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At least 595 records · Page 33

Good practices for documenting AI-based studies on energy and buildings

Artificial intelligence has transformed building science research over the past decade, with applications spanning energy modeling, energy prediction, HVAC optimization and controls, fault detection, and occupancy modeling. However, many studies lack adequate documentation of datasets, algorithms, training procedures, and validation methods. Building science research faces additional challenges including inconsistent evaluation metrics, limited generalizability across building types, climates, and significant gaps between experimental studies and deployed systems. This communication provides practical guidance for good practices in documenting and publishing AI-based research following established standards from the computer science and machine learning communities. By adopting frameworks such as Datasheets for Datasets, Model Cards, and standardized reproducibility checklists, researchers can ensure their work meets the rigorous documentation standards necessary for reproducible, comparable, and impactful building science research.

Hong, Tianzhen [Lawrence Berkeley National Laborat↗

Planning, design and logistics of a decision analysis study: The FBI/Ames study involving forensic firearms examiners

This paper describes design and logistical aspects of a decision analysis study to assess the performance of qualified firearms examiners working in accredited laboratories in the United States in terms of accuracy (error rate), repeatability, and reproducibility of decisions involving comparisons of fired bullets and cartridge cases. The purpose of the study was to validate current practice of the forensic discipline of firearms/toolmarks (F/T) examination. It elicited error rate data by counting the number of false positive and false negative conclusions. Preceded by the experimental design, decisions, and logistics described herein, testing was ultimately administered 173 qualified, practicing F/T examiners in public and private crime laboratories. The first round of testing evaluated accuracy, while two subsequent rounds evaluated repeatability and reproducibility of examiner conclusions. This project expands on previous studies by involving many F/T examiners in challenging comparisons and by executing the study in the recommended double-blind format.

99 GENERAL AND MISCELLANEOUS↗

Plasma shape and position control development for NSTX-U using the GSEvolve plasma simulator

NSTX-U discharges have been reproduced using the GSEvolve plasma simulator in order to improve their control and reduce oscillations during the plasma current (Ip) ramp-up phase, and with the ultimate goal of enabling reliable H-mode access with a double-null shape at high elongation, low internal inductance, and high plasma performance. The control objective is to eliminate undesired oscillations in the plasma shape and vertical position that start when the plasma diverts during the Ip ramp-up phase, and that happened recurrently during the first NSTX-U experimental campaign. Model-based control solutions have been developed, including alternative H-mode access recipes and a Multi-Input Multi-Output (MIMO) decoupling controller. These solutions have demonstrated their capability to reduce or eliminate the aforementioned oscillations in GSEvolve simulations, enabling reproducible H-mode access. The results of this work aim to inform NSTX-U experimental operations on potential control developments to maximize its scientific output, and highlight the powerful capabilities of high-fidelity control-simulation frameworks like GSEvolve.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

An international study on THM modelling of the full-scale heater experiment at Mont Terri laboratory

We present results from an international model comparison study of the Full-Scale Emplacement (FE) experiment in Opalinus Clay at the Mont Terri Laboratory, Switzerland. Based on a provided parameter set the teams decided which parameters they adopted for their models, whether they considered the excavation and the ventilation phase in addition to the heating phase and if they included technical features like the shotcrete or the EDZ. The teams were able to reproduce the measured parameters temperature, relative humidity and pore pressure. The modelled results for temperature agree very closely between the teams especially in the sensors in Opalinus Clay. All teams were able to reproduce the redistribution of water in the bentonite backfill due to heating. The evolution of the relative humidity showed similar trends with differences in the intensity of the dry out effect. To model the pore pressure evolution is more complex because it comprises the full interaction of the coupled THM processes. The spread between the pore pressure modelled by the teams was larger, with some teams overestimating the pressure increase due to heating and some teams overestimating the extent of drainage. The agreement of modelled results with measurements improves with larger distance to the heater. We conclude that the EDZ and the shotcrete potentially influence the behaviour of the rock causing higher differences closer to the heater. Further research is needed to better implement those influences into the models. Based on the calibrated models, the future evolution of temperature, relative humidity and pore pressure was predicted over the next 10 years following a change of the heat power applied in 2023 and 2024. Again, the predicted temperatures agree very closely between the teams. Most teams do not expect an increase in relative humidity during the next 10 years after the initial dry-out.

58 GEOSCIENCES↗

A comparative analysis of numerical approaches for the description of gas flow in clay-based repository systems: From a laboratory to a large-scale gas injection test

There is nowadays a consensus among many countries that geological disposal is a favourable solution for the long-term management. Although different host formations and different barrier systems are under consideration around the world, clay-based materials form an important component for waste isolation in most national programmes. Hence, a good comprehension of the effect of gas flow on the hydro-mechanical behaviour of clay-based soils is essential, both at laboratory and field scale. Task B under the international cooperative project DECOVALEX-2023 has recently shown that, after some enhancement, models can be employed to reproduce laboratory scale tests, even with different sample geometries 37 . However, further work is required to understand whether they can be applied to simulate a large-scale experiment. Up-scaling of models for the advective transport of gas through clay-based low permeable material presents a number of problems related to the difficulty in obtaining consistent hydrogeological parameters and constitutive relationships at both laboratory and field scale. Based on a unique dataset from a large-scale gas injection test (Lasgit) performed at the Äspö Hard Rock Laboratory (Sweden), Task B within DECOVALEX-2023 has explored the refinement of these numerical strategies applied to the simulation of gas flow. Work performed within the task reveals that codes do not need to be substantially modified from the laboratory models to reproduce full-scale tests: indeed, model parameters calibrated and validated at laboratory scale have been applied to predict field scale gas flow at Lasgit, including peak gas pressure and injected cumulative gas volume. By means of (1) the introduction of interfaces between blocks to reflect the experimental configuration and the (2) adjustment of some parameters (e.g., higher permeability), the updated models are able to represent most of the key features observed in the experimental data, even at a large scale.

Tamayo-Mas, E↗

Heat and mass transfer during a sudden loss of vacuum in a liquid helium cooled tube - Part III: Heat deposition in He II

A sudden loss of vacuum can be catastrophic for superconducting particle accelerators. In such an event, air leaks into the liquid-helium-cooled accelerator beamline tube and condenses on its inner surface, causing rapid boiling of the helium and dangerous pressure build-up. Understanding the coupled heat and mass transfer processes is important for the design of the beamline cryogenic system. Our past experimental study on nitrogen gas propagating in a copper tube cooled by normal liquid helium (He I) has revealed a nearly exponential slowing down of the gas front. A theoretical model that accounts for the interplay of the gas dynamics and the condensation was developed, which successfully reproduced various key observations. However, since many accelerator beamlines are actually cooled by superfluid helium (He II) in which the heat transfer is via a non-classical thermal counterflow mode, we need to extend our work to the He II cooled tube. This paper reports our systematic measurements using He II and the numerical simulations based on a modified model that accounts for the He II heat-transfer characteristics. By tuning the He II peak heat-flux parameter in our model, we have reproduced the observed gas dynamics in all experimental runs. The fine-tuned model is then utilized to reliably evaluate the heat deposition in He II. Finallly, this work not only advances our understanding of condensing gas dynamics but also has practical implications to the design codes for beamline safety.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Statistical detection of differentially abundant ions in mass spectrometry-based imaging experiments with complex designs

Mass Spectrometry Imaging (MSI) characterizes changes in chemical composition between regions of biological samples such as tissues. This translates into a statistical goal of class comparison, i.e. determining analytes that change in abundance between conditions more systematically than as expected by random variation. To reach accurate and reproducible conclusions, statistical analysis must appropriately reflect the initial research question, the design of the MSI experiment, and all the associated sources of variation. This manuscript highlights the importance of following these general statistical principles. Using the example of two case studies with complex experimental designs, and with dierent strategies of data acquisition, we demonstrate the extent to which choices made at key points of this workflow impact the results, and provide suggestions for appropriate design and analysis of MSI experiments that aim at detecting dierentially abundant analytes.

NanoDESI, mass spectrometry, MSIQuickView↗

A crystal plasticity finite element model embedding strain-rate sensitivities inherent to deformation mechanisms: Application to alloy AZ31

We report the fundamental power-law relationship representing the flow rule in crystal visco-plasticity ensures uniqueness in the selection of slip systems accommodating imposed plastic strain-rates. The power-law relationship also introduces an artificially high strain-rate sensitivity in crystal plasticity simulations, unless a high value of the power-law exponent is used. However, the use of high values for the exponent is limited by numerical tractability. This paper presents a numerical method implemented in a crystal plasticity finite element (CPFE) model for embedding any value of the power-law exponent reflecting the true material strain-rate sensitivity. Importantly, the method does not increase computation time involved in the simulations. The enhanced CPFE model is used to interpret and predict a complex strain-rate sensitive response and microstructural evolution of AZ31 Mg alloy. Measured values of strain-rate sensitivity for slip and twinning modes are used in the simulations. Calculations show that the model successfully captures the phenomena pertaining to the effect of changing applied strain-rate on the mechanical response including flow stress and evolution of texture and twinning for a broad range of strain-rates ranging from 10 -3 s -1 to 10 3 s -1 and loading orientations in tension and compression. It is shown that such predictions are a consequence of not only relative amounts of slip and twinning activities driven by a set of accurately characterized hardening law parameters but also values of the strain-rate sensitivities inherent to individual deformation mechanisms. Besides, the model validates the measured strain-rate dependency of deformation mechanisms while accurately reproducing the mechanical data. Hence, the model can be used to verify and further refine or infer measured strain-rate sensitivity per deformation mechanism by reproducing experimental data.

36 MATERIALS SCIENCE↗

Modeling of fluid injection-induced fault reactivation using coupled fluid flow and mechanical interface model

The present study is aimed at developing a numerical model to reproduce coupled hydro-mechanical processes associated with fault reactivation by fluid injection in low permeability rock, as part of the DECOVALEX-2019 project Task B. We proposed a modeling approach for simulating the processes using the TOUGH-FLAC simulator, and modeled a fault reactivation experiment conducted at Mont Terri Rock Laboratory in Switzerland. The first step of the study involved benchmark calculations considering a simplified fault plane and geometry. Fluid flow along a fault was modeled using elements of aperture-sized thickness on the basis of Darcy's law and the cubic law in TOUGH2, whereas the mechanical behavior of a single fault was represented by zero-thickness interface elements in FLAC3D upon which a slip and/or separation is allowed. A methodology to connect a TOUGH2 volume element to a FLAC3D interface element was developed for handling the hydro-mechanical interactions on the fault during fluid injection. Two different fault models for describing the evolutions of hydraulic aperture by elastic fracture opening and failure-induced aperture increase were considered in the benchmark calculations. In the coupling process, the changes in geometrical features and hydrological properties induced by mechanical deformation were continuously updated. The transient responses of the fault and host rock to stepwise pressurization were examined during the simulation. The hydro-mechanical behavior, including the injection flow rate, pressure distribution around the borehole, stress conditions, and displacements in normal and shear directions were monitored in the surrounding rock and along the fault. The results of benchmark calculations suggest that the developed model reasonably represents the hydro-mechanical behavior of a fault and the surrounding rock. This modeling approach was applied to the fault reactivation experiment of the Mont Terri Rock Laboratory. In this interpretive modeling, a parametric study was conducted to examine the effects of input parameters regarding in situ stress and fault properties on the hydro-mechanical responses of the fault to water injection. Then, an optimal parameter set to reproduce the field experiment results was chosen by trial-and-error. The injection flow rate and pressure response during fault reactivation closely matched those obtained at the site, which indicates the capability of the model to appropriately capture the progressive pathway evolution during fault reactivation tests at the site. Finally, the anchor displacements were overestimated by the model, but a fair agreement was obtained in terms of the order of magnitude and the variation tendency.

58 GEOSCIENCES↗

Prostate Bed Delineation Guidelines for Postoperative Radiation Therapy: On Behalf Of The Francophone Group of Urological Radiation Therapy

Prostate bed (PB) irradiation is considered the standard postoperative treatment after radical prostatectomy (RP) for tumors with high-risk features or persistent prostate-specific antigen, or for salvage treatment in case of biological relapse. Four consensus guidelines have been published to standardize practices and reduce the interobserver variability in PB delineation but with discordant recommendations. To improve the reproducibility in the PB delineation, the Francophone Group of Urological Radiotherapy (Groupe Francophone de Radiothérapie Urologique [GFRU]) worked to propose a new and more reproducible consensus guideline for PB clinical target volume (CTV) definition.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

A scalable and tunable thermoreversible polymer for 3D human pluripotent stem cell biomanufacturing

Human pluripotent stem cells (hPSCs) are an exciting and promising source to enable cell replacement therapies for a variety of unmet medical needs. Though hPSCs can be successfully derived into numerous physiologically relevant cell types, effective translation to the clinic is limited by challenges in scalable production of high-quality cells, cellular immaturity following the differentiation process, and the use of animal-derived components in culture. To address these limitations, we have developed a fully defined, reproducible, and tunable thermoreversible polymer for high-quality, scalable 3D cell production. Our reproducible synthesis method enables precise control of gelation temperature (24°C–32°C), hydrogel stiffness (100–4000 Pa), and the prevention of any unintended covalent crosslinking. After material optimization, we demonstrated hPSC expansion, pluripotency maintenance, and differentiation into numerous lineages within the hydrogel. Overall, this 3D thermoreversible hydrogel platform has broad applications in scalable, high-quality cell production to overcome the biomanufacturing burden of stem cell therapy.

59 BASIC BIOLOGICAL SCIENCES↗

Investigations of vertical wind variations at a mountain top in the Himalaya using Doppler Lidar observations and model simulations

Hight-resolved observations of vertical winds remain nearly non-existing over the Himalayas, despite of an­ticipated crucial role of vertical motions in transporting pollution across the Himalayan hms. The present study analyze the vertical wind observations from surface to 1 km above ground level over Manora Peak (29.4° N; 79.5° E; 1958 m ams!) in the Himalaya performed using a Doppler Lidar during the Ganges Valley Aerosol Experiment (GVAX). Vertical wind exhibited a pronounced diurnal variability at Manora Peak comprising of upward motions during the daytime (05-10 UT) and downward motions during nighttime typical of a mountain­valley system. Mean vertical wind speeds are observed to be varying from -0.8 to +0.8 ms- 1 during the study period with a variance of 0.1-1.5 m2s·2, which is attributed to the thermally driven turbulence. Mean vertical winds are observed to be stronger in the Doppler Lidar profiles above Manora Peak (-0_8 to 0.8 ms- 1) as compared to near surface measurements at this station using an ultrasonic anemometer ( -0.4 to 0.4 ms - 1 ), and low altitude stations in India. Daytime vertical wind speeds are observed to be higher during pre-monsoon (0.81 ms- 1), as compared to post-monsoon (0.24 ms- 1) and winter (0.33 ms- 1)_ Average Black Carbon (BC) concentrations are significantly higher during strong upward vertical winds, which indicates efficient transport of polluted air mass from low-altitude regions to the Himalaya. Weather Research and Forecasting (WRF) model reproduces the observed diurnal pattern in the vertical wind at the observation site however the model un­derestimates the variability.

Shukla, K K.↗

Meshless discretization of the discrete-ordinates transport equation with integration based on Voronoi cells

The time-dependent, gray, linear radiation transport equation is discretized using the meshless local Petrov-Galerkin method with reproducing kernels. The integration is performed using a Voronoi tessellation, which creates a partition of unity that only depends on the position and extent of the kernels. The resolution of the integration automatically follows the particles and requires no manual adjustment. The discretization includes streamline-upwind Petrov-Galerkin stabilization to prevent oscillations and improve numerical conditioning. The angular quadrature is selectively refineable to increase angular resolution in chosen directions. The time discretization is done using backward Euler. The transport solve for each direction and the solve for the scattering source are both done using Krylov iterative methods. The results indicate first-order convergence in time and second-order convergence in space for linear reproducing kernels.

97 MATHEMATICS AND COMPUTING↗

Magnetothermal properties of Ho 1-x Dy x Al 2 (x = 0, 0.05, 0.10, 0.15, 0.25 and 0.50) compounds

Magnetic and magnetocaloric properties of H o 1 - x D y x A l 2 compounds with x = 0 , 0.05 , 0.10 , 0.15 , 0.25 and 0.50 , modelled using a Hamiltonian that includes the exchange interactions between Ho-Dy, Ho-Ho and Dy-Dy ions in addition to the crystalline electric field and the Zeeman effects, have been compared with those determined experimentally. In order to reproduce experimentally observed global ferromagnetic ordering temperatures and spin reorientation transition temperatures as x Dy varies, the exchange interactions between Ho-Dy and Ho-Ho were set as free parameters and adjusted to match the experimental results. We demonstrate that heat capacity of polycrystalline materials in non-zero magnetic fields can be satisfactory reproduced by using the average of multiple magnetic field directions with respect to the crystallographic coordinate system, while reasonably good agreement between experimentally determined and theoretically predicted magnetocaloric effects can be achieved considering an average of only three field directions.

36 MATERIALS SCIENCE↗

Patchy particle model of hydrated amorphous silica

Glasses corroded in static aqueous conditions typically reach a slow, residual rate of dissolution as a result of the complex interplay between multiple processes. While intrinsically suited to address this problem, Monte Carlo (MC) models developed to date have relied on lattices to describe the amorphous structure of glass and are thus unable to reproduce the residual rate of glass corrosion. A recently developed MC approach based on amorphous structures derived from molecular dynamics simulations offers a solution [Kerisit and Du J. Non-Cryst. Solids 522 (2019) 119601], but it requires a simple model that can rapidly relax the glass-water interface upon each dissolution/condensation event to retain the ability of MC simulations to reach large spatial and temporal scales. To this end, a patchy particle model of hydrated amorphous silica was developed and evaluated against atomistic simulations in this work. Models of water and amorphous silica were first developed separately, and cross terms were then defined to enable simulations of hydrated amorphous silica structures with varying water content. While the nature of its interaction potential prevents the patchy particle model from reproducing simultaneously the structure and dynamics of the systems of interest with a single set of parameters, it described well the connectivity of hydrated amorphous silica structures and the local coordination geometry of individual species. Therefore, this model opens the door to MC simulations of the residual rate of glass corrosion and offers an alternative to atomistic models to investigate the evolution of silica gels over large spatial and temporal scales.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Effect of interatomic potential on the energetics of hydrogen and helium-vacancy complexes in bulk, or near surfaces of tungsten

Hydrogen (H) trapping by helium-vacancy (He$-$V) complexes in bulk and the near surface region of tungsten (W) have been investigated by molecular statics calculations that evaluate two different W$-$H interatomic potentials, which use the same W$-$He, He$-$He and He$-$H potentials. One of the W$-$H potentials is a bond-order potential (BOP) developed by Juslin et al., while the other is an embedding atom method (EAM) potential developed by Wang et al. Both potentials overestimate the H binding energies to He clusters in bulk W, as compared to DFT calculations, but properly predict the functional form of the H binding energies to He clusters with increasing number of He and H. The BOP simulations reveal that H binding energies to He x V complexes generally increase with increasing number of He. However, the EAM results indicate that the H binding energy as a function of number of He depends on the number of H, and the H binding energies change slightly at high He content. Compared with available DFT data, both BOP and EAM underestimate the H binding energies to He x V 2 H m complexes. Here, the BOP reproduces the He formation energy below a W surface, while the EAM potential better reproduces the H formation energy and the interactions between H and He$-$V complexes. Based on these comparisons, we determine that the EAM potential is more accurate than BOP for large-scale molecular dynamics simulations of W$-$He$-$H interactions. The EAM potential predicts that the difference in the average binding energies of H to stable He$-$V complexes near the W surface is less than 0.2 eV and the difference decreases with increasing He content. Thus, the EAM potential indicates that the effect of surfaces on H binding energies to large He$-$V complexes below the W surfaces can be ignored.

36 MATERIALS SCIENCE↗

Development and application of a uranium mononitride (UN) potential: Thermomechanical properties and Xe diffusion

We report that atomic-scale modeling of thermophysical and defect properties of uranium mononitride (UN) plays an important role in establishing a better understanding and improved models of UN fuel performance. Having an accurate interatomic potential is crucial for generating reliable data at finite temperatures using molecular dynamic simulations. We report a new interatomic potential for UN, based on a combination of many-body and pairwise interactions, a simple form that we later show could be easily adapted to include Xe-U and Xe-N interactions, i.e., generating a U-N-Xe interatomic potential. The potential was fitted to experimental thermal expansion and single crystal elastic constants, as well as Frenkel, Schottky, anti-Schottky, and antisite pair reaction energies from density functional theory (DFT) calculations. Using the potential, we successfully reproduced experimental lattice parameters, thermal expansion, single crystal elastic constants, and temperature dependent heat capacity. The potential also performs reasonably well in reproducing the energy of the aforementioned stoichiometric defect reactions and defect migration barriers calculated using DFT. However, the potential underestimates the energy difference between the tetrahedral and dumbbell uranium interstitials, and a more complex potential form might be needed to overcome this issue. The potential was also used to predict UN single crystal elastic constants and elastic properties at different temperatures, showing that UN becomes softer and more compressible with increasing temperature. We also compare our potential against literature data from previous empirical potentials, demonstrating similar or better behavior depending on the property of interest. To enable the simulation of Xe in UN a Buckingham potential has been fitted to DFT-derived Xe incorporation energies. The potential was then used to determine the activation energy for Xe diffusion due to various Xe-containing defects, with {XeU : VU} exhibiting the lowest activation energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Effects of Composition and Oxidation States on the Structures of Chromium-Containing Sodium Silicate Glasses: Molecular Dynamics Simulations using Machine Learning Interatomic Potentials

Chromium represents a significant challenge for the vitrification of high-level nuclear waste into silicate and borosilicate glasses due to its low solubility and variable oxidation states, which can limit the waste loading due to promotion of crystallization or phase separation during processing. In this study, we modeled chromium containing silicate glasses using molecular dynamics simulations with three machine learning interatomic potentials (MLIPs), MACE, CHGNet, and PFP were employed, to gain insights on glass composition and oxidation states on the structures of these glasses. One of the goals is to evaluate their ability of these MLIPs to accurately represent the general structure of silicate glasses and chromium local environments as a function of chromium oxidation states. Density Functional Theory (DFT) based calculations and experimental data such as neutron structure factors were used to validate the structural models. It was found that the foundation models of all three MLIPs are able to reproduce general structural features of the sodium silicate glass structure consistent with experimental and DFT data, but only CHGNet and PFP can accurately capture the oxidation states and local environment of chromium: tetrahedral for Cr6+ and octahedral for Cr3+. Furthermore, we studied the effect of varying Cr3+/ Cr6+ (Cr3+/Crtotal) ratio and total chromium content using PFP. Our results show that Cr6+ enhances network polymerization by reducing non-bridging oxygens through Na? charge compensation required due to the formation of chromate (CrO42-) species, while Cr³? acts as a network modifier that disrupts connectivity. System size effects on the structural characteristics and chromium environments were also tested using the PFP potential. This work highlights the importance of careful validation on the precision, transferability, and potential of MLIPs for modeling glasses containing transition metal elements that can exist in multiple oxidation states. It is also encouraging to see the foundational models are all three MLFFs are able to reproduce the basic sodium silicate glass structures, while suggesting additional training or refining is needed to improve the description of more complex systems containing transition metals.

Puga, Christina L.↗