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At least 1,369 records · Page 76

Magnetic-field-induced vortex-lattice transition in HgBa 2 CuO 4 + δ

Measurements of the 17 O nuclear magnetic resonance (NMR) quadrupolar spectrum of apical oxygen in HgBa 2 CuO 4+δ were performed over a range of magnetic fields from 6.4–30 T in the superconducting state. Oxygen-isotope-exchanged single crystals were investigated with doping corresponding to superconducting transition temperatures from 74 K underdoped, to 78 K overdoped. The apical oxygen site was chosen since its NMR spectrum has narrow quadrupolar satellites that are well separated from any other resonance. Nonvortex contributions to the spectra can be deconvolved in the time domain to determine the local magnetic field distribution from the vortices. Numerical analysis using Brandt's Ginzburg-Landau theory was used to find structural parameters of the vortex lattice, penetration depth, and coherence length as a function of magnetic field in the vortex solid phase. From this analysis we report a vortex structural transition near 15 T from an oblique lattice with an opening angle of 73° at low magnetic fields to a triangular lattice with 60° stabilized at high field. The temperature for onset of vortex dynamics has been identified from spin-spin relaxation. This is independent of the magnetic field at sufficiently high magnetic field similar to that reported for YBa 2 Cu 3 O 7 and Bi 2 Sr 2 CaCu 2 O 8+δ and is correlated with mass anisotropy of the material. Here, this behavior is accounted for theoretically only in the limit of very high anisotropy.

36 MATERIALS SCIENCE↗

A Data Analysis Center for Electromagnetic and Hadronic Interaction. Products of the DAC members

The Data Analysis Center (DAC) of the Center for Nuclear Studies (CNS) at the George Washington University (GW) has made significant progress in its program to enhance and expand the partial-wave (and multipole) analyses of fundamental two- and three-body reactions (such as pion-nucleon, photon-nucleon, and nucleon-nucleon scattering) by maintaining and augmenting the analysis codes and databases associated with these reactions. These efforts provide guidance to experimental groups at the international level, forming an important link between theory and experiment. A renaissance in light hadron spectroscopy is underway as a continuous stream of polarization data issues from existing precision electromagnetic facilities and the coming Jefferson Lab 12 GeV Upgrade. Our principal goals have been focused on supporting the national N* resonance physics program. We have also continued to study topics more generally related to the problems associated with partial-wave analysis. On the Experimental side of the CNS DAC. Its primary goal is the enhancement of the body of data necessary for our analyses of fundamental γ - N reactions. We perform experiments that study the dynamics responsible for the internal structure of the nucleon and its excitations. Our principal focus is on the N* programs at JLab and MAMI. At JLab we study spin-polarization observables using polarized photons, protons and neutrons and yielding charged final states. Similarly at MAMI we study neutral meson photoproduction off polarized protons and neutrons. We use the Crystal Ball and TAPS spectrometers (CBT) to detect photons and neutrons to measure the photoproduction of π0, η, 2π0, π0η, and K0 off the neutron. The CBT program complements our program at JLab, which studies reactions resulting in charged final states. We are also involved in a renewed effort to make neutral pion photoproduction measurements close to threshold at Mainz. In addition to the programs underway, we are contributing to the future by participation in preparations for the coming JLab 12 GeV Upgrade. GW students are involved in tests of the detectors proposed to be used with CLAS12, i.e., for the CentralTime-of-Flight Barrel (CTOF). WJB is heavily involved in the MUSE quest at PSI to solve the Proton Radius Puzzle.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Numerical Methods to Evaluate Hyperelastic Transducers: Hexagonal Distributed Embedded Energy Converters

Hexagonal distributed embedded energy converters, also known as hexDEECs, are centimeter-scale energy transducers that leverage variable capacitance to generate electricity when their hyperelastic structure is dynamically deformed. To better understand, characterize, and optimize hexDEEC designs, a series of numerical methods and techniques were developed to model the hyperelastic mechanics of hexDEECs, electrostatic properties, and electricity generation characteristics. The numerical methods developed for the hyperelastic structural analysis were corroborated by empirical results from another study, and the models and equations for capacitance, electrostatic forces, and electrical potential energy were derived from fundamental electrostatic equations. These methods and techniques were implemented within the STAR-CCM+ multiphysics software Version 2020.3 (15.06.008) environment. Results from this analysis revealed methodologies and techniques necessary to model the energy converters, which will enable future exploration and optimization of more specific designs and corresponding applications.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Revisiting the Al/Al 2 O 3 Interface: Coherent Interfaces and Misfit Accommodation

We report the coherent and semi-coherent Al/α-Al 2 O 3 interfaces using molecular dynamics simulations with a mixed, metallic-ionic atomistic model. For the coherent interfaces, both Al-terminated and O-terminated nonstoichiometric interfaces have been studied and their relative stability has been established. To understand the misfit accommodation at the semi-coherent interface, a 1-dimensional (1D) misfit dislocation model and a 2-dimensional (2D) dislocation network model have been studied. For the latter case, our analysis reveals an interface dislocation structure with a network of three sets of parallel dislocations, each with pure-edge character, giving rise to a pattern of coherent and stacking-fault-like regions at the interface. Structural relaxation at elevated temperatures leads to a further change of the dislocation pattern, which can be understood in terms of a competition between the stacking fault energy and the dislocation interaction energy at the interface. In conclusion, our results are expected to serve as an input for the subsequent dislocation dynamics models to understand and predict the macroscopic mechanical behavior of Al/α-Al 2 O 3 composite heterostructures.

36 MATERIALS SCIENCE↗

Kinetic Alfvén wave turbulence and formation of localized structures

This work presents non-linear interaction of magnetosonic wave with kinetic Alfvén wave for intermediate β-plasma (m{sub e}/m{sub i}≪β≪1). A set of dimensionless equations have been developed for analysis by considering ponderomotive force due to pump kinetic Alfvén wave in the dynamics of magnetosonic wave. Stability analysis has been done to study modulational instability or linear growth rate. Further, numerical simulation has been carried out to study the nonlinear stage of instability and resulting power spectrum applicable to solar wind around 1 AU. Due to the nonlinearity, background density of magnetosonic wave gets modified which results in localization of kinetic Alfvén wave. From the obtained results, we observed that spectral index follows k{sup −3.0}, consistent with observation received by Cluster spacecraft for the solar wind around 1 AU. The result shows the steepening of power spectrum which may be responsible for heating and acceleration of plasma particles in solar wind.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Systematic analysis of protein–detergent complexes applying dynamic light scattering to optimize solutions for crystallization trials

Application of in situ dynamic light scattering to solutions of protein–detergent complexes permits characterization of these complexes in samples as small as 2 µl in volume. Detergents are widely used for the isolation and solubilization of membrane proteins to support crystallization and structure determination. Detergents are amphiphilic molecules that form micelles once the characteristic critical micelle concentration (CMC) is achieved and can solubilize membrane proteins by the formation of micelles around them. The results are presented of a study of micelle formation observed by in situ dynamic light-scattering (DLS) analyses performed on selected detergent solutions using a newly designed advanced hardware device. DLS was initially applied in situ to detergent samples with a total volume of approximately 2 µl. When measured with DLS, pure detergents show a monodisperse radial distribution in water at concentrations exceeding the CMC. A series of all-transn-alkyl-β-d-maltopyranosides, from n-hexyl to n-tetradecyl, were used in the investigations. The results obtained verify that the application of DLS in situ is capable of distinguishing differences in the hydrodynamic radii of micelles formed by detergents differing in length by only a single CH{sub 2} group in their aliphatic tails. Subsequently, DLS was applied to investigate the distribution of hydrodynamic radii of membrane proteins and selected water-insoluble proteins in presence of detergent micelles. The results confirm that stable protein–detergent complexes were prepared for (i) bacteriorhodopsin and (ii) FetA in complex with a ligand as examples of transmembrane proteins. A fusion of maltose-binding protein and the Duck hepatitis B virus X protein was added to this investigation as an example of a non-membrane-associated protein with low water solubility. The increased solubility of this protein in the presence of detergent could be monitored, as well as the progress of proteolytic cleavage to separate the fusion partners. This study demonstrates the potential of in situ DLS to optimize solutions of protein–detergent complexes for crystallization applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Single-shot structural analysis by high-energy X-ray diffraction using an ultrashort all-optical source

High-energy X-rays (HEX-rays) with photon energies on order of 100 keV have attractive characteristics, such as comparably low absorption, high spatial resolution and the ability to access inner-shell states of heavy atoms. These properties are advantageous for many applications ranging from studies of bulk materials to the investigation of materials in extreme conditions. Ultrafast X-ray diffraction allows the direct imaging of atomic dynamics simultaneously on its natural time and length scale. However, using HEX-rays for ultrafast studies has been limited due to the lack of sources that can generate pulses of sufficiently short (femtosecond) duration in this wavelength range. Here we show single-crystal diffraction using ultrashort ~90 keV HEX-ray pulses generated by an all-optical source based on inverse Compton scattering. We also demonstrate a method for measuring the crystal lattice spacing in a single shot that contains only ~10 5 photons in a spectral bandwidth of ~50% full width at half maximum (FWHM). Our approach allows us to obtain structural information from the full X-ray spectrum. As target we use a cylindrically bent Ge crystal in Laue transmission geometry. As a result, this experiment constitutes a first step towards measurements of ultrafast atomic dynamics using femtosecond HEX-ray pulses.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Molecular dynamics simulation studies of structural and dynamical properties of rapidly quenched Al

The structural and dynamical properties of rapidly quenched Al are studied by molecular dynamics simulations. The pair-correlation function of high temperature liquid Al agrees well with the experimental results. Different cooling rates are applied with high cooling rates leading to glass formation, while low cooling rates leading to crystallization. The local structures are characterized by Honeycutt–Andersen indices and Voronoi tessellation analysis. The results show that for high cooling rates, the local structures of the liquid and glassy Al are predominated by icosahedral clusters, together with considerable amount of face-centered cubic and hexagonal close packed short-range orders. These short-range order results are further confirmed using the recently developed atomic cluster alignment method. Moreover, the atomic cluster alignment clearly shows the crystal nucleation process in supercooled liquid of Al. Finally, the mean square displacement for the liquid is also analyzed, and the corresponding diffusion coefficient as a function of temperature is calculated.

36 MATERIALS SCIENCE↗

Quality Control Analysis in Real-time (QC-ART): A Tool for Real-time Quality Control Assessment of Mass Spectrometry-based Proteomics Data

Liquid chromatography-mass spectrometry (LC-MS)-based proteomics studies of large sample cohorts can easily require from months to years to complete. Acquiring consistent, high-quality data in such large-scale studies is challenging because of normal variations in instrumentation performance over time, as well as artifacts introduced by the samples themselves, such as those due to collection, storage and processing. Existing quality control methods for proteomics data primarily focus on post-hoc analysis to remove low-quality data that would degrade downstream statistics; they are not designed to evaluate the data in near real-time, which would allow for interventions as soon as deviations in data quality are detected. In addition to flagging analyses that demonstrate outlier behavior, evaluating how the data structure changes over time can aide in understanding typical instrument performance or identify issues such as a degradation in data quality due to the need for instrument cleaning and/or re-calibration. To address this gap for proteomics, we developed Quality Control Analysis in Real-Time (QC-ART), a tool for evaluating data as they are acquired in order to dynamically flag potential issues with instrument performance or sample quality. QC-ART has similar accuracy as standard post-hoc analysis methods with the additional benefit of real-time analysis. We demonstrate the utility and performance of QC-ART in identifying deviations in data quality due to both instrument and sample issues in near real-time for LC-MS-based plasma proteomics analyses of a sample subset of The Environmental Determinants of Diabetes in the Young cohort. We also present a case where QC-ART facilitated the identification of oxidative modifications, which are often underappreciated in proteomic experiments.

Stanfill, Bryan A.↗

Oxidation State and Surface Reconstruction of Cu under CO 2 Reduction Conditions from In Situ X-ray Characterization

The electrochemical CO 2 reduction reaction (CO 2 RR) using Cu-based catalysts holds great potential for producing valuable multi-carbon products from renewable energy. However, the chemical and structural state of Cu catalyst surfaces during the CO 2 RR remains a matter of debate. In this paper, we show the structural evolution of the near-surface region of polycrystalline Cu electrodes under in situ conditions through a combination of grazing incidence X-ray absorption spectroscopy (GIXAS) and X-ray diffraction (GIXRD). The in situ GIXAS reveals that the surface oxide layer is fully reduced to metallic Cu before the onset potential for CO 2 RR, and the catalyst maintains the metallic state across the potentials relevant to the CO 2 RR. We also find a preferential surface reconstruction of the polycrystalline Cu surface toward (100) facets in the presence of CO 2 . Quantitative analysis of the reconstruction profiles reveals that the degree of reconstruction increases with increasingly negative applied potentials, and it persists when the applied potential returns to more positive values. These findings show that the surface of Cu electrocatalysts is dynamic during the CO 2 RR, and emphasize the importance of in situ characterization to understand the surface structure and its role in electrocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A comparison between residential relocation timing of Sydney and Chicago residents: A Bayesian survival analysis

We report that understanding households' behaviour in residential relocation timing is of great importance in the field of transport engineering and economics. This research aims to develop a residential relocation model by considering the potential dynamic impacts of other households' decisions and variables, including economic and demographic attributes, housing features, intra-household decision-making structures, travel mode choice, and other life-course attributes. A multivariate parametric survival model with both fixed and time-varying covariates is developed. To the best of the authors' knowledge, this study is the first paper in the literature of residential relocation timing to propose the use of a Bayesian model in contrast to the widely used classic frequentist approach and have conducted a discussion on its advantages. An emerging residential relocation dataset collected for two cities in Australia and the USA (Sydney and Chicago cities) has been used, which covers residence, vehicle ownership, occupation, education, economic and demographic attributes of respondents. A comprehensive comparison between the results of two cities and a comparison between two Bayesian and frequentist approaches are made. This study confirms the impact of life-course variables, intra-household decision-making behaviours, and sociodemographic attributes on home mobility. According to the model outputs, the accelerating or decelerating impact of explanatory variables on the relocation timing has been almost the same in the two cities. The Bayesian model was confirmed to have some advantages over the frequentist model, including being straightforward to interpret, availability of making inferences on the results, and ease of handling complex models, and optimisation convergence complexities.

99 GENERAL AND MISCELLANEOUS↗

Zonal Soil Type Determines Soil Microbial Responses to Maize Cropping and Fertilization

Microbial communities are essential drivers of soil functional processes such as nitrification and heterotrophic respiration. Although there is initial evidence revealing the importance of soil type in shaping microbial communities, there has been no in-depth, comprehensive survey to robustly establish it as a major determinant of microbial community composition, functional gene structure, or ecosystem functioning. We examined bacterial and fungal community structures using Illumina sequencing, microbial functional genes using GeoChip, microbial biomass using phospholipid fatty acid analysis, as well as functional processes of soil nitrification potential and CO 2 efflux. We demonstrated the critical role of soil type in determining microbial responses to land use changes at the continental level. Our findings underscore the inherent difficulty in generalizing ecosystem responses across landscapes and suggest that assessments of community feedback must take soil types into consideration. Soil types heavily influence ecological dynamics. It remains controversial to what extent soil types shape microbial responses to land management changes, largely due to lack of in-depth comparison across various soil types. Here, we collected samples from three major zonal soil types spanning from cold temperate to subtropical climate zones. We examined bacterial and fungal community structures, as well as microbial functional genes. Different soil types had distinct microbial biomass levels and community compositions. Five years of maize cropping (growing corn or maize) changed the bacterial community composition of the Ultisol soil type and the fungal composition of the Mollisol soil type but had little effect on the microbial composition of the Inceptisol soil type. Meanwhile, 5 years of fertilization resulted in soil acidification. Microbial compositions of the Mollisol and Ultisol, but not the Inceptisol, were changed and correlated ( P < 0.05) with soil pH. These results demonstrated the critical role of soil type in determining microbial responses to land management changes. We also found that soil nitrification potentials correlated with the total abundance of nitrifiers and that soil heterotrophic respiration correlated with the total abundance of carbon degradation genes, suggesting that changes in microbial community structure had altered ecosystem processes. Microbial communities are essential drivers of soil functional processes such as nitrification and heterotrophic respiration. Although there is initial evidence revealing the importance of soil type in shaping microbial communities, there has been no in-depth, comprehensive survey to robustly establish it as a major determinant of microbial community composition, functional gene structure, or ecosystem functioning. We examined bacterial and fungal community structures using Illumina sequencing, microbial functional genes using GeoChip, microbial biomass using phospholipid fatty acid analysis, as well as functional processes of soil nitrification potential and CO 2 efflux. We demonstrated the critical role of soil type in determining microbial responses to land use changes at the continental level. Our findings underscore the inherent difficulty in generalizing ecosystem responses across landscapes and suggest that assessments of community feedback must take soil types into consideration.

59 BASIC BIOLOGICAL SCIENCES↗

Fire affects the taxonomic and functional composition of soil microbial communities, with cascading effects on grassland ecosystem functioning

Fire is a crucial event regulating the structure and functioning of many ecosystems. Yet few studies have focused on how fire affects taxonomic and functional diversities of soil microbial communities, along with changes in plant communities and soil carbon (C) and nitrogen (N) dynamics. Here, we analyze these effects in a grassland ecosystem 9 months after an experimental fire at the Jasper Ridge Global Change Experiment site in California, USA. Fire altered soil microbial communities considerably, with community assembly process analysis showing that environmental selection pressure was higher in burned sites. However, a small subset of highly connected taxa was able to withstand the disturbance. In addition, fire decreased the relative abundances of most functional genes associated with C degradation and N cycling, implicating a slowdown of microbial processes linked to soil C and N dynamics. In contrast, fire stimulated above- and belowground plant growth, likely enhancing plant-microbe competition for soil inorganic N, which was reduced by a factor of about 2. To synthesize those findings, we performed structural equation modeling, which showed that plants but not microbial communities were responsible for significantly higher soil respiration rates in burned sites. Together, our results demonstrate that fire 'reboots' the grassland ecosystem by differentially regulating plant and soil microbial communities, leading to significant changes in soil C and N dynamics.

54 ENVIRONMENTAL SCIENCES↗

Vibrational dynamics and band structure of methyl-terminated Ge(111)

A combined synthesis, experiment, and theory approach, using elastic and inelastic helium atom scattering along with ab initio density functional perturbation theory, has been used to investigate the vibrational dynamics and band structure of a recently synthesized organic-functionalized semiconductor interface. Specifically, the thermal properties and lattice dynamics of the underlying Ge(111) semiconductor crystal in the presence of a commensurate (1 × 1) methyl adlayer were defined for atomically flat methylated Ge(111) surfaces. The mean-square atomic displacements were evaluated by analysis of the thermal attenuation of the elastic He diffraction intensities using the Debye-Waller model, revealing an interface with hybrid characteristics. The methyl adlayer vibrational modes are coupled with the Ge(111) substrate, resulting in significantly softer in-plane motion relative to rigid motion in the surface normal. Inelastic helium time-of-flight measurements revealed the excitations of the Rayleigh wave across the surface Brillouin zone, and such measurements were in agreement with the dispersion curves that were produced using density functional perturbation theory. The dispersion relations for H-Ge(111) indicated that a deviation in energy and lineshape for the Rayleigh wave was present along the nearest-neighbor direction. The effects of mass loading, as determined by calculations for CD{sub 3}-Ge(111), as well as by force constants, were less significant than the hybridization between the Rayleigh wave and methyl adlayer librations. The presence of mutually similar hybridization effects for CH{sub 3}-Ge(111) and CH{sub 3}-Si(111) surfaces extends the understanding of the relationship between the vibrational dynamics and the band structure of various semiconductor surfaces that have been functionalized with organic overlayers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Colloidal Nafion Particles: Are Cylinders Ubiquitous?

Colloidal Nafion morphology plays a critical role in determining the performance of fuel cells and electrolyzers. While small-angle neutron scattering (SANS) studies previously described Nafion in liquid media as dispersed cylinders, the analysis remains nonunique with multiple possible morphological descriptions of the data. Here, using SANS and all-atomistic molecular dynamics, we confirm that Nafion morphology in liquid media differs substantially depending on dispersing agent and dispersion method. H + Nafion dispersed in N-methyl pyrrolidone forms swollen cluster particles with physically cross-linked ionic groups. Scattering profiles from dispersed Nafion membrane have a large structure factor feature not observed for redispersed Nafion D-521. H + Nafion dispersed in water has a highly elongated cylindrical morphology (radius = 10 ± 1.5 Å, height = 358 ± 4.7 Å) with fully dissociated and solvated sulfonic acid groups on the particle wall. In conclusion, these results highlight an important discrepancy between the methods of preparing Nafion dispersions and the use of simplified analysis techniques to describe Nafion morphology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Molecular dynamics simulation of bicrystalline metal surface treatment

The paper reports the molecular dynamics simulation results on the behavior of a copper crystallite in local frictional contact. The crystallite has a perfect defect-free structure and contains a high-angle grain boundary of type Σ5. The influence of the initial structure on the specimen behavior under loading was analyzed. It is shown that nanoblocks are formed in the subsurface layer. The atomic mechanism of nanofragmentation was studied. A detailed analysis of atomic displacements in the blocks showed that the displacements are rotational. Calculations revealed that the misorientation angle of formed nanoblocks along different directions does not exceed 2 degrees.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Large eddy simulation of a reacting spray flame with multiple realizations under compression ignition engine conditions

An n-dodecane spray flame (Spray A from Engine Combustion Network) was simulated using a detailed combustion model along with a dynamic structure LES model to evaluate its performance at engine-relevant conditions and understand the transient behavior of this turbulent flame. The liquid spray was treated with a traditional Lagrangian method and the gas-phase reaction was modeled using a detailed combustion model. A 103-species skeletal mechanism was used for the n-dodecane chemical kinetic model. Significantly different flame structures and ignition processes are observed for the LES compared to those of RANS predictions. The LES data suggests that the first ignition initiates in lean mixture and propagates to rich mixture, and the main ignition happens in rich mixture, preferable less than 0.14 in mixture fraction space. LES was observed to have multiple ignition spots in the mixing layer simultaneously while the main ignition initiates in a clearly asymmetric fashion. The temporal flame development also indicates the flame stabilization mechanism is auto-ignition controlled and modulated by flame propagation. Soot predictions by LES present much better agreement with experiments compared to RANS both qualitatively and quantitatively. Multiple realizations for LES were performed to understand the realization to realization variation and to establish best practices for ensemble-averaging diesel spray flames. The relevance index analysis suggests that an average of 2 and 5 realizations can reach 99\% of similarity to the target average of 16 realizations on the temperature and mixture fraction fields, respectively. However, more realizations are necessary for OH and soot mass fraction due to their high fluctuations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Nonlinear modeling and performance analysis of cracked beam microgyroscopes

Cracks constitute a common structural defect in microelectromechanical systems that may arise during manufacturing, mechanical fatigue, or shock loading. Areas weakened by cracks increase the flexibility of the microstructure. Furthermore, depending on the crack severity, the increased flexibility can cause dramatic changes in the static and dynamic behaviors of electrically actuated MEMS. In this study, a numerical investigation of the depth and location of multiple edge cracks on the performance of beam microgyroscopes is conducted. Applying the Griffith strain energy release theorem for an edge crack, the vibrational characteristics of microgyroscopes with multiple cracks including the static deflection, natural frequencies, and mode shapes are studied analytically. Then, the differential quadrature method is employed to model the nonlinear dynamic behaviors of the cracked gyroscope system. Cracks initiated along the driving or sensing directions of the microgyroscope are found to have differing effects on its nonlinear dynamic response. This numerical study reveals that the onset of severe single cracks or a series of multiple cracks can significantly affect the sensitivity of the microgyroscope to base rotations and therefore leads to a degradation in the performance of the damaged MEMS sensor. This study also shows that a potential design approach for broadband microgyroscope systems manufactured with cracks can be proposed.

42 ENGINEERING↗