SEARCH · Search NASA

Results for “Open Source Open Science”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,171 records · Page 65

All sources NASA NTRS DOE OSTI

DOE OSTI2017

astroABC : An Approximate Bayesian Computation Sequential Monte Carlo sampler for cosmological parameter estimation

Given the complexity of modern cosmological parameter inference where we arefaced with non-Gaussian data and noise, correlated systematics and multi-probecorrelated data sets, the Approximate Bayesian Computation (ABC) method is apromising alternative to traditional Markov Chain Monte Carlo approaches in thecase where the Likelihood is intractable or unknown. The ABC method is called"Likelihood free" as it avoids explicit evaluation of the Likelihood by using aforward model simulation of the data which can include systematics. Weintroduce astroABC, an open source ABC Sequential Monte Carlo (SMC) sampler forparameter estimation. A key challenge in astrophysics is the efficient use oflarge multi-probe datasets to constrain high dimensional, possibly correlatedparameter spaces. With this in mind astroABC allows for massive parallelizationusing MPI, a framework that handles spawning of jobs across multiple nodes. Akey new feature of astroABC is the ability to create MPI groups with differentcommunicators, one for the sampler and several others for the forward modelsimulation, which speeds up sampling time considerably. For smaller jobs thePython multiprocessing option is also available. Other key features include: aSequential Monte Carlo sampler, a method for iteratively adapting tolerancelevels, local covariance estimate using scikit-learn's KDTree, modules forspecifying optimal covariance matrix for a component-wise or multivariatenormal perturbation kernel, output and restart files are backed up everyiteration, user defined metric and simulation methods, a module for specifyingheterogeneous parameter priors including non-standard prior PDFs, a module forspecifying a constant, linear, log or exponential tolerance level,well-documented examples and sample scripts. This code is hosted online athttps://github.com/EliseJ/astroABC

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2018

Leaf area density from airborne LiDAR: Comparing sensors and resolutions in a temperate broadleaf forest ecosystem

Forest processes that play an essential role in carbon sequestration, such as light use efficiency, photosynthetic capacity, and trace gas exchange, are closely tied to the three-dimensional structure of forest canopies. However, the vertical distribution of leaf traits is not uniform; leaves at varying vertical positions within the canopy are physiologically unique due to differing light and environmental conditions, which leads to higher carbon storage than if light conditions were constant throughout the canopy. Due to this within-canopy variation, three-dimensional structural traits are critical to improving our estimates of global carbon cycling and storage by Earth system models and to better understanding the effects of disturbances on carbon sequestration in forested ecosystems. In this study, we describe a reproducible and open-source methodology using the R programming language for estimating leaf area density (LAD; the total leaf area per unit of volume) from airborne LiDAR. Using this approach, we compare LAD estimates at the Smithsonian Environmental Research Center in Maryland, USA, from two airborne LiDAR systems, NEON AOP and NASA G-LiHT, which differ in survey and instrument specifications, collections goals, and laser pulse densities. Furthermore, we address the impacts of the spatial scale of analysis as well as differences in canopy penetration and pulse density on LAD and leaf area index (LAI) estimates, while offering potential solutions to enhance the accuracy of these estimates. LAD estimates from airborne LiDAR can be used to describe the three-dimensional structure of forests across entire landscapes. Furthermore, this information can help inform forest management and conservation decisions related to the estimation of aboveground biomass and productivity, the response of forests to large-scale disturbances, the impacts of drought on forest health, the conservation of bird habitat, as well as a host of other important forest processes and responses.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Wyoming Trails Carbon Hub (WyoTCH)

The Wyoming Trails Carbon Hub (WyoTCH) project completed a front-end engineering and design (FEED) study for a commercial-scale, open-access carbon dioxide (CO 2 ) transport pipeline in Wyoming under U.S. Department of Energy (DOE) Award DEFE0032347, funded through the Bipartisan Infrastructure Law Carbon Capture Technology Program and administered by the National Energy Technology Laboratory. The project’s approach of designing a multi-source, multi-destination pipeline, rather than a dedicated line serving a single project, would lower the barrier to entry for individual CO 2 projects. The projects would leverage Wyoming's concentrated industrial and power generation CO 2 sources, its existing CO 2 pipeline infrastructure, and its extensive CO 2 storage and utilization capacity. This is the project's final technical report.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2015

UCX: An Open Source Framework for HPC Network APIs and Beyond, In: 2015 IEEE 23rd Annual Symposium on High-Performance Interconnects

This paper presents Unified Communication X (UCX), a set of network APIs and their implementations for high throughput computing. UCX comes from the combined effort of national laboratories, industry, and academia to design and implement a high-performing and highly-scalable network stack for next generation applications and systems. UCX design provides the ability to tailor its APIs and network functionality to suit a wide variety of application domains and hardware. We envision these APIs to satisfy the networking needs of many programming models such as Message Passing Interface (MPI), OpenSHMEM, Partitioned Global Address Space (PGAS) languages, task-based paradigms and I/O bound applications. To evaluate the design we implement the APIs and protocols, and measure the performance of overhead-critical network primitives fundamental for implementing many parallel programming models and system libraries. Our results show that the latency, bandwidth, and message rate achieved by the portable UCX prototype is very close to that of the underlying driver. With UCX, we achieved a message exchange latency of 0.89 us, a bandwidth of 6138.5 MB/s, and a message rate of 14 million messages per second. As far as we know, this is the highest bandwidth and message rate achieved by any network stack (publicly known) on this hardware.

Computer Science↗

DOE OSTI2023

N‐Doping Effects On Electrocatalytic Water Splitting of Non‐Noble High‐Entropy Alloy Nanoparticles Prepared by Inert Gas Condensation

Abstract The unique catalytic activities of high‐entropy alloys (HEAs) emerge from the complex interaction among different elements in a single‐phase solid solution. As a “green” nanofabrication technique, inert gas condensation (IGC) combined with laser source opens up a highly efficient avenue to develop HEA nanoparticles (NPs) for catalysis and energy storage. In this work, the novel N‐doped non‐noble HEA NPs are designed and successfully prepared by IGC. The N‐doping effects of HEA NPs on oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) are systematically investigated. The results show that N‐doping is conducive to improving the OER, but unfavorable for HER activity. The FeCoNiCrN NPs achieve an overpotential of 269.7 mV for OER at a current density of 10 mA cm −2 in 1.0 M KOH solution, which is among the best reported values for non‐noble HEA catalysts. The effects of the differences in electronegativity, ionization energy and electron affinity energy among mixed elements in N‐doped HEAs are discussed as inducing electron transfer efficiency. Combined with X‐ray photoelectron spectroscopy and the extended X‐ray absorption fine structure analysis, an element‐design strategy in N‐doped HEAs electrocatalysts is proposed to improve the intrinsic activity and ameliorate water splitting performance.

Chemistry↗

DOE OSTI2024

Assessing Spatial Representativeness of Global Flux Tower Eddy-Covariance Measurements Using Data from FLUXNET2015

Large datasets of carbon dioxide, energy, and water fluxes were measured with the eddy-covariance (EC) technique, such as FLUXNET2015. These datasets are widely used to validate remote-sensing products and benchmark models. One of the major challenges in utilizing EC-flux data is determining the spatial extent to which measurements taken at individual EC towers reflect model-grid or remote sensing pixels. To minimize the potential biases caused by the footprint-to-target area mismatch, it is important to use flux datasets with awareness of the footprint. This study analyze the spatial representativeness of global EC measurements based on the open-source FLUXNET2015 data, using the published flux footprint model (SAFE-f). The calculated annual cumulative footprint climatology (ACFC) was overlaid on land cover and vegetation index maps to create a spatial representativeness dataset of global flux towers. The dataset includes the following components: (1) the ACFC contour (ACFCC) data and areas representing 50%, 60%, 70%, and 80% ACFCC of each site, (2) the proportion of each land cover type weighted by the 80% ACFC (ACFCW), (3) the semivariogram calculated using Normalized Difference Vegetation Index (NDVI) considering the 80% ACFCW, and (4) the sensor location bias (SLB) between the 80% ACFCW and designated areas (e.g. 80% ACFCC and window sizes) proxied by NDVI. Finally, we conducted a comprehensive evaluation of the representativeness of each site from three aspects: (1) the underlying surface cover, (2) the semivariogram, and (3) the SLB between 80% ACFCW and 80% ACFCC, and categorized them into 3 levels. The goal of creating this dataset is to provide data quality guidance for international researchers to effectively utilize the FLUXNET2015 dataset in the future.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Elastic-instability–enabled locomotion

Locomotion of an organism interacting with an environment is the consequence of a symmetry-breaking action in space-time. Here we show a minimal instantiation of this principle using a thin circular sheet, actuated symmetrically by a pneumatic source, using pressure to change shape nonlinearly via a spontaneous buckling instability. This leads to a polarized, bilaterally symmetric cone that can walk on land and swim in water. In either mode of locomotion, the emergence of shape asymmetry in the sheet leads to an asymmetric interaction with the environment that generates movement––via anisotropic friction on land, and via directed inertial forces in water. Scaling laws for the speed of the sheet of the actuator as a function of its size, shape, and the frequency of actuation are consistent with our observations. The presence of easily controllable reversible modes of buckling deformation further allows for a change in the direction of locomotion in open arenas and the ability to squeeze through confined environments––both of which we demonstrate using simple experiments. Our simple approach of harnessing elastic instabilities in soft structures to drive locomotion enables the design of novel shape-changing robots and other bioinspired machines at multiple scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

SU-E-J-249: Correlation of Mean Lung Ventilation Value with Ratio of Total Lung Volumes

Purpose: Lung ventilation function measured from 4D-CT and from breathing correlated CT images is a novel concept to incorporate the lung physiologic function into treatment planning of radiotherapy. The calculated ventilation functions may vary from different breathing patterns, affecting evaluation of the treatment plans. The purpose of this study is to correlate the mean lung ventilation value with the ratio of the total lung volumes obtained from the relevant CTs. Methods: A ventilation map was calculated from the variations of voxel-to-voxel CT densities from two breathing phases from either 4D-CT or breathing correlated CTs. An open source image registration tool of Plastimatch was used to deform the inhale phase images to the exhale phase images. To calculate the ventilation map inside lung, the whole lung was delineated and the tissue outside the lung was masked out. With a software tool developed in house, the 3D ventilation map was then converted in the DICOM format associated with the planning CT images. The ventilation map was analyzed on a clinical workstation. To correlate ventilation map thus calculated with lung volume change, the total lung volume change was compared the mean ventilation from our method. Results: Twenty two patients who underwent stereotactic body irradiation for lung cancer was selected for this retrospective study. For this group of patients, the ratio of lung volumes for the inhale (Vin ) and exhale phase (Vex ) was shown to be linearly related to the mean of the local ventilation (Vent), Vin/Vex=1.+0.49*Vent (R2=0.93, p<0.01). Conclusion: The total lung volume change is highly correlated with the mean of local ventilation. The mean of local ventilation may be useful to assess the patient's lung capacity.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

SU-E-T-64: CG-Based Radiation Therapy Simulator with Physical Modeling for Avoidance of Collisions Between Gantry and Couch Or Patient

Purpose: It is time-consuming and might cause re-planning to check couch-gantry and patient-gantry collisions on a radiotherapy machine when using couch rotations for non-coplanar beam angles. The aim of this study was to develop a computer-graphics (CG)-based radiation therapy simulator with physical modeling for avoidance of collisions between gantry and couch or patient on a radiotherapy machine. Methods: The radiation therapy simulator was three-dimensionally constructed including a radiotherapy machine (Clinac iX, Varian Medical Systems), couch, and radiation treatment room according to their designs by using a physical-modeling-based computer graphics software (Blender, free and open-source). Each patient was modeled by applying a surface rendering technique to their planning computed tomography (CT) images acquired from 16-slice CT scanner (BrightSpeed, GE Healthcare). Immobilization devices for patients were scanned by the CT equipment, and were rendered as the patient planning CT images. The errors in the collision angle of the gantry with the couch or patient between gold standards and the estimated values were obtained by fixing the gantry angle for the evaluation of the proposed simulator. Results: The average error of estimated collision angles to the couch head side was -8.5% for gantry angles of 60 to 135 degree, and -5.5% for gantry angles of 225 to 300 degree. Moreover, the average error of estimated collision angles to the couch foot side was -1.1% for gantry angles of 60 to 135 degree, and 1.4% for gantry angles of 225 to 300 degree. Conclusion: The CG-based radiation therapy simulator could make it possible to estimate the collision angle between gantry and couch or patient on the radiotherapy machine without verifying the collision angles in the radiation treatment room.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2013

SBIR PHASE I FINAL REPORT: Adoption of High Performance Computational (HPC) Modeling Software for Widespread Use in the Manufacture of Welded Structures

Many US manufacturing companies have moved fabrication and production facilities off shore because of cheaper labor costs. A key aspect in bringing these jobs back to the US is the use of technology to render US-made fabrications more efficient overall with higher quality. A new initiative of the current administration has the goal of enhancing competitiveness to retain manufacturing jobs in the US. One significant competitive advantage that has emerged in the US over the last two decades is the use of virtual design for fabrication of large structures in the light and heavy materials industries. Industries that have used virtual design and analysis tools have reduced material parts size, developed environmentally-friendly fabrication processes, improved product quality and performance, and reduced manufacturing costs. Indeed, Caterpillar Inc. (CAT), one of the partners in this effort, continues to have a large fabrication presence in the US because of the use of weld fabrication modeling to optimize fabrications by controlling weld residual stresses and distortions and improving fatigue, corrosion, and fracture performance. This report describes Engineering Mechanics Corporation of Columbus (Emc2's) DOE SBIR Phase I results which extended an existing, state-of-the-art software code, VFT, currently used to design and model large welded structures prior to fabrication - to a broader range of products with widespread applications for small and medium-sized enterprises (SMEs). VFT helps control distortion, can minimize and/or control residual stresses, control welding microstructure, and pre-determine welding parameters such as weld-sequencing, pre-bending, thermal-tensioning, etc. VFT uses material properties, consumable properties, etc. as inputs. Through VFT, manufacturing companies can avoid costly design changes after fabrication. This leads to the concept of joint design/fabrication where these important disciplines are intimately linked to minimize fabrication costs. VFT currently is tied to a commercial solver which makes it prohibitively expensive for use by SMEs, as there is a significant licensing cost for the solver - over and above for the relatively minimal cost for VFT. Emc2 developed this software code over a number of years in close cooperation with CAT (Peoria, IL), who currently uses this code exclusively for worldwide fabrication, product design and development activities. The use of VFT has allowed CAT to move directly from design to product fabrication and helped eliminate (to a large extent) new product prototyping and subsequent testing. Additionally, CAT has been able to eliminate/reduce costly one-of-a-kind appliances used to reduce distortion effects due to fabrication. In this context, SMEs can realize the same kind of improved product quality and reduced cost through adoption of the adapted version of VFT for design and subsequent manufacture of new products. Emc2's DOE SBIR Phase I effort successfully adapted VFT so that SMEs have access to this sophisticated and proven methodology that is quick, accurate and cost effective and available on-demand to address weld-simulation and fabrication problems prior to manufacture. The open source code, WARP3D, a high performance finite element code mainly used in fracture and damage assessment of structures, was modified so that computational weld problems can be solved efficiently on multiple processors and threads with VFT. The thermal solver for VFT, based on a series of closed form solution approximations, was enhanced for solution on multiple processors greatly increasing overall speed. In addition, the graphical user interface (GUI) has been tailored to integrate these solutions with WARP3D. The GUI is used to define all the weld pass descriptions, number of passes, material properties, consumable properties, weld speed, etc. for the structure to be modeled. The GUI was improved to make it user-friendly for engineers that are not experts in finite element modeling. Finally, a plan for porting VFT onto the Ohio Supercomputer Center (OSC) through its hosted Manufacturing and Polymer Portal has been developed. This access route will permit SMEs to perform weld modeling to improve their competitiveness at a reasonable cost. All of these improvements are detailed in this repo

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2016

Demonstration of a rapidly-swept external cavity quantum cascade laser for atmospheric sensing applications

The application of quantum cascade lasers (QCLs) in atmospheric science for trace detection of gases has been demonstrated using sensors in point or remote sensing configurations. Many of these systems utilize single narrowly-tunable (~10 cm-1) distributed feedback (DFB-) QCLs that limit simultaneous detection to a restricted number of small chemical species like H2O or N2O. The narrow wavelength range of DFB-QCLs precludes accurate quantification of large chemical species with broad rotationally-unresolved vibrational spectra, such as volatile organic compounds, that play an important role in the chemistry of the atmosphere. External-cavity (EC-) QCL systems are available that offer tuning ranges >100 cm-1, making them excellent IR sources for measuring multiple small and large chemical species in the atmosphere. While the broad wavelength coverage afforded by an EC system enables measurements of large chemical species, most commercial systems can only be swept over their entire wavelength range at less than 10 Hz. This prohibits broadband simultaneous measurements of multiple chemicals in plumes from natural or industrial sources where turbulence and/or chemical reactivity are resulting in rapid changes in chemical composition on sub-1s timescales. At Pacific Northwest National Laboratory we have developed rapidly-swept EC-QCL technology that acquires broadband absorption spectra (~100 cm-1) on ms timescales. The spectral resolution of this system has enabled simultaneous measurement of narrow rotationally-resolved atmospherically-broadened lines from small chemical species, while offering the broad tuning range needed to measure broadband spectral features from multiple large chemical species. In this talk the application of this technology for open-path atmospheric measurements will be discussed based on results from laboratory measurements with simulated plumes of chemicals. The performance offered by the system for simultaneous detection of multiple chemical species will be presented.

Brumfield, Brian E.↗

DOE OSTI2025

Heavy quark mass effects in charged-current deep-inelastic scattering at approximate NNLO in the Aivazis-Collins-Olness-Tung scheme

The approximate SACOT-𝜒 scheme for heavy quark production in deep-inelastic scattering was initially formulated for the neutral current structure functions 𝐹 2 and 𝐹 𝐿 . We extend this approach to the charged current case (also including 𝐹 3 ), and thereby complete the definitions for the most relevant inclusive structure functions. Furthermore, we implement these structure functions in the open-source code APFEL++ which provides fast numerical evaluations over a wide kinematic range; this addition to the APFEL++ code is publicly available, with details provided in the Appendix. This SACOT-𝜒 implementation enables detailed numerical insights on the mass dependence of the structure functions and cross sections in the (𝑥,𝑄 2 )-plane for both neutral and charged current processes. We consider kinematic regions relevant for the experimental measurements from fixed-target 𝜈⁢ DIS experiments (NuTeV, CCFR, and Chorus) and HERA, and also projections for the upcoming EIC. In particular, the 𝜈⁢ DIS experiments reveal a surprisingly strong dependence on the mass effects, offering valuable insights that may help resolve long-standing challenges in accurately describing these datasets.

Risse, P. [Westfälische Wilhelms-Universität Münst↗

DOE OSTI2017

Biochemical and structural characterization of a novel arginine kinase from the spider Polybetes pythagoricus

Energy buffering systems are key for homeostasis during variations in energy supply. Spiders are the most important predators for insects and therefore key in terrestrial ecosystems. From biomedical interest, spiders are important for their venoms and as a source of potent allergens, such as arginine kinase (AK, EC 2.7.3.3). AK is an enzyme crucial for energy metabolism, keeping the pool of phosphagens in invertebrates, and also an allergen for humans. In this work, we studied AK from the Argentininan spider Polybetes pythagoricus ( Pp AK), from its complementary DNA to the crystal structure. The Pp AK cDNA from muscle was cloned, and it is comprised of 1068 nucleotides that encode a 384-amino acids protein, similar to other invertebrate AKs. The apparent Michaelis-Menten kinetic constant ( K m ) was 1.7 mM with a k cat of 75 s –1 . Two crystal structures are presented, the apo Pv AK and Pp AK bound to arginine, both in the open conformation with the active site lid (residues 310–320) completely disordered. The guanidino group binding site in the apo structure appears to be organized to accept the arginine substrate. Lastly, these results contribute to knowledge of mechanistic details of the function of arginine kinase.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Pseudonymization at Scale: OLCF’s Summit Usage Data Case Study

The analysis of vast amounts of data and the processing of complex computational jobs have traditionally relied upon high performance computing (HPC) systems, which offer reliable and efficient management of large-scale computational and data resources. Understanding these analyses’ needs is paramount for designing solutions that can lead to better science, and similarly, understanding the characteristics of the user behavior on those systems is important for improving user experiences on HPC systems. A common approach to gathering data about user behavior is to extract workload characteristics from system log data available only to system administrators. Recently at Oak Ridge Leadership Computing Facility (OLCF), however, we unveiled user behavior about the Summit supercomputer by collecting data from a user’s point of view with ordinary Unix commands.In this paper, we discuss the process, challenges, and lessons learned while preparing this dataset for publication and submission to an open data challenge. The original dataset contains personal identifiable information (PII) about the users of OLCF which needed be masked prior to publication, and we determined that anonymization, which scrubs PII completely, destroyed too much of the structure of the data to be interesting for the data challenge. We instead chose to pseudonymize the dataset, which reduced the linkability of the dataset to the users’ identities. Pseudonymization is significantly more computationally expensive than anonymization, and the size of our dataset, which is approximately 175 million lines of raw text, necessitated the development of a parallelized workflow that could be reused on different HPC machines. We demonstrate the scaling behavior of the workflow on two leadership class HPC systems at OLCF, and we show that we were able to bring the overall makespan time from an impractical 20+ hours on a single node down to around 2 hours. As a result of this work, we release the entire pseudonymized dataset and make the workflows and source code publicly available.

Maheshwari, Ketan↗

DOE OSTI2019

Mesoscale Numerical Characterization of Kevlar and Carbon–Kevlar Hybrid Plain-Woven Fabric Compression Behavior

A mesoscale finite element model (FEM) of the plain-woven fabric representative elementary volume (REV/unit cell) is developed. The developed FEM is used to predict the nonlinear compaction behavior of monolithic and intraply hybrid fabric made of high-strength carbon and Kevlar fibers. For geometrical modeling of the fabric REV, TexGen, an open-source geometrical modeling software (developed at Nottingham University), is utilized, and for mechanical characterization, FE simulation tool Abaqus{sup ®} is used. Geometrical nonlinearity of the fabric, including periodic boundary conditions and yarn interactions, is incorporated in the REV FE model. Material nonlinearity caused by transversely isotropic behavior of fibrous yarns is implemented through the user material subroutine form in FE simulation along with local orientation assigned to each yarn in the REV. Material properties of fibers are extracted from the literature and supplier data. The compression behavior of monolithic Kevlar and hybrid carbon–Kevlar (carbon warp and Kevlar weft yarns, C–K) fabric is predicted using the proposed FE model. FEM-predicted results were found to have good agreement with the experimentally obtained ones. Results depict that C–K hybrid fabrics have improved compression strength. Hybridization effect is governed by yarns mutual interaction, yarn area at crossovers, and transverse in-plane properties of the interyarn hybridized fabric. The proposed FE model can be used to predict the mechanical behavior of woven fabrics with different weaving patterns, unit cell geometry, material properties, and loading conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2018

IMG/M v.5.0: an integrated data management and comparative analysis system for microbial genomes and microbiomes

The Integrated Microbial Genomes & Microbiomes system v.5.0 (IMG/M: https://img.jgi.doe.gov/m/) contains annotated datasets categorized into: archaea, bacteria, eukarya, plasmids, viruses, genome fragments, metagenomes, cell enrichments, single particle sorts, and metatranscriptomes. Source datasets include those generated by the DOE's Joint Genome Institute (JGI), submitted by external scientists, or collected from public sequence data archives such as NCBI. All submissions are typically processed through the IMG annotation pipeline and then loaded into the IMG data warehouse. IMG's web user interface provides a variety of analytical and visualization tools for comparative analysis of isolate genomes and metagenomes in IMG. IMG/M allows open access to all public genomes in the IMG data warehouse, while its expert review (ER) system (IMG/MER: https://img.jgi.doe.gov/mer/) enabled registered users to access their private genomes and to store their private datasets in workspace for sharing and for further analysis. IMG/M data content has increased by 60% since the last report published in the 2017 NAR Database Issue. IMG/M v.5.0 has a new and more powerful genome search feature, new statistical tools, and supports metagenome binning.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Extending tetrahedral network similarity to carbon: A type-I carbon clathrate stabilized by boron

Clathrates are guest/host framework compounds composed of polyhedral cages, yet despite their prevalence among tetrahedral network formers, clathrates with a carbon host lattice remain unrealized synthetic targets. Here, we report a type-I carbon-based framework—a ubiquitous clathrate structure type found throughout compounds containing tetrahedral building blocks. Following a boron-stabilization scheme based on first-principles predictions in the Ca–B–C system at high pressure, type-I Ca 8 B x C 46−x (x ≈ 9) was synthesized in the archetypal $Pm\bar{3}n$ lattice with stability derived from substitutionally disordered boron atoms on hexagonal ring framework positions. The synthesized clathrate, which is recoverable to ambient conditions, expands topological network similarity across tetrahedral systems and opens possibilities for a broad family of diamond-like, carbon-based compounds with tunable properties based on the wide potential for guest/host-atom substitutions and framework versatility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Fluidization of Group A Glass Particles: Experiments and Preliminary Validation

This work is aimed at providing reliable high-quality data from fluidization experiments. Geldart Group A glass beads are used as bed material. The fluidizing medium is air at atmospheric pressure which enters the system at 40% relative humidity. The air inlet velocity is varied over a broad range from 2 U mf to 26 U mf , where the minimum fluidization velocity, U mf , is 0.608 cm/s. There is not a significant change in the mean values of differential pressure; however, there are noticeable trends in their standard deviation values. Preliminary validation studies are performed using the open-source software Multiphase Flow with Interphase eXchanges (MFiX) developed by the National Energy Technology Laboratory (NETL). The results from Eulerian-Eulerian (MFiX-TFM, two-fluid model) and Eulerian-Lagrangian (MFiX-PIC, particle-in-cell) formulations are compared. The work presented in this report highlights the applicability of MFiX-PIC for large-scale applications, and reveals that PIC simulation offers a suitable alternative to TFM simulation when effects due to multiple components or polydispersity are significant. PIC modeling provides a readily extendible framework for such systems. However, PIC models do rely on an empirical closure for inter-particle stress. Some solution discrepancies were evident in MFiX-PIC predictions which require further analysis. As such, the study underlines the need for a systematic approach to quantify the sources of numerical uncertainty within the PIC model. However, even with known empiricism, MFiX-PIC has demonstrated considerable potential in analyzing gas-solid systems. The results obtained are encouraging and warrant further investigation to improve the predictive capability of MFiX-PIC.

36 MATERIALS SCIENCE↗