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At least 1,261 records · Page 70

Molecular Dynamics Simulations of Anion Exclusion in Clay Interlayer Nanopores

© 2016, Clays and Clay Minerals. All rights reserved. The aqueous chemistry of water films confined between clay mineral surfaces remains an important unknown in predictions of radioelement migration from radioactive waste repositories. This issue is particularly important in the case of long-lived anionic radioisotopes ( 129 I - , 99 TcO - 4 , 36 Cl - ) which interact with clay minerals primarily by anion exclusion. For example, models of ion migration in clayey media do not agree as to whether anions are completely or partially excluded from clay interlayer nanopores. In the present study, this key issue was addressed for Cl - using MD simulations for a range of nanopore widths (6 to 15 Å) overlapping the range of average pore widths that exists in engineered clay barriers. The MD simulation results were compared with the predictions of a thermodynamic model (Donnan Equilibrium model) and two pore-scale models based on the Poisson-Boltzmann equation under the assumption that interlayer water behaves as bulk liquid water. The simulations confirmed that anion exclusion from clay interlayers is greater than predicted by the pore-scale models, particularly at the smallest pore size examined. This greater anion exclusion stems from Cl - being more weakly solvated in nano-confined water than it is in bulk liquid water. Anion exclusion predictions based on the Poisson-Boltzmann equation were consistent with the MD simulation results, however, if the predictions included an ion closest approach distance to the clay mineral surface on the order of 2.0 ± 0.8 Å. These findings suggest that clay interlayers approach a state of complete anion exclusion (hence, ideal semi-permeable membrane properties) at a pore width of 4.2 ± 1.5 Å.

Tournassat, Christophe↗

VCE early acoustic test results of General Electric's high-radius ratio coannular plug nozzle

Results of variable cycle engine (VCE) early acoustic engine and model scale tests are presented. A summary of an extensive series of far field acoustic, advanced acoustic, and exhaust plume velocity measurements with a laser velocimeter of inverted velocity and temperature profile, high radius ratio coannular plug nozzles on a YJ101 VCE static engine test vehicle are reviewed. Select model scale simulated flight acoustic measurements for an unsuppressed and a mechanical suppressed coannular plug nozzle are also discussed. The engine acoustic nozzle tests verify previous model scale noise reduction measurements. The engine measurements show 4 to 6 PNdB aft quadrant jet noise reduction and up to 7 PNdB forward quadrant shock noise reduction relative to a fully mixed conical nozzle at the same specific thrust and mixed pressure ratio. The influences of outer nozzle radius ratio, inner stream velocity ratio, and area ratio are discussed. Also, laser velocimeter measurements of mean velocity and turbulent velocity of the YJ101 engine are illustrated. Select model scale static and simulated flight acoustic measurements are shown which corroborate that coannular suppression is maintained in forward speed.

Knott, P. R.↗

Tenth-scale powered model test of a tilt-nacelle V/STOL airplane

Wind tunnel and ground static tests of a tenth scale powered model of a lift/cruise fan airplane have been conducted to define its low speed performances and handling qualities. The model was powered by three 5.5-in diameter turbopowered simulators; one located in the forebody while the remaining two were installed in tilting nacelles mounted on the aft body. Results are presented for static hover tests in ground effects with the model configured for VTOL operations and at forward speeds with the model configured for loiter, short takeoff, and VTOL operations.

Omar, M. E.↗

Similarity solutions of jet flows using a multiple-scale turbulence model

An accurate finite difference scheme is used to study the performance of a newly developed multiple-scale turbulence model in the similarity region of plane/radial/round jet flows. Under the assumption that molecular viscosity can be neglected, the governing equations contain a hidden eigenvalue which corresponds to the sharp boundary of the flowfield. It is found that this eigenvalue is the locus of the free boundary separating the turbulent shear flow and the irrotational ambient fluid.

Chen, C. P.↗

A Multi-scale Mathematical Model of Growth and Coalescence of Bubbles Beneath the Anode in an Aluminum Reduction Cell

Modeling of bubble shapes is challenging because of the wide range of length scales in aluminum reduction cells. A 3D multi-scale mathematical model was developed to understand the nucleation, growth and coalescence of bubbles beneath the anode and to investigate the transition of bubbles from the micro- to macro level. The motion of micro-bubbles is examined using the discrete bubble model (DBM) within a Lagrangian reference. An algorithm for the transition from discrete micro-bubbles to large bubbles, which are fully resolved by the volume of fluid (VOF) approach, is achieved using a user-defined function. The two-way coupling between discrete bubbles and continuous fluids is achieved by inter-phase momentum exchange. The model involves three kinds of bubble coalescence: micro-bubble coalescence is taken into account by the DBM; large bubbles swallowing up micro-bubbles are solved by the discrete-continuum transition model; the coalescence between large bubbles is handled by the VOF method. Numerical results show that the coverage and thickness of bubbles agree well with the experimental data in the literature. Bubble thickness stops increasing when the bubble elongates with the anode bottom, which is 4.0 to 4.5 mm. Meanwhile, two asymmetrical thick heads can be observed under the anode. Bubble release frequency increases with increasing current density.

36 MATERIALS SCIENCE↗

Multiple-scale turbulence modeling of boundary layer flows for scramjet applications

As part of an investigation into the application of turbulence models to the computation of flows in advanced scramjet combustors, the multiple-scale turbulence model was applied to a variety of flowfield predictions. The model appears to have a potential for improved predictions in a variety of areas relevant to combustor problems. This potential exists because of the partition of the turbulence energy spectrum that is the major feature of the model and which allows the turbulence energy dissipation rate to be out of phase with turbulent energy production. The computations were made using a consistent method of generating experimentally unavailable initial conditions. An appreciable overall improvement in the generality of the predictions is observed, as compared to those of the basic two-equation turbulence model. A Mach number-related correction is found to be necessary to satisfactorily predict the spreading rate of the supersonic jet and mixing layer.

Fabris, G.↗

Multiple-scale turbulence modeling of free turbulent flows

As part of an investigation into the application of turbulence models to the computation of flows in advanced scramjet combustors, the multiple-scale turbulence model has been applied to a variety of flowfield predictions. The model appears to have a potential for improved predictions in a variety of areas relevant to combustor problems. This potential exists because of the partition of the turbulence energy spectrum that is the major feature of the model and which allows the turbulence energy dissipation rate to be out of phase with turbulent energy production. To establish the general reliability of the approach, it has been tested through comparison of predictions with experimental data. An appreciable overall improvement in the generality of the predictions is observed, as compared to those of the basic two-equation turbulence model. A Mach number-related correction is found to be necessary to satisfactorily predict the spreading rate of the supersonic jet and mixing layer.

Fabris, G.↗

OPER: Optimality-Guided Embedding Table Parallelization for Large-scale Recommendation Model

With the sharp increasing volume of user data, Deep Learning Recommendation Model (DLRM) becomes an indispensable infrastructure in large technology companies. However, large-scale DLRM on the multi-GPU platform is still inefficient due to unbalanced workload partitioning and intensive inter-GPU communication. To this end, we propose OPER, an OPtimality guided Embedding table placement for large-scale Recommendation model training and inference. OPER explores the potential of mitigating remote memory access latency in DLRM through fine-grained embedding table placement. Specifically, OPER proposes a theoretical modeling that builds up the relationship between EMT placement and the embedding communication latency in both training and inference. OPER proves the NP hardness of finding the optimal embedding table placement and proposes a heuristic algorithm that yields near optimal placement. OPER implements a SHMEM-based embedding table training system and a unified embedding index mapping to support fine-grained embedding table sharding and placement. Comprehensive experiments reveal that OPER achieves on average 3.4× and 5.1× speedup on training and inference respectively over state-of-the-art DLRM frameworks.

Wang, Zheng↗

Numerical simulation of low Prandtl number turbulent mixing

Numerical simulations of turbulent mixing of strongly diffusive scalar fields were carried out with and without subgrid-scale modeling of the small-scale strain field. For low Reynolds number flows, when the rate of strain field (determined primarily by the small scales) is fully resolved, the scalar microstructure was found to collapse under Batchelor rate-of-strain scaling even for small Prandtl numbers, in agreement with Kerr. For high Reynolds number flows, when small-scale straining is modeled with a subgrid-scale model, the scalar microstructure follows the Batchelor, Howells, and Townsend predictions that the small-scale rate-of-strain is irrelevant.

Gibson, C.↗

Effluent Management Facility Stack Monitor Qualification: Assessment with Surrogate Stacks

Sampling and monitoring at the Waste Treatment and Immobilization Plant (WTP) Effluent Management Facility (EMF) exhaust is required to meet the regulatory criteria that governs stacks that may exceed the 0.1-millirem per year threshold limit given in Title 40 of the Code of Federal Regulations, Part 61, National Emissions Standards for Hazardous Air Pollutants, Subpart H, National Emission Standard for Emissions of Radionuclides other than Radon from Department of Energy Facilities. As a result, the flow conditions and probe location must be within certain bounds as prescribed by the American National Standards Institute/Health Physics Society (ANSI/HPS) standard N13.1-1999. Compliance with the standard may be demonstrated by tests on the stack itself, or with a surrogate stack (i.e., a scale model or other geometrically similar stack). Pacific Northwest National Laboratory (PNNL) has performed scale model stack tests for 11 of the 20 emission points that are planned for the WTP. Additionally, PNNL has full scale stack results from Idaho National Laboratory and PNNL facility stacks to use as references. One or more WTP scale model stack results were expected to be appropriate as a surrogate stack to the EMF. This report describes the EMF stack monitoring location as well as an assessment of existing surrogate stacks used to qualify the EMF stack sampling location.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Wind-tunnel measurements in the wakes of structures

Detailed measurements of longitudinal mean velocity, turbulence intensity, space correlations, and spectra made in the wake of two rectangular scaled models in simulated atmospheric boundary-layer winds are presented. The model buildings were 1:50 scale models of two trailers. Results of a flow visualization study of the wake geometry are analyzed with some singular point theorems. Two hypothetical flow patterns of the detailed wake geometry are proposed. Some preliminary studies of the vortex wake, effects of the model size, model aspect ratios, and boundary layer characteristics on the decay rate and extent of the wake are also presented and discussed.

Woo, H. G. C.↗

The free jet as a simulator of forward velocity effects on jet noise

A thorough theoretical and experimental study of the effects of the free-jet shear layer on the transmission of sound from a model jet placed within the free jet to the far-field receiver located outside the free-jet flow was conducted. The validity and accuracy of the free-jet flight simulation technique for forward velocity effects on jet noise was evaluated. Transformation charts and a systematic computational procedure for converting measurements from a free-jet simulation to the corresponding results from a wind-tunnel simulation, and, finally, to the flight case were provided. The effects of simulated forward flight on jet mixing noise, internal noise and shock-associated noise from model-scale unheated and heated jets were established experimentally in a free-jet facility. It was illustrated that the existing anomalies between full-scale flight data and model-scale flight simulation data projected to the flight case, could well be due to the contamination of flight data by engine internal noise.

Ahuja, K. K.↗

Helicopter model rotor-blade vortex interaction impulsive noise: Scalability and parametric variations

Acoustic data taken in the anechoic Deutsch-Niederlaendischer Windkanal (DNW) have documented the blade vortex interaction (BVI) impulsive noise radiated from a 1/7-scale model main rotor of the AH-1 series helicopter. Averaged model scale data were compared with averaged full scale, inflight acoustic data under similar nondimensional test conditions. At low advance ratios (mu = 0.164 to 0.194), the data scale remarkable well in level and waveform shape, and also duplicate the directivity pattern of BVI impulsive noise. At moderate advance ratios (mu = 0.224 to 0.270), the scaling deteriorates, suggesting that the model scale rotor is not adequately simulating the full scale BVI noise; presently, no proved explanation of this discrepancy exists. Carefully performed parametric variations over a complete matrix of testing conditions have shown that all of the four governing nondimensional parameters - tip Mach number at hover, advance ratio, local inflow ratio, and thrust coefficient - are highly sensitive to BVI noise radiation.

Splettstoesser, W. R.↗

Modelling techniques for jet impingement

A technique for testing scale models for the determination of fluctuating pressure loads due to jet impingement has been investigated using a quarter-scale model of a boilerplate test facility in which a JT-15D engine with a rectangular outer nozzle blows over a small curved airfoil representing the upper-surface of a wing. When model and full-scale spectra of fluctuating surface pressures are reduced to plots of pressure coefficient power-spectral density vs Strouhal number, moderate agreement is obtained, but a shift of spectral peaks is noted. However, when a correction for the ratio of average jet to ambient temperature is applied, the spectral peaks agree.

Haviland, J. K.↗

HARMONY: Large-Scale Architecture Search for Efficient Hybrid Language Models

As large language models scale to trillions of parameters, their computational and memory requirements present critical challenges for efficient training and deployment. While Mixture of Experts (MoE) architectures enable efficient scaling through sparse parameter activation, and state-space models like Mamba offer linear-time complexity, principled methods for combining these paradigms remain undeveloped. We introduce HARMONY (Hybrid Architecture Research for Mamba, Optimized with Neural efficiencY), a multi-objective evolutionary neural architecture search framework for discovering efficient hybrid language models that integrate Transformer attention mechanisms, Mixture-of-Experts routing, and Mamba state-space components. Through large-scale distributed search using 16,384 MI250X GPUs on the Frontier supercomputer, HARMONY explores a comprehensive design space encompassing six attention variants (MHA, MQA, GQA, MLA, SWA, and Mamba-2), variable MoE configurations with both routed and shared experts, and extensive Mamba hyperparameters. Our framework discovers heterogeneous architectures that balance training performance with computational efficiency through multi-objective optimization incorporating latency penalties and fitness-based selection. Analysis of discovered architectures reveals that optimal hybrid designs favor heterogeneous component mixing rather than homogeneous patterns, with Mamba-2 and Multi-Head Latent Attention (MLA) emerging as preferred mechanisms. Discovered architectures demonstrate superior training efficiency: our best configuration achieves a final perplexity of 1.0874 with 2.38B parameters while processing 4,320 tokens/second, outperforming significantly larger manually designed models. Full-scale evaluation shows HARMONY's top architectures achieve better loss trajectories than equivalently-sized models using state-of-the-art configurations including Mixtral, Jamba, and Samba. Additionally, we demonstrate 91% weak scaling efficiency when training discovered 36B-parameter models across 1,024 GPUs. HARMONY is released as an open framework with comprehensive tools for building and training hybrid models using expert-data-pipeline parallelism, democratizing access to automated architecture design for next-generation language models.

Herron, Emily [ORNL] (ORCID:0000000273008172)↗

Development of a Genome-Scale Metabolic Model of Clostridium thermocellum and Its Applications for Integration of Multi-Omics Datasets and Computational Strain Design

Solving environmental and social challenges such as climate change requires a shift from our current non-renewable manufacturing model to a sustainable bioeconomy. To lower carbon emissions in the production of fuels and chemicals, plant biomass feedstocks can replace petroleum using microorganisms as biocatalysts. The anaerobic thermophile Clostridium thermocellum is a promising bacterium for bioconversion due to its capability to efficiently degrade lignocellulosic biomass. However, the complex metabolism of C. thermocellum is not fully understood, hindering metabolic engineering to achieve high titers, rates, and yields of targeted molecules. In this study, we developed an updated genome-scale metabolic model of C. thermocellum that accounts for recent metabolic findings, has improved prediction accuracy, and is standard-conformant to ensure easy reproducibility. We illustrated two applications of the developed model. We first formulated a multi-omics integration protocol and used it to understand redox metabolism and potential bottlenecks in biofuel (e.g., ethanol) production in C. thermocellum. Second, we used the metabolic model to design modular cells for efficient production of alcohols and esters with broad applications as flavors, fragrances, solvents, and fuels. The proposed designs not only feature intuitive push-and-pull metabolic engineering strategies, but also present novel manipulations around important central metabolic branch-points. We anticipate the developed genome-scale metabolic model will provide a useful tool for system analysis of C. thermocellum metabolism to fundamentally understand its physiology and guide metabolic engineering strategies to rapidly generate modular production strains for effective biosynthesis of biofuels and biochemicals from lignocellulosic biomass.

59 BASIC BIOLOGICAL SCIENCES↗

Methods for automated genome-scale metabolic model reconstruction

In the era of next-generation sequencing and ubiquitous assembly and binning of metagenomes, new putative genome sequences are being produced from isolate and microbiome samples at ever-increasing rates. Genome-scale metabolic models have enormous utility for supporting the analysis and predictive characterization of these genomes based on sequence data. As a result, tools for rapid automated reconstruction of metabolic models are becoming critically important for supporting the analysis of new genome sequences. Many tools and algorithms have now emerged to support rapid model reconstruction and analysis. We are comparing and contrasting the capabilities and output of a variety of these tools, including ModelSEED, Raven Toolbox, PathwayTools, SuBliMinal Toolbox and merlin.

59 BASIC BIOLOGICAL SCIENCES↗