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Comparative Study of the Lateral Photovoltaic Effect in Fe{sub 3}O{sub 4}/SiO{sub 2}/n-Si and Fe{sub 3}O{sub 4}/SiO{sub 2}/p-Si Structures

The results of a comparative study of the lateral photovoltaic effect in Fe{sub 3}O{sub 4}/SiO{sub 2}/n-Si and Fe{sub 3}O{sub 4}/SiO{sub 2}/p-Si structures are presented. The lateral photovoltage reaches its maximum near the measurement contacts in both structures, but the signs of this voltage differ. As the light spot moves away from the contacts, the photovoltage varies linearly in Fe{sub 3}O{sub 4}/SiO{sub 2}/n-Si and decreases exponentially in Fe{sub 3}O{sub 4}/SiO{sub 2}/p-Si. It is found that interface states at the SiO{sub 2}/Si interface induce the photovoltage polarity inversion associated with a change in the conductivity type of silicon. An extreme thickness dependence of the photovoltage with an optimum Fe{sub 3}O{sub 4} film thickness of ~50 nm is observed in both structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Eye-Safe KGd(WO{sub 4}){sub 2} Raman Lasers: Comparative Study of Pumping of Nd:KGd(WO{sub 4}){sub 2} Lasers With {sup 4}F{sub 3/2} → {sup 4}I{sub 11/2} and {sup 4}F{sub 3/2} → {sup 4}I{sub 13/2} Working Transitions{sup **}

This is a comparative study of eye-safe extracavity KGd(WO{sub 4}){sub 2} (KGW) Raman lasers that convert multimode emission from pulsed Nd:KGW lasers operating on the {sup 4}F{sub 3/2} → {sup 4}I{sub 11/2} and {sup 4}F{sub 3/2} → {sup 4}I{sub 13/2} transitions into the third Stokes component at λ = 1500 nm and the first Stokes component at λ = 1507 or 1538 nm. For equal sizes of the Raman and laser sections of a Raman laser emitting the third Stokes component, the pulse energy is higher (~14.2 mJ) and the divergence of the Stokes beam is lower (~9.4 mrad) for a lower energy of the Nd:KGW laser (~6.7 J). For pump pulse energies of 29–34 mJ, all the Raman lasers have essentially the same optical lasing efficiency of up to 36%. In terms of the electrical energy delivered to the flashlamp, however, the overall efficiency of the Raman laser for the third Stokes component is a factor of ~1.7 higher. The duration of the Raman pulses is comparable to that of the pump pulses and is ~20 ns for the first Stokes components. The pulse in the third Stokes component is shorter by a factor of 2.5–3. Given the different pump levels and the differences in the thermallyinduced optical distortions of the Nd:KGW laser components, the energy density distribution for beams of the first Stokes components is elliptical, while that of the third Stokes components is almost circular. The possibility of simultaneous lasing at wavelengths of 1507 and 1538 nm with parallel and mutually orthogonal polarizations of the Stokes waves is demonstrated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Low temperature synthesized SrMoO4:Eu3+ nanophosphors functionalized with ethylene glycol: A comparative study of synthesize route, morphology, luminescence and annealing

Highlights: • Tetragonal SrMoO{sub 4}:Eu{sup 3+} downconverting phosphors functionalized with ethylene glycol have been synthesized via three different preparation techniques (urea hydrolysis, ammonia hydrolysis and hydrothermal methods). • For the first time, a comparative study of synthesized route, morphology, luminescence and annealing has been given in detail. • Mechanism involved in the luminescence has been discussed with the help of schematic representation, energy level diagram and chromaticity diagram. • The prepared phosphors are suitable for biological labeling due to their dispersible capacity in different liquids (ethanol, phosphate buffered saline and water). - Abstract: Tetragonal SrMoO{sub 4}:Eu{sup 3+} downconverting phosphors functionalized with ethylene glycol have been synthesized via three different preparation techniques (urea hydrolysis, ammonia hydrolysis and hydrothermal methods). The developed phosphor shows strong red photoluminescence emission via electric dipole {sup 5}D{sub 0} → {sup 7}F{sub 2} transition and other weak transitions ({sup 5}D{sub 1} → {sup 7}F{sub 1}, {sup 5}D{sub 0} → {sup 7}F{sub 1}, {sup 5}D{sub 0} → {sup 7}F{sub 3} and {sup 5}D{sub 0} → {sup 7}F{sub 4}) by using three excitation wavelengths of 260, 395 and 464 nm. For the first time, a comprehensive discussion have been given for indirect and direct excitation for as-prepared phosphor prepared by the three different techniques. The needle imbedded spherical particles, elliptical shaped particles and orange carpels shaped particles have been obtained from the urea, ammonia and hydrothermal methods, respectively. The calculated quantum yields are found to be 7.5, 6.1 and 9.3% for urea, ammonia and hydrothermal based synthesized phosphors, respectively. The prepared phosphors are suitable for biological labeling due to their dispersible ability in different liquids (ethanol, phosphate buffered saline and water).

77 NANOSCIENCE AND NANOTECHNOLOGY↗

A comparative study between real-world and laboratory accelerated aging of Cu/SSZ-13 SCR catalysts

Elucidating aging mechanisms in real-world applications is a critical component for developing and maintaining Cu/SSZ-13 SCR catalysts. To reveal gaps between laboratory accelerated aging and real-world aging, herein we report thorough comparative studies between 6 representative catalysts. Here, we apply a wide range of catalyst characterization methods, including surface area/porosity analysis, X-ray diffraction (XRD), H 2 -temperature programmed reduction, NH3-temperaure programmed desorption, solid-state nuclear magnetic resonance (NMR), in situ X-ray photoelectron (XPS) and electron paramagnetic resonance (EPR) spectroscopies, to gain atomic-level knowledge on Cu transformation under different aging protocols. We then correlate such knowledge to SCR, NH 3 /NO oxidation kinetic behavior of the catalysts. We found that sulfur aging plays the most important role in interpreting catalyst degradation during real-world application, including direct sulfur poisoning of isolated Cu II SCR active species to CuSO 4 -like species, the agglomeration of such species to multinuclear CuSO 4 clusters, and eventually, CuO formation during desulfation treatments. Such chemistries convert SCR active Cu to SCR inert Cu moieties without severely deteriorating catalyst support integrity. These characteristics are partially replicated by hydrothermal aging in the presence of SOx but are poorly mimicked by hydrothermal aging alone.

36 MATERIALS SCIENCE↗

Comparative Study of Wind Energy Potential Estimation Methods for Wind Sites in Togo and Benin (West Sub-Saharan Africa)

The characterization of wind speed distribution and the optimal assessment of wind energy potential are critical factors in selecting a suitable site for wind power plants (WPP). The Weibull distribution law has been used extensively to analyze the wind characteristics of candidate WPP sites, and to estimate the available and deliverable energy. This paper presents a comparative study of five wind energy resource assessment methods as they applied to the context of wind sites in West Sub-Saharan Africa. We investigated three numerical approaches, namely, the adaptive neuro-fuzzy inference system (ANFIS), the multilayer perceptron method (MLP), and support vector regression (SVR), to derive the distribution law of wind speeds and to optimally quantify the corresponding wind energy potential. Next, we compared these three approaches to two well-known Weibull distribution law-based methods: the empirical method of Justus (EMJ) and the maximum likelihood method (MLM). Case study results indicated that the neural network-based methods, ANFIS and MLP, yielded the most accurate distribution fits and wind energy potential estimates, and consequently, are the most recommended methods for the wind sites in Togo and Benin. The orders of magnitude of the root mean squared error (RMSE) in estimating the recoverable energy using ANFIS were, respectively, 10-4 and 10-5 for Lomé and Cotonou, while MLP achieved an RMSE order of magnitude of 10-3 for both sites.

17 WIND ENERGY↗

Comparative Study of Large Language Model Architectures on Frontier

Large language models (LLMs) have garnered significant attention in both the AI community and beyond. Among these, the Generative Pre-trained Transformer (GPT) has emerged as the dominant architecture, spawning numerous variants. However, these variants have undergone pre-training under diverse conditions, including variations in input data, data preprocessing, and training methodologies, resulting in a lack of controlled comparative studies. Here we meticulously examine two prominent open-sourced GPT architectures, GPT-NeoX and LLaMA, leveraging the computational power of Frontier, the world’s first Exascale supercomputer. Employing the same materials science text corpus and a comprehensive end-to-end pipeline, we conduct a comparative analysis of their training and downstream performance. Our efforts culminate in achieving state-of-the-art performance on a challenging materials science benchmark. Furthermore, we investigate the computation and energy efficiency, and propose a computationally efficient method for architecture design. To our knowledge, these pre-trained models represent the largest available for materials science. Our findings provide practical guidance for building LLMs on HPC platforms.

Yin, Junqi↗

Comparative Study of the Nernst–Ettingshausen Coefficient in the Normal Phase in the Y{sub 1 –} {sub x}Pr{sub x}Ba{sub 2}Cu{sub 3}O{sub y} and Y{sub 0.85 –} {sub x}Pr{sub x}Ca{sub 0.15}Ba{sub 2}Cu{sub 3}O{sub y} Systems

The results of the comparative study of the modification of the temperature dependences of the Nernst–Ettingshausen coefficient Q in the normal phase of two series of the samples of the Y{sub 1 –} {sub x}Pr{sub x}Ba{sub 2}Cu{sub 3}O{sub y} and Y{sub 0.85 –} {sub x}Pr{sub x}Ca{sub 0.15}Ba{sub 2}Cu{sub 3}O{sub y} compositions due to praseodymium doping are presented. The specific features of dependences Q(T) and Q{sub 300 K}(T) appeared as additional calcium ions exist in the YBa{sub 2}Cu{sub 3}O{sub y} lattice have been revealed and analyzed. It is shown that dependences Q(T) and the temperature dependences of the thermopower coefficient obtained for the same samples previously are completely described in terms of the narrow-band model for both systems under study. The charge carrier mobilities and the degrees of asymmetry of the dispersion law are determined using a quantitative analysis of the experimental data. It is shown that the existence of additional calcium ions in the lattice does not influence a change in the asymmetry of the dispersion law with an increase in the praseodymium content, but strongly influences the character of changing the mobility. The found dependence of the mobility on the level of doping in the two systems and the observed difference in the characters of the changes in the absolute values of the thermopower coefficient and the Nernst–Ettingshausen coefficient in the Y{sub 0.85 –} {sub x}Pr{sub x}Ca{sub 0.15}Ba{sub 2}Cu{sub 3}O{sub y} system are explained on the basis of the analysis of the mechanisms of influence of the energy spectrum parameters on the charge carrier mobility in the YBa{sub 2}Cu{sub 3}O{sub y} system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Comparative study of spectral broadening and few-cycle compression of Yb:KGW laser pulses in gas-filled hollow-core fibers

While industrial-grade Yb-based amplifiers have become very prevalent, their limited gain bandwidth has created a large demand for robust spectral broadening techniques that allow for few-cycle pulse compression. In this work, we perform a comparative study between several atomic and molecular gases as media for spectral broadening in a hollow-core fiber geometry. Exploiting nonlinearities such as self-phase modulation, self-steepening, and stimulated Raman scattering, we explore the extent of spectral broadening and its dependence on gas pressure, the critical power for self-focusing, and the optimal regime for few-cycle pulse compression. Using a 3-mJ, 200-fs input laser pulses, we achieve 17 fs, few-cycle pulses with 80% fiber energy transmission efficiency. The optimal parameters can be scaled for higher or lower input pulse energies with appropriate gas parameters and fiber geometry.

Shalaby, Islam (ORCID:0000000332846636)↗

Water-Oil Displacement in Shale: New Insights from a Comparative Study Integrating Imbibition Tests and Multiscale Imaging

Water-oil displacement is an important process that occurs in a shale matrix after hydraulic fracturing and in water-based enhanced oil recovery. Current understanding of this displacement process is limited because of the complicated pore structure and surface properties in shale. In this work, this process and its controlling factors are investigated through a comparative study of three shale samples that have different types of pore systems and wettability. Here, an integrated method of imbibition and multiscale imaging was applied, and a modified oleic tracer that can better represent oil flow was used in imbibition testing and micro-computed tomography (CT) imaging. Scanning electron microscope (SEM) pore characterization was then performed under high magnification with guidance from the micro-CT images showing the changes caused by oil or water imbibition. New insights were obtained on the importance of both wettability and pore size effect on oil recovery and the distribution of residual oil after water-oil displacement. Connectivity of pores with different wettability is also discussed based on 3D analysis and SEM pore characterization. Collectively, these new findings improve the understanding of the complicated process of water-oil displacement and the role of influencing factors. Important implications for improved oil recovery strategy in shale are discussed for different types of reservoir rocks. The integrated imaging and imbibition technique provides a new path for further investigation of improved oil recovery in shale.

04 OIL SHALES AND TAR SANDS↗

A Comparative Study on Representativeness and Stochastic Efficacy of Miniature Tensile Specimen Testing

Here, in this article, a miniature dog bone tensile coupon design was tested against the existing ASTM standard specimen design. Specimens were prepared from commercially sourced austenitic stainless steel 304 alloy, and a defect-ridden additively manufactured 304L alloy was studied. By utilizing a tensile specimen design that is 1/230th volume of the smallest ASTM E8-04(2016), Standard Test Methods for Tension Testing of Metallic Materials, dog bone specimen, coupled to a digital image correlation (DIC) setup, case studies were performed to compare tensile property measurements and strain field evolution. Whereas yield strength measurements were observed to be similar, post-yield, the ultimate strength measurements and ductility measurements from the miniature specimens were observed to be higher than the ASTM specimen design. Although the strength measurements were comparable, the strain evolution was found to differ in the miniature specimens. Studies to assess effects of varying thickness and defect population were also pursued on the miniature tensile specimen. From the DIC strain field estimations, the peak local strain values at ultimate tensile strength were observed to be increasing with reducing specimen thickness. Testing of defect ridden stainless steel revealed the sensitivity to failure through strain localization and the influence of defect size was captured in the strength measurements.

36 MATERIALS SCIENCE↗

Comparative Study of Vinylene Carbonate and Lithium Difluoro(oxalate)borate Additives in a SiO x /Graphite Anode Lithium-Ion Battery in the Presence of Fluoroethylene Carbonate

The SiO x /graphite composite is recognized as a promising anode material for lithium-ion batteries (LIBs), owing to the high theoretical capacity of SiO x combined with the excellent stability of graphite. However, the inherent disadvantage of volume expansion in silicon-based anodes places significant challenges on the solid electrolyte interphase (SEI) and severely degrades the electrochemical performance. Rational formulation of electrolyte, including its additives, is crucial in accommodating and optimizing the composition of the SEI and enhancing the cell performance. In this work, we present a comparative study of vinylene carbonate (VC) and lithium difluoro(oxalate)borate (LiDFOB) additives combined with fluoroethylene carbonate (FEC) in the electrolyte for SiO x /graphite∥LiNi 1–x–y–z Co x Mn y Al z O 2 full cells. VC outperformed LiDFOB as an additive, delivering higher capacity cycling, higher Coulombic efficiency, and better cycle stability up to 400 cycles. XPS and impedance analyses reveal that LiDFOB contributed to SEI/CEI with both a lower proportion of LiF and a higher proportion of poly(VC), which tended to produce higher cell impedance. XRD and XANES further indicated that using the LiDFOB additive, the NCMA cycled to a shallower degree than that of the VC additive. Although the VC additive maintained a higher capacity up to 400 cycles, microstrain and SEM analyses show a higher strained NCMA along with clear evidence of cracking over the surface of the NCMA particle in VC-based electrolyte but not in LiDFOB. In conclusion, this suggests that the negative influence of LiDFOB at the anode (inferior SEI) supersedes the negative impact of both a cracked NCMA and a deeper cycled NCMA and SiO x -based anode.

36 MATERIALS SCIENCE↗

A comparative study of shear band tracking strategies in three-dimensional finite elements with embedded weak discontinuities

We present a computational framework for the treatment of shear localization in metallic materials under dynamic loading, based on the integration of a shear band tracking strategy into an explicit 3D finite element formulation with embedded weak discontinuities. Within this computational framework, an embedded shear band’s mid-surface is represented by an iso-surface of a level set function, which is obtained by solving a heatconduction type boundary value problem (BVP). The solution of this BVP is carried out either globally over the entire problem domain, or locally at the level of individual elements in the mesh. In this paper, we present a detailed comparison of these global and local algorithmic implementations of the shear band tracking strategy. Numerical results obtained using these two implementations, and using a simplified formulation without shear band tracking, are presented and compared. Moreover, we compare the computational efficiency and parallel scaling performance of the local and global implementations. This comparative study shows that both implementations can simulate the initiation of two independent shear bands and their propagation past each other without merging, whereas only the global implementation can successfully simulate the merging of two branches of a single shear band. This study also confirms that the global implementation is more computationally intensive, since it requires a global system of linear equations associated with the level set BVP to be solved at each time step. Both implementations exhibit very good scalability in domain decomposition-based parallel simulations.

36 MATERIALS SCIENCE↗

A comparative study of two-way and offline coupled WRF v3.4 and CMAQ v5.0.2 over the contiguous US: performance evaluation and impacts of chemistry–meteorology feedbacks on air quality

The two-way coupled Weather Research and Forecasting and Community Multiscale Air Quality (WRF-CMAQ) model has been developed to more realistically represent the atmosphere by accounting for complex chemistry–meteorology feedbacks. In this study, we present a comparative analysis of two-way (with consideration of both aerosol direct and indirect effects) and offline coupled WRF v3.4 and CMAQ v5.0.2 over the contiguous US. Long-term (5 years from 2008 to 2012) simulations using WRF-CMAQ with both offline and two-way coupling modes are carried out with anthropogenic emissions based on multiple years of the U.S. National Emission Inventory and chemical initial and boundary conditions derived from an advanced Earth system model (i.e., a modified version of the Community Earth System Model/Community Atmospheric Model). The comprehensive model evaluations show that both two-way WRF-CMAQ and WRF-only simulations perform well for major meteorological variables such as temperature at 2 m, relative humidity at 2 m, wind speed at 10 m, precipitation (except for against the National Climatic Data Center data), and shortwave and longwave radiation. Both two-way and offline CMAQ also show good performance for ozone (O3) and fine particulate matter (PM 2.5 ). Due to the consideration of aerosol direct and indirect effects, two-way WRF-CMAQ shows improved performance over offline coupled WRF and CMAQ in terms of spatiotemporal distributions and statistics, especially for radiation, cloud forcing, O 3 , sulfate, nitrate, ammonium, elemental carbon, tropospheric O 3 residual, and column nitrogen dioxide (NO 2 ). For example, the mean biases have been reduced by more than 10 W m –2 for shortwave radiation and cloud radiative forcing and by more than 2 ppb for max 8 h O 3 . However, relatively large biases still exist for cloud predictions, some PM 2.5 species, and PM 10 that warrant follow-up studies to better understand those issues. The impacts of chemistry–meteorological feedbacks are found to play important roles in affecting regional air quality in the US by reducing domain-average concentrations of carbon monoxide (CO), O 3 , nitrogen oxide (NO x ), volatile organic compounds (VOCs), and PM 2.5 by 3.1 % (up to 27.8 %), 4.2 % (up to 16.2 %), 6.6 % (up to 50.9 %), 5.8 % (up to 46.6 %), and 8.6 % (up to 49.1 %), respectively, mainly due to reduced radiation, temperature, and wind speed. The overall performance of the two-way coupled WRF-CMAQ model achieved in this work is generally good or satisfactory and the improved performance for two-way coupled WRF-CMAQ should be considered along with other factors in developing future model applications to inform policy making.

58 GEOSCIENCES↗

GPR Imaging for Deeply Buried Objects: A Comparative Study Based on Compositing of Scanning Frequencies and a Chirp Excitation Function

Compositing of ground penetrating radar (GPR) scans of differing frequencies have been found to produce cleaner images at depth using the Gaussian mixture model (GMM) feature of the expectation-maximization (EM) algorithm. GPR scans at various heights (“Stand Off”), as well as ground-based scans, have been studied. In this paper, we compare the GPR response from a chirp excitation function-based radar with the response from the EM GMM algorithm compositing process, using the same mix of frequencies. A chirp excitation pulse was found to be effective in delineating the defined buried object, but the resulting image is less sharp than the GMM EM method.

58 GEOSCIENCES↗

First-principles comparative study of Cr migration in O3 and O/P hybrid-phased NaCrO 2

In layered Na transition-metal (TM) oxides, TM migration usually occurs at highly charged states and severely deteriorates the capacity and reversibility. Meanwhile, the formation of hybrid phases with the intergrowth of octahedral (O-type) and prismatic (P-type) Na layers also takes place at highly charged states. These hybrid phases are often more stable than simple O3 or P3 stackings. However, little is known about the mechanism and impact of TM migration in these hybrid phases. In this work, a comparative first-principles study is performed to understand the connections between structural changes and Cr migration in layered O3 and hybrid-phased NaCrO 2 . After Cr migration, the hybrid-phased NaCrO 2 suffers from greater layer shrinkage than the O3 phase. Three factors affect the Cr migration energy E mig : the Na concentration, local 3D configurations, and 2D in-plane geometries. Low Na concentrations and certain local 3D configurations facilitate the Cr migration. The Cr migration barriers in both O3 and hybrid-phased NaCrO 2 are positively correlated with the Cr E mig . The Cr migration in 17 doped O3 and hybrid-phased NaCrO 2 is surveyed. In these doped NaCrO 2 , a more uniform distribution of the Cr–O bond lengths usually suggests suppressed Cr migration. Optimal dopants for suppressing Cr migration are identified by considering E mig for both Cr and the dopant. Finally, our comparative study on Cr migration in O3 and hybrid-phased NaCrO 2 reveals the significant role of hybrid-phased structures in the development of layered cathode materials.

36 MATERIALS SCIENCE↗

Do people spend travel time the way they think they would? a comparative study of generic and trip-specific travel time allocation using hybrid multiple discrete continuous (MDC) framework

Unlike driving alone, public transportation allows one to engage in extraneous activities while traveling – often referred to as travel-based multitasking. Research involving travel-based multitasking often relies on either generic (i.e. not related to an actual trip) or revealed (i.e. related to an executed trip) data. The data collected for this study provided a unique opportunity to compare the generic and trip-specific preferences while traveling on public transportation. To this end, the study develops two integrated choice and latent variable models with multiple discrete-continuous (MDC) kernels to simultaneously model the activity selection and the time allocation for generic and trip-specific data, respectively. According to the results the trip-specific data could identify more nuances in the travel-based multitasking behavior than the generic data. Finally, the heterogeneity identified by the developed models will be helpful for the transit operators in providing appropriate facilities (e.g. internet access, reading lights) along various transit corridors.

99 GENERAL AND MISCELLANEOUS↗

Solving disorder in (3D) real space: a comparative study of the three-dimensional difference pair distribution function and atomic resolution holography reconstructions

The quantitative analysis of local ordering principles in disordered crystalline systems has gained much attention over the past few years, as it is often considered crucial for optimizing material functionality. This development has been driven by significant advancements in computational and experimental methods, which have led to the establishment and widespread use of various analytical techniques. In this study, we perform model calculations to compare the effectiveness of atomic resolution holography and three-dimensional difference pair distribution function analysis (3D-ΔPDF). Using Cu 3 Au as a model system, we demonstrate an approach to derive local order parameters quantitatively and show that both techniques are well suited to quantifying chemical short-range order correlations and local bond-distance variations. By evaluating the strengths and limitations of both techniques, we advocate for their combined use to solve complex short-range order problems accurately.

3D-ΔPDF↗

SOI-MEMS Bulk Piezoresistive Displacement Sensor: A Comparative Study of Readout Circuits

Performance of several readout circuits, when applied to a MEMS-based bulk piezoresistive displacement sensor is compared in this study. The sensor comprises a pair of tilted clamped-guided silicon beams whose bulk piezoresistivity is used for displacement sensing. Wheatstone half-bridge, constant-voltage, and constant-current circuits are implemented to measure resistance changes of this sensor. We report full characterization of the sensor with these circuits and explore the sensor’s important characteristics such as linearity, bandwidth, and noise. The results reveal that the constant-current circuit provides the highest sensitivity at equal-power bias condition. Here, we find that the resolution of the sensor is degraded from 1.6 nm with the Wheatstone half-bridge and constant-voltage circuits to about 4.2 nm with the constant-current configuration. In the frequency domain, the sensor captures the full dynamics of the MEMS nanopositioner up to 20 kHz with all readout circuits.

42 ENGINEERING↗