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At least 631 records · Page 35

Al-alkyls as acceptor dopant precursors for atomic-scale devices

Atomically precise ultradoping of silicon is possible with atomic resists, area-selective surface chemistry, and a limited set of hydride and halide precursor molecules, in a process known as atomic precision advanced manufacturing (APAM). It is desirable to expand this set of precursors to include dopants with organic functional groups and in this work we consider aluminium alkyls, to expand the applicability of APAM. We explore the impurity content and selectivity that results from using trimethyl aluminium and triethyl aluminium precursors on Si(001) to ultradope with aluminium through a hydrogen mask. Comparison of the methylated and ethylated precursors helps us understand the impact of hydrocarbon ligand selection on incorporation surface chemistry. Combining scanning tunneling microscopy and density functional theory calculations, we assess the limitations of both classes of precursor and extract general principles relevant to each.

36 MATERIALS SCIENCE↗

Profile Images and Annotations for Vehicle Re-identification Algorithms (PRIMAVERA)

This dataset contains 636,246 profile images of vehicles representing 13,963 unique vehicles. The data was collected by a set of roadside sensors over the course of three years. Each time a vehicle passed by one of the sensors, a series of images was collected. The images were processed to detect and localize each vehicle, and a license plate reader collocated with the sensor was used to provide a unique ID for the vehicle. Actual license plate numbers have been obfuscated by replacing with an arbitrary numerical ID for each vehicle. After localizing the vehicle in each image, the original RGB image was rotated, scaled, and shifted to produce a new RGB image of size 234x234 pixels such that the outermost two wheels are located at predetermined pixel locations in the image. In this way, all vehicle images are aligned to one another. This registration process occasionally results in a portion of certain vehicles being cutoff at the edges of the image. The dataset has been partitioned into two sets called training and validation. The two partitions no common vehicles, i.e., a vehicle present in one partition is guaranteed not to be present in the other. In this way, an algorithm can be validated against a set of new vehicles that were not seen during the training process. The training set contains 543,926 images from 64,440 vehicle passes representing 11,918 unique vehicles, while the validation set contains 92,320 images from 10,991 vehicle passes representing 2,045 unique vehicles. Vehicle images are organized by directories corresponding to unique vehicles. The file naming scheme is as follows: veh_{vehID}_tr_{passID}_{frameID}_{elevation}_{timeofday}.jpg where {vehID} is the vehicle ID (unique across the entire dataset), {passID} is an identifier for each tracked vehicle pass (unique across the entire dataset), {frameID} is the index of the frame within the given vehicle pass starting at 0, {elevation} is a two-letter string indicating whether the sensor was elevated (el) or at ground-level (gl), and {timeofday} is a two-letter string indicating whether the image was captured during daytime (dt) or nighttime (nt).

image↗

Pore-scale displacement mechanisms as a source of hysteresis for two-phase flow in porous media

The macroscopic description of the hysteretic behavior of two–phase flow in porous media remains a challenge. It is not obvious how to represent the underlying pore–scale processes at the Darcy–scale in a consistent way. Darcy–scale thermodynamic models do not completely eliminate hysteresis and our findings indicate that the shape of displacement fronts is an additional source of hysteresis that has not been considered before. This is a shortcoming because effective process behavior such as trapping efficiency of CO 2 or oil production during water flooding are directly linked to pore–scale displacement mechanisms with very different front shape such as capillary fingering, flat frontal displacement, or cluster growth. Here we introduce fluid topology, expressed by the Euler characteristic of the nonwetting phase (χn), as a shape measure of displacement fronts. Using two high–quality data sets obtained by fast X–ray tomography, we show that χn is hysteretic between drainage and imbibition and characteristic for the underlying displacement pattern. In a more physical sense, the Euler characteristic can be interpreted as a parameter describing local fluid connectedness. It may provide the closing link between a topological characterization and macroscopic formulations of two–phase immiscible displacement in porous rock. Since fast X–ray tomography is currently becoming a mature technique, we expect a significant growth in high–quality data sets of real time fluid displacement processes in the future. As a result, the novel measures of fluid topology presented here have the potential to become standard metrics needed to fully explore them.

42 ENGINEERING↗

Funding for the 2ND IAEA technical meeting on fusion data processing, validation and analysis

The International Atomic Energy Agency (IAEA) will organize the second Technical Meeting on Fusion Da Processing, Validation and Analysis from 30 May to 02 June, 2017, in Cambridge, MA USA. The meeting w be hosted by the MIT Plasma Science and Fusion Center (PSFC). The objective of the meeting is to provide a platform where a set of topics relevant to fusion data processing, validation and analysis are discussed with the view of extrapolation needs to next step fusion devices such as ITER. The validation and analysis of experimental data obtained from diagnostics used to characterize fusion plasmas are crucial for a knowledge based understanding of the physical processes governing the dynamics of these plasmas. The meeting will aim at fostering, in particular, discussions of research and development results that set out or underline trends observed in the current major fusion confinement devices. General information on the IAEA, including its mission and organization, can be found at the IAEA websit Uncertainty quantification (UQ) Model selection, validation, and verification (V&V) Probability theory and statistical analysis Inverse problems & equilibrium reconstru ction Integrated data analysis Real time data analysis Machine learning Signal/image proc essing & pattern recognition Experimental design and synthetic diagnostics Data management

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Prioritizing ICS Beachhead Systems for Cyber Vulnerability Testing

Cyber Testing for Resilient Industrial Control Systems™ (CyTRICS™) is the Department of Energy’s (DOE’s) program for cybersecurity vulnerability testing, digital subcomponent enumeration, and forensic assessment. CyTRICS leverages best-in-class test facilities and analytic capabilities at six DOE National Laboratories and strategic partnerships with key stakeholders including technology developers, manufacturers, asset owners and operators, and interagency partners. During the program’s development, CyTRICS established a unique methodology for prioritizing digital components within operational technology (OT) and industrial control systems (ICS) in the Energy Sector Industrial Base (ESIB) for cyber vulnerability testing. The CyTRICS Prioritization Process leverages multiple characteristics of systems, components, and their contextual deployment to calculate a quantification of individual digital components for CyTRICS testing. The initial version of the CyTRICS Prioritization Process was premised largely upon the impact which could result to an industrial control system if the digital component under testing was compromised, either through malicious means, faulty engineering, or other modes. The worldwide compromise of the SolarWinds Orion platform, first reported in December 2020, through malicious interference with the digital patching cycle was a watershed event in cyber supply chain security. The SolarWinds compromised demonstrated the strategic importance of certain types of ubiquitous software, and the ability to generate widespread cybersecurity effects. To address this challenge and as a part of the Department of Energy’s response to the SolarWinds compromise, DOE’s Office of Cybersecurity, Energy Security, and Emergency Response (CESER) directed the National Laboratories to evolve the CyTRICS Prioritization Process methodology to encompass additional factors related to the strategic importance of digital components. CESER directed CyTRICS researchers to identify, characterize, and append strategic factors to the CyTRICS Prioritization Process to provide additional weight to these characteristics. National Laboratory expert researchers identified functionality, distribution, and platform characteristics for digital components in ICS and OT that they assessed would be likely targeted in strategic initial-access cyber attack. CyTRICS has termed these factors “ICS Beachhead Systems,” leveraging a definition first advanced by Schneider Electric, which is intended as a blanket term to encompass digital components, products, and systems in OT. This paper describes the ICS Beachhead Systems identified and the rationale for inclusion. As a next step in the research and refinement process, the National Laboratories will validate this initial set of characteristics against digital components evaluated by the CyTRICS program and current implementation of the CyTRICS Prioritization Process. After validation, CyTRICS researchers will then develop a scoring methodology to generate a quantitative score to assess the degree to which a digital component is characterized as an ICS Beachhead System. Finally, the National Laboratories will append this scoring to the existing CyTRICS Prioritization Process algorithm.

97 MATHEMATICS AND COMPUTING↗

Optimizing in a complex world: A statistician's role in decision making

As applied statisticians increasingly participate as active members of problem-solving and decision-making teams, our role continues to evolve. Historically, we may have been seen as those who can help with data collection strategies or answer a specific question from a set of data. Nowadays, we are or strive to be more deeply involved throughout the entire problem-solving process. An emerging role is to provide a set of leading choices from which subject matter experts and managers can choose to make informed decisions. A key to success is to provide vehicles for understanding the trade-offs between candidates and interpreting the merits of each choice in the context of the decision-makers priorities. To achieve this objective, it is helpful to be able (a) to help subject matter experts identify quantitative criteria that match their priorities, (b) eliminate non-competitive choices through the use of a Pareto front, and (c) provide summary tools from which the trade-offs between alternatives can be quantitatively evaluated and discussed. A structured but flexible process for contributing to team decisions is described for situations when all choices can easily be enumerated as well as when a search algorithm to explore a vast number of potential candidates is required. In conclusion, a collection of diverse examples ranging from model selection, through multiple response optimization, and designing an experiment illustrate the approach.

97 MATHEMATICS AND COMPUTING↗

Optimization of the Observing Cadence for the Rubin Observatory Legacy Survey of Space and Time: A Pioneering Process of Community-focused Experimental Design

Vera C. Rubin Observatory is a ground-based astronomical facility under construction, a joint project of the National Science Foundation and the U.S. Department of Energy, designed to conduct a multipurpose 10 yr optical survey of the Southern Hemisphere sky: the Legacy Survey of Space and Time. Significant flexibility in survey strategy remains within the constraints imposed by the core science goals of probing dark energy and dark matter, cataloging the solar system, exploring the transient optical sky, and mapping the Milky Way. The survey’s massive data throughput will be transformational for many other astrophysics domains and Rubin’s data access policy sets the stage for a huge community of potential users. To ensure that the survey science potential is maximized while serving as broad a community as possible, Rubin Observatory has involved the scientific community at large in the process of setting and refining the details of the observing strategy. The motivation, history, and decision-making process of this strategy optimization are detailed in this paper, giving context to the science-driven proposals and recommendations for the survey strategy included in this Focus Issue.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

A Stochastic Maximum Principle for General Mean-Field Systems

In this paper we study the optimal control problem for a class of general mean-field stochastic differential equations, in which the coefficients depend, nonlinearly, on both the state process as well as of its law. In particular, we assume that the control set is a general open set that is not necessary convex, and the coefficients are only continuous on the control variable without any further regularity or convexity. We validate the approach of Peng (SIAM J Control Optim 2(4):966–979, 1990) by considering the second order variational equations and the corresponding second order adjoint process in this setting, and we extend the Stochastic Maximum Principle of Buckdahn et al. (Appl Math Optim 64(2):197–216, 2011) to this general case.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A Comprehensive Northern Hemisphere Particle Microphysics Data Set From the Precipitation Imaging Package

Microphysical observations of precipitating particles are critical data sources for numerical weather prediction models and remote sensing retrieval algorithms. However, obtaining coherent data sets of particle microphysics is challenging as they are often unindexed, distributed across disparate institutions, and have not undergone a uniform quality control process. This work introduces a unified, comprehensive Northern Hemisphere particle microphysical data set from the National Aeronautics and Space Administration precipitation imaging package (PIP), accessible in a standardized data format and stored in a centralized, public repository. Data is collected from 10 measurement sites spanning 34° latitude (37°N–71°N) over 10 years (2014–2023), which comprise a set of 1,070,000 precipitating minutes. The provided data set includes measurements of a suite of microphysical attributes for both rain and snow, including distributions of particle size, vertical velocity, and effective density, along with higher-order products including an approximation of volume-weighted equivalent particle densities, liquid equivalent snowfall, and rainfall rate estimates. The data underwent a rigorous standardization and quality assurance process to filter out erroneous observations to produce a self-describing, scalable, and achievable data set. Case study analyses demonstrate the capabilities of the data set in identifying physical processes like precipitation phase-changes at high temporal resolution. Bulk precipitation characteristics from a multi-site intercomparison also highlight distinct microphysical properties unique to each location. This curated PIP data set is a robust database of high-quality particle microphysical observations for constraining future precipitation retrieval algorithms, and offers new insights toward better understanding regional and seasonal differences in bulk precipitation characteristics.

54 ENVIRONMENTAL SCIENCES↗

Unsupervised machine learning based on non-negative tensor factorization for analyzing reactive-mixing

Analysis of reactive-diffusion simulations representing complex mixing processes requires a large number of independent model runs. For each high-fidelity model simulation, the model inputs are varied and the predicted mixing behavior is represented by temporal and spatial changes in species concentration. It is then required to discern how the model inputs (such as diffusivity, dispersion, anisotropy, and velocity field properties) impact the mixing process. This task is challenging and typically involves interpretation of large model outputs representing temporal and spatial changes of species concentration within the model domain. Yet, the task can be automated and substantially simplified by applying Machine Learning (ML) methods. Here, we present an application of an unsupervised ML method (called NTF k ) using Non-negative Tensor Factorization (NTF) coupled with a custom clustering procedure based on k-means to reveal the temporal and spatial features in product concentrations. An attractive and unique aspect of the proposed ML method is that it ensures the extracted features are non-negative, which is important to obtain a meaningful deconstruction of the mixing processes. The ML methodology is applied to a large set of high-resolution finite-element model simulations representing anisotropic reaction-diffusion processes in perturbed vortex-based velocity fields. The applied finite-element method ensures that spatial and temporal species concentration are always non-negative, even in the case of high anisotropic contrasts. The simulated reaction is a fast irreversible bimolecular reaction A+B→C , where species A and B react to form species C. The reactive-diffusion model input parameters that control mixing include properties of the velocity field (such as vortex structures), anisotropic dispersion, and molecular diffusion. We demonstrate the applicability of the ML feature extraction method to produce a meaningful deconstruction of model outputs to discriminate between different physical processes impacting the reactants, their mixing, and the spatial distribution of the product C. The introduced ML analysis allowed us to identify additive temporal and spatial features that characterize mixing behavior. The application of the proposed NTF k approach is not limited to reactive-mixing. NTFk can be readily applied to any observed or simulated datasets that can be represented as tensors (multi-dimensional arrays) and have separable latent signatures or features.

97 MATHEMATICS AND COMPUTING↗

Omics-Lethal Human Viruses, West Nile Experiment WCN002

The purpose of this experiment was to evaluate the host response to wild-type West Nile virus (WNV NY99 clone 382) and mutant (WNVE218A) virus infection. Sample data was obtained from mouse cortical neuron tissue and processed for mRNA and miRNA expression analysis. This data set comprises two complete biological replicate experiments conducted in the same conditions and with data processed independently (WCN003). Secondary host-associated viral dataset downloads contain one or more statistically processed (normalization data transformation) quantitative dataset collections resulting in qualitative expression analyses of primary host-pathogen experimental study designs. Transcriptomics dataset downloads have a direct relationship to a primary sample submission corresponding to a specific West Nile virus infection.

59 BASIC BIOLOGICAL SCIENCES↗

Passivation of Stainless Steel for Tritium Service

The goal of this project was to develop a method to passivate stainless steel components using electropolishing techniques and heat treatment methods. The process is intended to limit the in growth and isotope exchange of hydrogen with tritium and deuterium as well as other undesired contaminants of standard gas mixtures. This process has been named Q-Passivation, to set is apart from standard industrial passivation methods and a patent application has been submitted and publish on the process. The basis used for the development of this process was taken from the surface analytical data collected from decommissioned commercial tritium containment vessels that are used to hold standard gas mixtures. The information gained from the surface analysis along with the methods to eliminate residual hydrogen contamination will provide a reasonable method for passivation. Barriers in fabricating test vessels for tritium have delayed production for tritium exposure trials. Some of these barriers include base metal composition that may meet compositional specifications but does not meet a quality inspection as it contains inclusions, additional phases, and other metallurgical anomalies. A number of issues and challenges were encountered during this project that should be resolved. These challenges include base material specification, a non-destructive quality assurance technique, the use of other materials aside from 304L stainless steel, and reuse of expired standard gas containers.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Consequence Analysis of Residual Water in a Storage Canister (Preliminary Report)

The objective of this work is to examine the consequences of a residual water on change in condition of cladding and SNF during dry storage. Small amounts of residual water may remain in SNF dry storage canisters after the fuel assemblies are transferred to the canister in the spent fuel pool (SFP), the canister is removed from the SFP and drained or pumped, vacuum dried in several pressure reducing steps, and backfilled with helium. This residual water from incomplete drying could degrade fuel rod cladding, oxidize exposed fuel pellets, and cause cladding failure resulting in SNF fines’ release in canister cavity. If residual water content is high enough, it could corrode internal components inside the canister, e.g., fuel basket, and neutron absorber plates, but CNWRA work indicated that corrosion of the internal component is expected to be negligible even with 55 moles of residual water. Considering this, focus of this work to determine partitioning of residual water towards fuel and cladding oxidation. Residual water will decompose by radiolysis and create reactive oxygen species, which, at sufficient high temperatures will oxidize cladding, and UO 2 exposed by clad breaches. If a significant fraction of UO 2 in a fuel rod is oxidized to U 3 O 8 , swelling of the fuel pellets will rupture the cladding and release fuel particles, contaminating the inside of the canister and complicating retrieval of fuel assemblies, transport and ultimate disposal. The report describes an evaluation of the potential cladding and exposed SNF pellets due to residual water. An integrated quantitative approach was used to estimate the effects. The approach consisted of (i) the evolution of environmental conditions, i.e., temperature and radiation field, in the cask, (ii) the physicochemical processes that affect degradation of the materials within the cask, and (iii) the potential damage states that may result from these conditions and processes. The assessment considers the following set of cask environmental conditions: (i) the quantity of residual water after drying, (ii) internal temperature fields and their intensity decrease over time, and (iii) the strength of the internal radiation field. The quantity of residual water will affect the mass of cladding, SNF, and other components that are degraded by oxidation. Temperature controls the rate of the oxidation reactions, the phase composition of water, and, to a lesser extent, the rate at which water vapor is radiolyzed. The strength of the radiation field controls the radiolysis rate of residual water. These processes, i.e., time evolution of temperature fields and their effects on radiolysis of residual water, fuel and cladding oxidations, were modeled using the integrated approach.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A novel strategy for producing compost with enhanced biopesticide properties through solid-state fermentation of biowaste and inoculation with Bacillus thuringiensis

Highlights: • Bacillus thuringiensis (Bt) growth on non-sterile OFMSW has been demonstrated. • Bt-enriched compost can be produced from non-sterile biowaste. • Non-sterile OFMSW can be valorized through semi-continuous SSF and Bt inoculation. • The self-sustained inoculation procedure proposed will enhance process economics. - Abstract: In the framework of a circular economy, organic solid wastes are considered to be resources useful for obtaining value-added products. Among other potential uses, biodegradable wastes from agricultural, industrial, and domestic sources are being studied to obtain biopesticides through solid-state fermentation (SSF), mainly at the laboratory scale. The suitability of biowaste (source-selected organic fraction of municipal solid waste) for use as a substrate for Bacillus thuringiensis (Bt) growth under non-sterile conditions in a 10 L SSF reactor was determined in this study. An operational strategy for setting up a semi-continuous process yielding a stabilised organic compost-like material enriched with Bt suitable for use as a soil amendment was developed. Concentrations of 1.7·10{sup 7}–2.2·10{sup 7} and 1.3·10{sup 7}–2.1·10{sup 7} CFU g{sup −1} DM for Bt viable cells and spores, respectively, were obtained in the final material. As the results confirmed, Bt-enriched compost-like material with potential biopesticide properties can be produced from non-sterile biowaste.

09 BIOMASS FUELS↗

CVEVOLVE

CVEvolve is an agentic AI system for autonomous algorithm discovery for scientific data processing. It creates workflows where large language model agents freely set up and configure development environments and evaluation harnesses, develop and improve data processing algorithms with designed exploration-exploitation balancing mechanisms, log history and findings in a structured database, and run holdout testing to ensure algorithm generalizability. CVEvolve offers a zero-code interface and does not require users to provide structured data and evaluation scripts.

Cherukara, MatthewJoseph [Argonne National Laborat↗

Application of Electromagnetic Methods for Reservoir Monitoring with Emphasis on Carbon Capture, Utilization, and Storage

The Controlled-Source ElectroMagnetic (CSEM) method provides crucial information about reservoir fluids and their spatial distribution. Carbon dioxide (CO2) storage, enhanced oil recovery (EOR), geothermal exploration, and lithium exploration are ideal applications for the CSEM method. The versatility of CSEM permits its customization to specific reservoir objectives by selecting the appropriate components of a multi-component system. To effectively tailor the CSEM approach, it is essential to determine whether the primary target reservoir is resistive or conductive. This task is relatively straightforward in CO2 monitoring, where the injected fluid is resistive. However, for scenarios involving brine-saturated (water-wet) or oil-wet (carbon capture, utilization, and storage—CCUS) reservoirs, consideration must also be given to conductive reservoir components. The optimization of data acquisition before the survey involves analyzing target parameters and the sensitivity of multi-component CSEM. This optimization process typically includes on-site noise measurements and 3D anisotropic modeling. Based on our experience, subsequent surveys tend to proceed smoothly, yielding robust measurements that align with scientific objectives. Other critical aspects to be considered are using magnetotelluric (MT) measurements to define the overall background resistivities and integrating real-time quality assurance during data acquisition with 3D modeling. This integration allows the fine tuning of acquisition parameters such as acquisition time and necessary repeats. As a result, data can be examined in real-time to assess subsurface information content while the acquisition is ongoing. Consequently, high-quality data sets are usually obtained for subsequent processing and initial interpretation with minimal user intervention. The implementation of sensitivity analysis during the inversion process plays a pivotal role in ensuring that the acquired data accurately respond to the target reservoirs’ expected depth range. To elucidate these concepts, we present an illustrative example from a CO2 storage site in North Dakota, USA, wherein the long-offset transient electromagnetic method (LOTEM), a variation of the CSEM method, and the MT method were utilized. This example showcases how surface measurements attain appropriately upscaled log-scale sensitivity. Furthermore, the sensitivity of the CSEM and MT methods was examined in other case histories, where the target reservoirs exhibited conductive properties, such as those encountered in enhanced oil recovery (EOR), geothermal, and lithium exploration applications. The same equipment specifications were utilized for CSEM and MT surveys across all case studies.

Barajas-Olalde, César↗

High-Throughput Microstructural Characterization and Process Correlation Using Automated Electron Backscatter Diffraction

The need to optimize the processing conditions of additively manufactured (AM) metals and alloys has driven advances in throughput capabilities for material property measurements such as tensile strength or hardness. High-throughput (HT) characterization of AM metal microstructure has fallen significantly behind the pace of property measurements due to intrinsic bottlenecks associated with the artisan and labor-intensive preparation methods required to produce highly polished surfaces. This inequality in data throughput has led to a reliance on heuristics to connect process to structure or structure to properties for AM structural materials. In this study, we show a transformative approach to achieve laser powder bed fusion (LPBF) printing, HT preparation using dry electropolishing and HT electron backscatter diffraction (EBSD). This approach was used to construct a library of > 600 experimental EBSD sample sets spanning a diverse range of LPBF process conditions for AM Kovar. This vast library is far more expansive in parameter space than most state-of-the-art studies, yet it required only approximately 10 labor hours to acquire. Build geometries, surface preparation methods, and microscopy details, as well as the entire library of >600 EBSD data sets over the two sample design versions, have been shared with intent for the materials community to leverage the data and further advance the approach. Using this library, we investigated process–structure relationships and uncovered an unexpected, strong dependence of microstructure on location within the build, when varied, using otherwise identical laser parameters.

Characterization and Analytical Technique↗

INVESTIGATING THE MASS SEGREGATION PROCESS IN GLOBULAR CLUSTERS WITH BLUE STRAGGLER STARS: THE IMPACT OF DARK REMNANTS

We present the results of a set of N -body simulations aimed at exploring how the process of mass segregation (as traced by the spatial distribution of blue straggler stars, BSSs) is affected by the presence of a population of heavy dark remnants (as neutron stars and black holes (BHs)). To this end, clusters characterized by different initial concentrations and different fractions of dark remnants have been modeled. We find that an increasing fraction of stellar-mass BHs significantly delay the mass segregation of BSSs and the visible stellar component. In order to trace the evolution of BSS segregation, we introduce a new parameter ( A {sup +}), which can be easily measured when the cumulative radial distribution of these stars and a reference population are available. Our simulations show that A {sup +} might also be used as an approximate indicator of the time remaining to the core collapse of the visible component.

79 ASTRONOMY AND ASTROPHYSICS↗