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At least 739 records · Page 41

Assessing the Quality of Molecular Simulations for Vapor–Liquid Equilibria: An Analysis of the TraPPE Database

As molecular modeling and simulation techniques become increasingly important sources of thermophysical property and phase equilibrium data, the ability to assess the robustness of that data becomes more critical. Recently, the use of the compressibility factor (Z) has been suggested as a metric for testing the quality of simulation data for vapor–liquid equilibria (VLE). Int his paper, we analyze predicted VLE data from the transferable potentials for phase equilibria (TraPPE) database and show that, apart from data entry or typographical errors, Z will always be well-behaved in Gibbs ensemble Monte Carlo (GEMC) simulations even when the simulations are not sufficiently equilibrated. However, this is not true for grand canonical Monte Carlo simulations. When the pressure is calculated from the internal forces, then pressure and density are strongly correlated for the vapor phase and, for GEMC simulations, it is recommended to treat Z as an instantaneous mechanical property. From analysis of the TraPPE VLE data, we propose a complementary metric based on the predicted vapor pressures at three neighboring temperatures and their deviation from a local Clausius–Clapeyron fit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High‐speed 4‐dimensional scanning transmission electron microscopy using compressive sensing techniques

Abstract Here we show that compressive sensing allows 4‐dimensional (4‐D) STEM data to be obtained and accurately reconstructed with both high‐speed and reduced electron fluence. The methodology needed to achieve these results compared to conventional 4‐D approaches requires only that a random subset of probe locations is acquired from the typical regular scanning grid, which immediately generates both higher speed and the lower fluence experimentally. We also consider downsampling of the detector, showing that oversampling is inherent within convergent beam electron diffraction (CBED) patterns and that detector downsampling does not reduce precision but allows faster experimental data acquisition. Analysis of an experimental atomic resolution yttrium silicide dataset shows that it is possible to recover over 25 dB peak signal‐to‐noise ratio in the recovered phase using 0.3% of the total data. Lay abstract : Four‐dimensional scanning transmission electron microscopy (4‐D STEM) is a powerful technique for characterizing complex nanoscale structures. In this method, a convergent beam electron diffraction pattern (CBED) is acquired at each probe location during the scan of the sample. This means that a 2‐dimensional signal is acquired at each 2‐D probe location, equating to a 4‐D dataset. Despite the recent development of fast direct electron detectors, some capable of 100kHz frame rates, the limiting factor for 4‐D STEM is acquisition times in the majority of cases, where cameras will typically operate on the order of 2kHz. This means that a raster scan containing 256^2 probe locations can take on the order of 30s, approximately 100‐1000 times longer than a conventional STEM imaging technique using monolithic radial detectors. As a result, 4‐D STEM acquisitions can be subject to adverse effects such as drift, beam damage, and sample contamination. Recent advances in computational imaging techniques for STEM have allowed for faster acquisition speeds by way of acquiring only a random subset of probe locations from the field of view. By doing this, the acquisition time is significantly reduced, in some cases by a factor of 10‐100 times. The acquired data is then processed to fill‐in or inpaint the missing data, taking advantage of the inherently low‐complex signals which can be linearly combined to recover the information. In this work, similar methods are demonstrated for the acquisition of 4‐D STEM data, where only a random subset of CBED patterns are acquired over the raster scan. We simulate the compressive sensing acquisition method for 4‐D STEM and present our findings for a variety of analysis techniques such as ptychography and differential phase contrast. Our results show that acquisition times can be significantly reduced on the order of 100‐300 times, therefore improving existing frame rates, as well as further reducing the electron fluence beyond just using a faster camera.

Robinson, Alex W.↗

Measurements of K-edge and L-edge extended x-ray absorption fine structure at the national ignition facility (invited)

High-energy-density laser facilities and advances in dynamic compression techniques have expanded access to material states in the Terapascal regime relevant to inertial confinement fusion, planetary science, and geophysics. However, experimentally determining the material temperature in these extreme conditions has remained a difficult challenge. Extended X-ray Absorption Fine Structure (EXAFS), referring to the modulations in x-ray absorption above an absorption edge from photoelectrons’ interactions with neighboring atoms, has proven to be a versatile and robust technique for probing material temperature and density for mid-to-high Z elements under dynamic compression. The current platform at the National Ignition Facility has developed six configurations for EXAFS measurements between 7 and 18 keV for different absorption edges (Fe K, Co K, Cu K, Ta L3, Pb L3, and Zr K) using a curved-crystal spectrometer and a bright, continuum foil x-ray source. Here, in this work, we describe the platform geometry, x-ray source performance, spectrometer resolution and throughput, design considerations, and data in ambient and dynamic-compression conditions.

36 MATERIALS SCIENCE↗

Equation of state of dense neon and krypton plasmas in the partial ionization regime

The compression behaviors of dense neon and krypton plasmas over a wide pressure-temperature range are investigated by self-consistent fluid variational theory. The ionization degree and equation of state of dense neon and krypton are calculated in the density-temperature range of 0.01–10 g/cm{sup 3} and 4–50 kK. A region of thermodynamic instability is found which is related to the plasma phase transition. The calculated shock adiabat and principal Hugoniot of liquid krypton are in good agreement with available experimental data. The predicted results of shock-compressed liquid neon are presented, which provide a guide for dynamical experiments or numerical first-principle calculations aimed at studying the compression properties of liquid neon in the partial ionization regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Observation of dual-mode, Kelvin-Helmholtz instability vortex merger in a compressible flow

Here, we report the first observations of Kelvin-Helmholtz vortices evolving from well-characterized, dual-mode initial conditions in a steady, supersonic flow. The results provide the first measurements of the instability's vortex merger rate and supplement data on the inhibition of the instability's growth rate in a compressible flow. These experimental data were obtained by sustaining a shockwave over a foam-plastic interface with a precision-machined seed perturbation. This technique produced a strong shear layer between two plasmas at high-energy-density conditions. The system was diagnosed using x-ray radiography and was well-reproduced using hydrodynamic simulations. Experimental measurements imply that we observed the anticipated vortex merger rate and growth inhibition for supersonic shear flow.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Simultaneous observations of traveling convection vortices: Ionosphere-thermosphere coupling: M-I-T COUPLING OF TCV

We present simultaneous observations of magnetosphere-ionosphere-thermosphere coupling over Svalbard during a traveling convection vortex (TCV) event. Various spaceborne and ground-based instruments made coordinated measurements, including magnetometers, particle detectors, an all-sky camera, European Incoherent Scatter (EISCAT) Svalbard Radar, Super Dual Auroral Radar Network (SuperDARN), and SCANning Doppler Imager (SCANDI). The instruments recorded TCVs associated with a sudden change in solar wind dynamic pressure. The data display typical features of TCVs including vortical ionospheric convection patterns seen by the ground magnetometers and SuperDARN radars and auroral precipitation near the cusp observed by the all-sky camera. Simultaneously, electron and ion temperature enhancements with corresponding density increase from soft precipitation are also observed by the EISCAT Svalbard Radar. The ground magnetometers also detected electromagnetic ion cyclotron waves at the approximate time of the TCV arrival. This implies that they were generated by a temperature anisotropy resulting from a compression on the dayside magnetosphere. SCANDI data show a divergence in thermospheric winds during the TCVs, presumably due to thermospheric heating associated with the current closure linked to a field-aligned current system generated by the TCVs. We conclude that solar wind pressure impulse-related transient phenomena can affect even the upper atmospheric dynamics via current systems established by a magnetosphere-ionosphere-thermosphere coupling process.

79 ASTRONOMY AND ASTROPHYSICS↗

Utah FORGE: Well 52-21 Logs and Data: Roosevelt Hot Spring Area

This is a compilation of logs and data from Well 52-21 in the Roosevelt Hot Springs area in Utah. This well is also in the Utah FORGE study area. The file is in a compressed .zip format and there is a data inventory table (Excel spreadsheet) in the root folder that is a guide to the data that is accessible in subfolders.

15 GEOTHERMAL ENERGY↗

Utah FORGE: Well 82-33 Logs and Data, Roosevelt Hot Spring Area

This is a compilation of logs and data from Well 82-33 in the Roosevelt Hot Springs area in Utah. This well is also in the Utah FORGE study area. The file is in a compressed .zip format and there is a data inventory table (Excel spreadsheet) in the root folder that is a guide to the data that is accessible in subfolders.

15 GEOTHERMAL ENERGY↗

Utah FORGE: Well 9-1 Logs and Data from Roosevelt Hot Springs Area

This is a compilation of logs and data from Well 9-1 in the Roosevelt Hot Springs area in Utah. This well is also in the Utah FORGE study area. The file is in a compressed .zip format and there is a data inventory table (Excel spreadsheet) in the root folder that is a guide to the data that is accessible in subfolders.

15 GEOTHERMAL ENERGY↗

A Hybrid Framework Combining Model-Based and Data-Driven Methods for Hierarchical Decentralized Robust Dynamic State Estimation: Preprint

This paper combines model-based and data-driven methods to develop a hierarchical decentralized robust dynamic state estimator (DSE). A two-level hierarchy is proposed, where the lower level is comprised of robust model-based decentralized DSEs. The state estimates sent from the lower level are received at the upper level, where they are filtered by a robust data- driven DSE, after a principled sparse selection. This selection allows us to shrink the dimension of the problem at the upper level, and hence to speed up the computational time significantly. The proposed hybrid framework does not depend upon the centralized infrastructure of the control centers, thus it can be completely embedded into the wide-area measurement systems. This feature will ultimately facilitate the placement of hierarchical decentralized control schemes at the phasor data concentrator (PDC) locations. Also, the network model is not necessary, thus a topology processor is not required. Finally, there is no assumption on the dynamics of the electric loads. The proposed framework is tested on a 2000-bus network.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Lost Circulation Materials in Geothermal Drilling: Thermal Degradation, Viscosity, Compression, and Flow Loop Tests

This dataset provides a set of experimental data on the performance of lost circulation materials (LCMs) used in geothermal drilling operations. It includes results from four distinct tests: thermal degradation, viscosity measurements, compression tests, and high-temperature flow loop experiments. The materials tested, such as cedar fiber, cotton seed hulls, magma fiber, microcellulose, and sawdust, were analyzed under a range of conditions to assess their effectiveness in mitigating fluid losses in geothermal wells. Data on thermal degradation explores mass loss, water loss, and gas release for each material when subjected to temperatures between 90C and 250C. Viscosity measurements capture the behavior of LCM mixtures under different temperatures, while compression tests investigate the structural integrity of both undegraded and thermally degraded materials. The high-temperature flow loop experiments simulate geothermal well conditions, analyzing how different materials and mixtures affect fluid flow and sealing performance in a fractured reservoir environment. In addition to the experimental data, the dataset includes photos documenting the materials, schematics of test setups, and several published manuscripts that provide detailed insights into the experimental methods and findings.

15 GEOTHERMAL ENERGY↗

Model Fit to Experimental Data for Foam-Assisted Deep Vadose Zone Remediation

Foam has been regarded as a promising means of remeidal amendment delivery to overcome subsurface heterogeneity in subsurface remediation processes. This study investigates how a foam model, developed by Method of Characteristics and fractional flow analysis in the companion paper of Roostapour and Kam (2012), can be applied to make a fit to a set of existing laboratory flow experiments (Zhong et al., 2009) in an application relevant to deep vadose zone remediation. This study reveals a few important insights regarding foam-assisted deep vadose zone remediation: (i) the mathematical framework established for foam modeling can fit typical flow experiments matching wave velocities, saturation history , and pressure responses; (ii) the set of input parameters may not be unique for the fit, and therefore conducting experiments to measure basic model parameters related to relative permeability, initial and residual saturations, surfactant adsorption and so on should not be overlooked; and (iii) gas compressibility plays an important role for data analysis, thus should be handled carefully in laboratory flow experiments. Foam kinetics, causing foam texture to reach its steady-state value slowly, may impose additional complications.

Roostapour, A.↗

Energy balance and Alfvén Mach numbers in compressible magnetohydrodynamic turbulence with a large-scale magnetic field

Energy equipartition is a powerful theoretical tool for understanding astrophysical plasmas. It is invoked, for example, to measure magnetic fields in the interstellar medium (ISM), as evidence for small-scale turbulent dynamo action, and, in general, to estimate the energy budget of star-forming molecular clouds. Here, in this study, we motivate and explore the role of the volume-averaged root-mean-squared (rms) magnetic coupling term between the turbulent, δB , and large-scale, B 0 , fields, $\langle$(δB·B 0 ) 2 $\rangle$$_{V}^{1/2}$. By considering the second moments of the energy balance equations we show that the rms coupling term is in energy equipartition with the volume-averaged turbulent kinetic energy for turbulence with a sub-Alfvénic large-scale field. Under the assumption of exact energy equipartition between these terms, we derive relations for the magnetic and coupling term fluctuations, which provide excellent, parameter-free agreement with time-averaged data from 280 numerical simulations of compressible magnetohydrodynamic (MHD) turbulence. Furthermore, we explore the relation between the turbulent mean field and total Alfvén Mach numbers, and demonstrate that sub-Alfvénic turbulence can only be developed through a strong, large-scale magnetic field, which supports an extremely super-Alfvénic turbulent magnetic field. This means that the magnetic field fluctuations are significantly subdominant to the velocity fluctuations in the sub-Alfvénic large-scale field regime. Throughout our study, we broadly discuss the implications for observations of magnetic fields and understanding the dynamics in the magnetized ISM.

79 ASTRONOMY AND ASTROPHYSICS↗

HPC Campaign Management: Remote data access with user-defined error bound using ADIOS and ZFP

Remote access to large-scale scientific datasets, like those generated by combustion simulations or other high-performance computing (HPC) applications, presents a significant challenge. Downloading entire datasets is often impractical due to their size and the bandwidth limitations of typical networks. To address this challenge, we propose a novel approach that enables efficient remote access to large datasets distributed across multiple facilities. Our method enables technologies to download only the data values of a select variable, in a select region of interest, to a user-defined accuracy. For this purpose, we extended the ADIOS IO library to provide read functions with user-defined accuracy, a remote data server that understands multidimensional selections of specific variables, steps and accuracy from an ADIOS dataset, and which uses lossy compression on the remote site to reduce the data to be transferred back to the client. In addition, our extension of the ADIOS library collects metadata from multiple datasets in small files called Campaign Archives, which can be shared among project participants on any HPC, cloud or laptop, and which can easily facilitate the discovery of content and pointers to the data location as well as remote access to the data by local tools as if data was local. This feature called Campaign Management, enables a group of scientists to manage related datasets stored in multiple files, across multiple facilities as if it was in a single file/database. We demonstrate the effectiveness of our approach using a 1.5 TB dataset from the S3D combustion simulation on Frontier at the Oak Ridge Leadership Facility. Even a single variable from this dataset, at 64 GB, is too large to be processed on a standard laptop. We show two different reading patterns for 2D plots and 3D visualization, with careful settings that a scientist studying combustion data would do and show that running the same Python scripts on Frontier directly takes comparable time than running them on the local laptop with remote access to the data on Frontier.

Podhorszki, Norbert [ORNL] (ORCID:000000019647542X↗

Cognition at the Point of Sensing

Over the last 15 years, compressive sensing techniques have been developed which have the potential to greatly reduce the amount of data collected by systems while preserving the amount of information obtained. A cost of this efficiency is that a computationally-intensive optimization routine must be used to put the sensed data into a form that a person can interpret. At the same time, machine learning techniques have experienced tremendous growth as well. Machines have demonstrated the ability learn how to effectively perform tasks such as detection and classification at speeds much faster than humanly possible. Our goal in this project was to study the feasibility of using compressive sensing systems "at the edge." That is, how can compressive sensing sensors be deployed such that information is created at the remote sensor rather than sending raw data to a central processing location? Studies were performed to analyze whether machine learning could be done on the compressively sensed data in its raw form. If a machine is performing the task, is it possible to do so without putting the data into a human interpretable form? We show that this is possible for some systems, in particular a compressive sensing snapshot imaging spectrometer. Machine learning tasks were demonstrated to be more effective and more robust to noise when the machine learning algorithm worked on data in its raw form. This system is shown to outperform a traditional spectrometer. Techniques for reducing the complexity of the reconstruction routine were also analyzed. Techniques for such as data regularization, deep neural networks, and matrix completion were studied and shown to have benefits over traditional reconstruction techniques. In this project we showed that compressive sensing sensors are indeed feasible at the edge. As always, sensors and algorithms must be carefully tuned to work in the constrained environment. In this project we developed tools and techniques to enable those analyses.

47 OTHER INSTRUMENTATION↗

Reference Correlation for the Viscosity of Carbon Dioxide

A comprehensive database of experimental and computed data for the viscosity of carbon dioxide (CO 2 ) was compiled and a new reference correlation was developed. Literature results based on an ab initio potential energy surface were the foundation of the correlation of the viscosity in the limit of zero density in the temperature range from 100 K to 2000 K. Guided symbolic regression was employed to obtain a new functional form that extrapolates correctly to T → 0 K and to 10 000 K. Coordinated measurements at low density made it possible to implement the temperature dependence of the Rainwater-Friend theory in the linear-in-density viscosity term. The residual viscosity could be formulated with a scaling term ργ/T the significance of which was confirmed by symbolic regression. The final viscosity correlation covers temperatures from 100 K to 2000 K for gaseous CO 2 , and from 220 K to 700 K with pressures along the melting line up to 8000 MPa for compressed and supercritical liquid states. The data representation is more accurate than with the previous correlations, and the covered pressure and temperature range is significantly extended. The critical enhancement of the viscosity of CO 2 is included in the new correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A control-oriented combustion model framework for compression ignition engines operating on low-reactivity fuel

This work focuses on zero-dimensional modeling of the heat release rate in a compression ignition engine operating on gasoline-like fuels. Due to the properties of gasoline, such as high volatility and longer ignition delay than diesel, the injection strategies can vary significantly from the operation with conventional diesel fuel. Different injection strategies are commonly used to achieve varying degrees of in-cylinder stratification in order to shape the combustion event and maximize efficiency. The proposed zero-dimensional combustion model was developed to account for the different stages in combustion caused by the fuel stratification. As the ignition delay model is an integral part of the entire combustion process and significantly affects the prediction accuracy, special attention has been paid to local phenomena influencing ignition delay. A one-dimensional spray model by Musculus and Kattke was employed in conjunction with a Lagrangian tracking approach in order to estimate the local air–fuel ratio within the spray tip, as a proxy for reactivity. The local air–fuel ratio, in-cylinder temperature and pressure were used in an integral fashion to estimate the ignition delay. Heat release rates were modeled using first-order non-linear differential equations. The proposed combustion model was validated against experimental data of a heavy-duty compression ignition engine with up to three injection events at mostly 1038 r/min and 14 bar brake mean effective pressure. Further validation of the model was carried out at other engine loads and speeds. Model prediction errors in CA50 of less than 1 °CA across all conditions were found. Modeling results of other combustion metrics such as combustion duration and indicated mean effective pressure are also highly satisfactory. In addition, the model has been shown to be capable of estimating the ringing intensity for most conditions.

Pamminger, Michael↗