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At least 577 records · Page 32

Differentiable modelling to unify machine learning and physical models for geosciences

Process-based modelling offers interpretability and physical consistency in many domains of geosciences but struggles to leverage large datasets efficiently. Machine-learning methods, especially deep networks, have strong predictive skills yet are unable to answer specific scientific questions. Here, in this Perspective, we explore differentiable modelling as a pathway to dissolve the perceived barrier between process-based modelling and machine learning in the geosciences and demonstrate its potential with examples from hydrological modelling. ‘Differentiable’ refers to accurately and efficiently calculating gradients with respect to model variables or parameters, enabling the discovery of high-dimensional unknown relationships. Differentiable modelling involves connecting (flexible amounts of) prior physical knowledge to neural networks, pushing the boundary of physics-informed machine learning. It offers better interpretability, generalizability, and extrapolation capabilities than purely data-driven machine learning, achieving a similar level of accuracy while requiring less training data. Additionally, the performance and efficiency of differentiable models scale well with increasing data volumes. Under data-scarce scenarios, differentiable models have outperformed machine-learning models in producing short-term dynamics and decadal-scale trends owing to the imposed physical constraints. Differentiable modelling approaches are primed to enable geoscientists to ask questions, test hypotheses, and discover unrecognized physical relationships. Future work should address computational challenges, reduce uncertainty, and verify the physical significance of outputs.

58 GEOSCIENCES↗

The ATLAS experiment software on ARM

With an increased dataset obtained during the Run 3 of the LHC at CERN and the even larger expected increase of the dataset by more than one order of magnitude for the HL-LHC, the ATLAS experiment is reaching the limits of the current data processing model in terms of traditional CPU resources based on x86_64 architectures and an extensive program for software upgrades towards the HL-LHC has been set up. The ARM architecture is becoming a competitive and energy efficient alternative. Some surveys indicate its increased presence in HPCs and commercial clouds, and some WLCG sites have expressed their interest. Chip makers are also developing their next generation solutions on ARM architectures, sometimes combining ARM and GPU processors in the same chip. Consequently it is important that the ATLAS software embraces the change and is able to successfully exploit this architecture. We report on the successful porting to ARM of the Athena software framework, which is used by ATLAS for both online and offline computing operations. Furthermore we report on the successful validation of simulation workflows running on ARM resources. For this we have set up an ATLAS Grid site using ARM compatible middleware and containers on Amazon Web Services (AWS) ARM resources. The ARM version of Athena is fully integrated in the regular software build system and distributed in the same way as other software releases. In addition, the workflows have been integrated into the HEPscore benchmark suite which is the planned WLCG wide replacement of the HepSpec06 benchmark used for Grid site pledges. In the overall porting process we have used resources on AWS, Google Cloud Platform (GCP) and CERN. A performance comparison of different architectures and resources will be discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Improving Subsurface Stress Characterization for Carbon Dioxide Storage Projects

Researchers at New Mexico Tech, Los Alamos National Laboratory (LANL), Sandia National Laboratory (SNL), and other collaborators are developing a methodology to improve characterization of stress in the subsurface by means of a model-based inversion of reservoir engineering data, time lapse seismic measurements, and microseismicity. Historically, various geophysical techniques have been used in efforts to understand the state of stress in the subsurface through direct and indirect imaging of stress sensitive features (faults and fractures) and observations of transient stress related observations (time variant elastic moduli and microseismicity). Standard direct and indirect techniques for seismic fault and fracture imaging suffer from detectability limits due to reliance on high data quality and multiplicity. Variations in effective elastic properties from inversion of high quality seismic (Vertical Seismic Profile (VSP)) data may be used to infer stress near the wellbore through integration with independent experimental characterization of the stress-velocity relationship. Given a sufficiently robust observation network, microseismic emissions may be inverted to characterize focal mechanisms which, together with supporting assumptions and constraints, inform estimates of in-situ stress. While each of these techniques contributes in part to the characterization of stress within limited spatial and temporal domains, no one method provides an unambiguous stress measurement or a predictive capability over a site scale spatial extent. Challenges associated with solution non-uniqueness, measurement ambiguity, and irregular sampling may be greatly minimized through combination of one or more of independent measurements within a common framework in which realistic geological, hydrodynamic, geomechanical, and seismological constituent process models may act as constraints.

02 PETROLEUM↗

An automated multi-component gas adsorption system (MC GAS)

The knowledge gap on adsorption of complex mixtures in the literature relative to single component data represents a persistent obstacle to developing accurate process models for adsorption separations. The collection of mixed gas adsorption data is an imminent need for improved understanding of the behavior of adsorbent systems in these diverse adsorption applications. Current approaches to understanding mixture adsorption using predictive theories based on pure component adsorption experiments often fail to capture the behavior of more complex, non-ideal systems. In this work, we present an automated volumetric instrument for the measurement of mixed gas adsorption isotherms. This instrument was validated by comparison to other in-house instruments and data available in the literature, and the binary adsorption measurements were found to be thermodynamically consistent. The automation of this instrument allows for rapid collection of high-quality mixture adsorption data.

47 OTHER INSTRUMENTATION↗

Multi-track reconstruction algorithm in the Mu2e experiment

The Mu2e experiment, under construction at Fermilab, will search for the neutrino-less coherent $\mu^-N\rightarrow e^-N$ conversion in the field of a $^{27}$Al nucleus. Such a process violates lepton flavor conservation. About $60\%$ of muons stopped by an $^{27}$Al nucleus will undergo nuclear capture, while about $40\%$ will decay in orbit. To quantify the conversion probability, we define $R_{\mu e}$, which is given by the ratio between the $\mu^-\rightarrow e^-$ conversion rate and the nuclear capture rate [1]: \begin{equation} R_{\mu e}= \frac{\Gamma\left(\mu^- + N\left(Z,A\right)\rightarrow e^- + N\left(Z,A\right)\right)}{\Gamma\left(\mu^- + N\left(Z,A\right)\rightarrow \nu^-_\mu + N\left(Z-1,A\right)\right)}\,. \end{equation} The upper limit on $R_{\mu e}$ is $7\cdot 10^{-13}$ at $90\%$ CL, set by the SINDRUM II experiment~\cite{SINDRUM II:limit}. The goal of the Mu2e experiment is to reach a sensitivity on $R_{\mu e}$ of $8\cdot 10^{-17}$ at $90\%$ CL. This represents a four-order of magnitude improvement over the current experimental limit. Mu2e will take its first data in 2027. The signature for the muon conversion is a monochromatic electron of $104.97$~\si{\mega\eV}/c, an energy slightly below the muon rest mass. While the main experiment goal is to reconstruct the conversion electron, i.e., an event with a single track, there are motivations to develop an efficient tracking algorithm for reconstructing more simultaneous tracks. This could better constrain the background generated by $p\bar{p}$-annihilation in the Al target and to search for other Beyond the Standard Model processes. In this paper, we present an algorithm designed to reconstruct multi-particle events.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Development and Advanced Testing of DPC Cement Fillers

The fillers research and development (R&D) program, mostly experimental, is part of a broader R&D program that includes new process modeling and performance assessment of criticality effects and the overall importance of criticality to repository performance (consequence screening). A literature research and consultation effort with experts by Hardin and Brady (2018) identified several potentially effective and workable filler materials including cements (primarily phosphate based), moltenmetal alloys, and low-temperature glasses. Filler attributes were defined, and the preliminary lists were compared qualitatively. Further comparative analysis will be done (e.g., cost estimates) after experimental screening has narrowed the list of alternatives. The research presented here is focused Sandia’s efforts for the development of phosphate-based cement fillers. Molten metal filler research is an ongoing activity at Oak Ridge National Laboratories and is not discussed herein. After the completion of the FY20 research effort the following cement filler compositions were selected for further experimental development work and advanced testing in FY21: 1. Aluminum phosphate cements (APCs); more specifically aluminum oxide / aluminum phosphate (Al 2 O 3 / AlPO 4 ) cements in which Al 2 O 3 serves as the filler material bound by an AlPO 4 binder formed by the reaction of Al 2 O 3 with various phosphate sources; 2. Wollastonite phosphate cements (WPCs), specifically wollastonite and aluminum or calcium aluminum phosphates in which CaSiO 3 serves as the filler material bound by a calcium phosphate that serves as the binder; and 3. Calcium aluminate phosphate cements (CAPCs) specifically grossite (CaAl 4 O 7 ) and hibonite (CaAl 11 O 18 ) fillers bound by an aluminum phosphate that serves as the binder. This effort focused on the optimization and subsequent processing of these three cements to achieve dense and well-consolidated monolithic samples. Upon completion of the FY21 effort the aluminum phosphate cements (APCs) and the calcium aluminate phosphate cements (CAPCs) show the most promise for advanced testing and scale up. We will begin the work in FY22 focused on testing the performance of these two cements in small scale DPCs as well as advanced materials testing to evaluate cement performance under expected radiation doses and representative post-closure geochemical environments.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Forecasting high-dimensional spatio-temporal systems from sparse measurements

This paper introduces a new neural network architecture designed to forecast high-dimensional spatio-temporal data using only sparse measurements. The architecture uses a two-stage end-to-end framework that combines neural ordinary differential equations (NODEs) with vision transformers. Initially, our approach models the underlying dynamics of complex systems within a low-dimensional space; and then it reconstructs the corresponding high-dimensional spatial fields. Many traditional methods involve decoding high-dimensional spatial fields before modeling the dynamics, while some other methods use an encoder to transition from high-dimensional observations to a latent space for dynamic modeling. In contrast, our approach directly uses sparse measurements to model the dynamics, bypassing the need for an encoder. This direct approach simplifies the modeling process, reduces computational complexity, and enhances the efficiency and scalability of the method for large datasets. We demonstrate the effectiveness of our framework through applications to various spatio-temporal systems, including fluid flows and global weather patterns. Although sparse measurements have limitations, our experiments reveal that they are sufficient to forecast system dynamics accurately over long time horizons. Our results also indicate that the performance of our proposed method remains robust across different sensor placement strategies, with further improvements as the number of sensors increases. This robustness underscores the flexibility of our architecture, particularly in real-world scenarios where sensor data is often sparse and unevenly distributed.

97 MATHEMATICS AND COMPUTING↗

Search for leptoquarks decaying into the bτ final state in pp collisions at $\sqrt{\textrm{s}}$ = 13 TeV with the ATLAS detector

A search for leptoquarks decaying into the $bτ$ final state is performed using Run 2 proton-proton collision data from the Large Hadron Collider, corresponding to an integrated luminosity of 139 fb —1 at $\sqrt{\textrm{s}}$ = 13 TeV recorded by the ATLAS detector. The benchmark models considered in this search are vector leptoquarks with electric charge of 2/3e and scalar leptoquarks with an electric charge of 4/3e. No significant excess above the Standard Model prediction is observed, and 95% confidence level upper limits are set on the cross-section times branching fraction of leptoquarks decaying into bτ. For the vector leptoquark production two models are considered: the Yang-Mills and Minimal coupling models. In the Yang-Mills (Minimal coupling) scenario, vector leptoquarks with a mass below 1.58 (1.35) TeV are excluded for a gauge coupling of 1.0 and below 2.05 (1.99) TeV for a gauge coupling of 2.5. In the case of scalar leptoquarks, masses below 1.28 (1.53) TeV are excluded for a Yukawa coupling of 1.0 (2.5). Finally, an interpretation of the results with minimal model dependence is performed for each of the signal region categories, and limits on the visible cross-section for beyond the Standard Model processes are provided.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Search for an excited lepton that decays via a contact interaction to a lepton and two jets in proton-proton collisions at $\sqrt{s} =$ 13 TeV

Results are presented from a search for events containing an excited lepton (electron or muon) produced in association with an ordinary lepton of the same flavor and decaying to a lepton and two hadronic jets. Both the production and the decay of the excited leptons are assumed to occur via a contact interaction with a characteristic energy scale Λ. The branching fraction for the decay mode under study increases with the mass of the excited lepton and is the most sensitive channel for very heavy excited leptons. The analysis uses a sample of proton-proton collisions collected by the CMS experiment at the LHC at $ \sqrt{s} $ = 13 TeV, corresponding to an integrated luminosity of 77.4 fb$^{−1}$. The four-body invariant mass of the two lepton plus two jet system is used as the primary discriminating variable. No significant excess of events beyond the expectation for standard model processes is observed. Assuming that Λ is equal to the mass of the excited leptons, excited electrons and muons with masses below 5.6 and 5.7 TeV, respectively, are excluded at 95% confidence level. These are the best limits to date.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Electrolyzer and Fuel Cell Recycling for a Circular Hydrogen Economy

Abstract Electrolyzers and fuel cells will be crucial for achieving global clean hydrogen and industrial decarbonization goals. However, the nascent clean hydrogen sector faces uncertainties around material supply chains and technology end‐of‐life management. This work aims to guide the transition to a circular hydrogen economy by using process modeling, techno‐economic analysis, and life cycle assessment to evaluate the material cost, energy use, greenhouse gas (GHG) emissions, toxicity, and water use of five potential recycling strategies for proton exchange membrane electrolyzers (PEMWE) and fuel cells (PEMFC). Hydrometallurgy, acid dissolution, and electrochemical dissolution are shown to offer 2–7 times improvement across all assessed metrics relative to the manufacturing of PEMWE and PEMFC from raw materials. Recycling can also lower the raw material demand, material cost, energy use, and GHG emissions associated with PEMWE and PEMFC deployment in the United States in 2050 by 23%, 19%, 21%, and 16%, respectively. This study provides key insights into the costs, benefits, and complexities of recycling strategies for PEMWE and PEMFC, aiding the development of a circular economy that is synergistic with clean hydrogen deployment.

08 HYDROGEN↗

A Global Methane Observation System to Reduce Uncertainty for Anthropogenic and Natural Sources and Sinks for Detecting and Attributing Climate Feedbacks

Atmospheric methane (CH4) concentrations are accelerating global warming as net emissions increase. Observing systems that quantify sources remain too sparse and fragmented to detect trends—especially in remote regions where climate‐driven natural emissions may be rising. We provide a framework for quantifying uncertainty reductions through the implementation of a global ecosystem‐methane observing system designed to: (i) substantially lower uncertainty in sectoral and regional emissions, (ii) separate co‐occurring anthropogenic and natural fluxes, and (iii) trend detection at regional scales to verify mitigation progress and provide early warning of natural feedbacks. Using bottom‐up inventories and process‐model ensembles for 2014–2023, we show that anthropogenic emissions remain uncertain by ∼32% globally, while natural sources—tropical and boreal‐arctic wetlands, fires, and inland waters—carry far larger uncertainties (+ 70%) and trend uncertainties reaching ∼200%. Additional observations must match spatial emission structure to increase observability of emissions: high‐resolution satellite constellations for point sources combined with expanded flux networks and wetland mapping for diffuse sources, and denser ground‐based atmospheric column measurements to restore observability in under‐sampled tropics and high latitudes. Notional analyses indicate that targeted additions of flux towers and ∼20 in situ atmospheric column concentration instruments per key tropical region could reduce continental‐scale uncertainties at modest cost. Conceptual illustration of a Global Ecosystem Methane Observing System (GEM‐OS) integrating satellites, aircraft, atmospheric networks, and ecosystem measurements to quantify methane emissions from anthropogenic and natural sources. The multi‐scale observing framework improves source attribution, reduces uncertainty in regional methane budgets, and enables early detection of climate‐driven feedbacks from wetlands, fires, permafrost, agriculture, and fossil‐fuel emissions.

Ciais, P↗

Advance modification of polyacrylonitrile nanofibers for enhanced removal of hexavalent chromium from water

Hexavalent chromium [Cr(VI)] is a known carcinogenic and mutagenic heavy metal. Its level in drinking water is regulated worldwide to protect public health. This work presents a novel chemical method to modify the polyacrylonitrile (PAN) nanofibers for efficient Cr(VI) removal from water. The PAN nanofibers with an average diameter of 165 nm are produced using the electrospinning technique. Through a 2-step chemical modification process, the amidine polyacrylonitrile (APAN) nanofibers are synthesized by the conversion of nitrile groups [—C≡N] in PAN nanofibers into amidines [—C(N=NH)(NH 2 )]. The attenuated total reflectance Fourier transform (ATR-FTIR) spectroscopy revealed the successful conversion of nitrile groups into amidoximes, resulting in amidoximated polyacrylonitrile nanofibers, and subsequent conversion into amidine functional groups, forming the APAN nanofibers. Greater concentration of hydroxylamine hydrochloride, increased reaction time and temperature yielded higher conversion of nitrile groups into amidoximes to a maximum of 37%. The Cr(VI) uptake by APAN nanofibers was found as a multilayer adsorption process modeled by Freundlich isotherm. The maximum Langmuir Cr(VI) adsorption capacity for APAN nanofibers was found as 225 mg g -1 at pH = 3.0 after 4.0 h exposure duration. The regeneration study revealed the excellent reusability of APAN nanofibers after five adsorption/desorption cycles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Interactions Between Climate and Species Drive Future Forest Carbon and Water Balances

Global change is altering forest carbon and water balances; however, the extent to which tree species shape ecosystem‐scale responses to climate, particularly in biodiverse forests, remains unclear. To address this, we simulated the effects of an envelope of future climate conditions on watershed carbon and water balances and quantified the contributions of tree species based on their xylem anatomy. We accomplished this by incorporating species‐level transpiration calculations into a landscape‐scale ecosystem process model. Our revised model linked the effects of forest succession, species composition, and climate change on water and carbon. Calibration of forest water fluxes using sap flux measurements and catchment water balances captured variability in species transpiration and interannual ET in biodiverse, humid temperate forest catchments in the southern Blue Ridge Mountains, USA. Across wet and dry future climate projections, ET increased, and streamflow and net carbon uptake decreased, particularly under a scenario of increasing drought. Despite accounting for just 30% of current biomass, diffuse‐porous tree species were the main driver of carbon and water flux responses now and in the future, thus intensifying the increase in ET and decline in streamflow. As diffuse‐porous biomass continues to increase, these forests will be increasingly sensitive to drought, amplifying losses of carbon sequestration and freshwater delivery.

54 ENVIRONMENTAL SCIENCES↗

Trade-offs of forest management scenarios on forest carbon exchange and threatened and endangered species habitat

Management of forest lands under climate warming poses challenges to managers, some of which are difficult to predict. Examining the trade-offs associated with forest stewardship choices is essential to avoid consequences with loss of natural capital. We utilized LANDIS-II process model simulations for three forested sites located in disparate parts of the United States with the purpose of understanding the trade-offs imposed by management choices under climate warming and associated wildfire. There were only small trade-offs that emerged from the simulations, between habitat area for threatened and endangered species (TES), net ecosystem exchange for CO2 (NEE), and risk of wildfire. Stand management in the form of thinning and prescribed burning typically increased NEE while simultaneously increasing habitat for TES, while reducing the risk of wildfire. These benefits were also observed under a climate warming scenario; however, the benefits were greatly outweighed by the negative impacts f warming on both TES habitat and NEE. Balancing these ecosystem services via thinning and burning treatments is a strategic approach to mitigate risks of wildfire both currently and under a warming future climate.

54 ENVIRONMENTAL SCIENCES↗

Design and validation of a gamma-ray scanning system for measuring irradiated nuclear fuel

We report a prototype gamma-ray scanning system was designed to perform post-irradiation measurements of nuclear fuel at Idaho National Laboratory (INL). The system is composed of a coaxial high-purity germanium (HPGe) detector, a collimator, and mechanical positioning stages that translate the fuel sample across the front of the collimator. This paper documents the design process, modeling and the laboratory characterization performed to validate the system. The modeling of the system was done using the Monte Carlo N-Particle code with vendor-supplied design specifications, dimensional measurements, and x-ray radiographs of the HPGe detector. The characterization included measurements of calibrated radiation sources in different geometries, and calculations for absolute efficiency and dead time. Benchmark measurements were performed scanning an irradiated fuel rodlet containing ten pellets of 4.9% enriched UO2 in zirconium alloy. These results were compared to simulated spectra to further help characterize the detector model. One goal of the system is to determine the number of fissions per gram of UO2 in the fuel; comparison of the results from this prototype system's assay of the irradiated fuel rodlet are in agreement with previously estimated results.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Interaction between the emerging components of online shopping and in-person activities: insights from a behavioral survey

The rise of technological advancements has led to the commonplace practice of online shopping for retail, grocery, and food. However, little research has been conducted on the interplay of these components in burdened communities (BCs) that face issues of marginalization and limited access to digital resources. Here, this study aims to provide a comprehensive understanding of travel behavior changes by analyzing the interconnectedness of the emerging components of online shopping (retail, grocery, and food) and in-person activities in both BCs and non-BCs. A unique household-level database is created by linking the 2021 Puget Sound Household Travel Survey and the US Department of Transportation’s burdened community databases, and a conditional mixed process model is estimated to account for unobserved endogeneity. The findings suggest households living in BCs are less likely to order online retail goods and groceries compared to non-BC households. Additionally, the probability of making more restaurant trips decreases for households living in BCs. The study highlights the digital divide that exists in BCs and the differences in online and in-person shopping activities across socioeconomic levels. Policymakers may address these disparities to promote better access to goods and services for all. Besides, planners may need to improve the travel demand models by accounting for the emerging components of online shopping and the trip frequencies by purpose in BCs.

Digital Divide↗

Physics-Informed Neural Networks for PDE-Constrained Optimization and Control

The goal of optimal control is to determine a sequence of inputs for maximizing or minimizing a given performance criterion subject to the dynamics and constraints of the system under observation. This work introduces Control Physics-Informed Neural Networks (PINNs), which simultaneously learn both the system states and the optimal control signal in a single-stage framework that leverages the system’s underlying physical laws. While prior approaches often follow a two-stage process-modeling, the system first and then devising its control—the presented novel framework embeds the necessary optimality conditions directly into the network architecture and loss function. We demonstrate the effectiveness of the novel methodology by solving various open-loop optimal control problems governed by analytical, one-dimensional, and two-dimensional partial differential equations (PDEs).

97 MATHEMATICS AND COMPUTING↗

Scale-bridging Optimization Framework for Desalination Integrated Produced Water Networks

Produced water (PW) management poses a major challenge to U.S. oil and gas development. Due to freshwater scarcity and PW injection curtailments, desalination may become a necessity in some parts of the country. Integrating rigorous desalination process models within a produced water network for co-optimization of desalination design and network operation can be challenging to scale-up due to computational complexity. In this work we use the trust region filter framework to decompose the integrated optimization problem into an optimization master problem consisting of the network model and simplified surrogates for the desalination units and an optimization sub problem for the rigorous desalination unit model. The approach is demonstrated on a multiperiod produced water network from the PARETO library with thermal desalination units.

Naik, Sakshi↗