysate format, with conversion of the dicarboxylic acid terephthalic acid (TPA) into the diamine para -xylylenediamine (pXDA) as the model chemistry. We improved chemoselectivity for pXDA using engineered aldehyde-stabilizing Escherichia coli strains, though desired product yields remained modest. We next found that CAR activity was limited at high substrate loadings and overcame this bottleneck by modulating the ratio of polyphosphate (polyP 6 ) to Mg 2+ , enabling volumetric scaling and increased substrate loading up to 50 mM TPA. We then showcased the portability of this platform across substrates, resulting in the synthesis of four other high-value amines from carboxylate precursors. The combination of high carboxyl group turnover, up to 93.5 mM under the tested conditions, and the simplicity of crude enzyme preparation is a promising platform for sustainable functional group interconversion.
60 APPLIED LIFE SCIENCES↗
Structure and dynamics of ethane confined in silica nanopores in the presence of CO 2
Fundamental understanding of the subcritical/supercritical behavior of key hydrocarbon species inside nano-porous matrices at elevated pressure and temperature is less developed compared to bulk fluids, but this knowledge is of great importance for chemical and energy engineering industries. This study explores in detail the structure and dynamics of ethane (C 2 H 6 ) fluid confined in silica nanopores, with a focus on the effects of pressure and different ratios of C 2 H 6 and CO 2 at non-ambient temperature. Quasi-elastic neutron scattering (QENS) experiments were carried out for the pure C 2 H 6 , C 2 H 6 :CO 2 = 3:1, and 1:3 mixed fluids confined in 4-nm cylindrical silica pores at three different pressures (30 bars, 65 bars, and 100 bars) at 323 K. Two Lorentzian functions were required to fit the spectra, corresponding to fast and slow translational motions. No localized motions (rotations and vibrations) were detected. Higher pressures resulted in hindrances of the diffusivity of C 2 H 6 molecules in all systems investigated. Pore size was found to be an important factor, i.e., the dynamics of confined C 2 H 6 is more restricted in smaller pores compared to the larger pores used in previous studies. Molecular dynamics simulations were performed to complement the QENS experiment at 65 bars, providing supportive structure information and comparable dynamic information. The simulations indicate that CO 2 molecules are more strongly attracted to the pore surface compared to C 2 H 6 . The C 2 H 6 molecules interacting with or near the pore surface form a dense first layer (L1) close to the pore surface and a second less dense layer (L2) extending into the pore center. Both the experiments and simulations revealed the role that CO 2 molecules play in enhancing C 2 H 6 diffusion (“molecular lubrication”) at high CO 2 :C 2 H 6 ratios. The energy scales of the two dynamic components, fast and slow, quantified by both techniques, are in very good agreement. Herein, the simulations identified the fast component as the main contributor to the dynamics. Molecule motions in the L2 region are mostly responsible for the dynamics (fast and slow) that can be detected by the instrument.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗