Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “heterogeneous computing”

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.

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

At least 1,423 records · Page 79

Constraint energy minimizing generalized multiscale finite element method for multi-continuum Richards equations

In fluid flow simulation, the multi-continuum model is a useful strategy. When the heterogeneity and contrast of coefficients are high, the system becomes multiscale, and some kinds of reduced order methods are demanded. Combining these techniques with nonlinearity, we will consider in this paper a dual-continuum model which is generalized as a multi-continuum model for a coupled system of nonlinear Richards equations as unsaturated flows, in complex heterogeneous fractured porous media; and we will solve it by a novel multiscale approach utilizing the constraint energy minimizing generalized multiscale finite element method (CEM-GMsFEM). In particular, such a nonlinear system will be discretized in time and then linearized by Picard iteration (whose global convergence is proved theoretically). Subsequently, we tackle the resulting linearized equations by the CEM-GMsFEM and obtain proper offline multiscale basis functions to span the multiscale space (which contains the pressure solution). More specifically, we first introduce two new sources of samples, and the GMsFEM is used over each coarse block to build local auxiliary multiscale basis functions via solving local spectral problems, that are crucial for detecting high-contrast channels. Second, per oversampled coarse region, local multiscale basis functions are created through the CEM as constrainedly minimizing an energy functional. Various numerical tests for our approach reveal that the error converges with the coarse-grid size and that only few oversampling layers as well as basis functions are needed.

97 MATHEMATICS AND COMPUTING↗

Computational Design of Active Site Structures with Improved Transition-State Scaling for Ammonia Synthesis

Here, the Haber–Bosch process for the reduction of atmospheric nitrogen to ammonia is one of the most optimized heterogeneous catalytic reactions, but there are aspects of the industrial process that remain less than ideal. It has been shown that the activity of metal catalysts is limited by a Brønsted–Evans–Polanyi (BEP) scaling relationship between the reaction and transition-state energies for N 2 dissociation, leading to a negligible production rate at ambient conditions and a modest rate under harsh conditions. In this study, we use density functional theory (DFT) calculations in conjunction with mean-field microkinetic modeling to study the rate of NH 3 synthesis on model active sites that require the singly coordinated dissociative adsorption of N atoms onto transition metal atoms. Our results demonstrate that this ”on-top” binding of nitrogen exhibits significantly improved scaling behavior, which can be rationalized in terms of transition-state geometries and leads to considerably higher predicted activity. While synthesis of these model systems is likely challenging, the stabilization of such an active site could enable thermochemical ammonia synthesis under more benign conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Probabilistic effects of porosity and chemical kinetics on the shock initiation of an octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) based explosive

In this work, we investigate the effects of porosity and chemical reactivity on the shock initiation of an HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine)-based polymer bonded explosive due to thin flyer impact using two-dimensional mesoscale simulations. Microstructural samples are computationally generated, and the calculated shock response is compared to experiments. The sample dimensions are 0.1×1.05 mm 2 , and each sample accounts for grain scale heterogeneities, including randomized grain morphology and pore spacing. Simulations are performed using the Lawrence Livermore National Laboratory (LLNL) arbitrary Lagrangian–Eulerian multi-physics code ALE3D. Chemistry and equation of states are handled with LLNL's thermochemical code Cheetah. We employ a modified Arrhenius-based chemical kinetics model that scales the temperature exponent fitting parameter with flyer shock conditions. This new model is calibrated to the mean response of experimental shock initiation thresholds for three separate Kapton flyer thicknesses. A simplified shock initiation criterion is proposed, which classifies the macroscale initiation response based on cross-sectional temperature profiles of the shocked sample. This criterion is used to further investigate the probabilistic response of the sample to variations in the mean porosity and chemical kinetics rate, and we find an inverse correlation between the shock pressure and the confidence interval of the experimental threshold velocity. Furthermore, the methodology presented in this work for quantifying the probabilistic nature of shock initiation is material agnostic. These mesoscale studies may be used to inform continuum scale models and expedite the development of future, tailored energetic formulations.

36 MATERIALS SCIENCE↗

Preparing NERSC users for Cori, a Cray XC40 system with Intel many integrated cores

The newest NERSC supercomputer Cori is a Cray XC40 system consisting of 2,388 Intel Xeon Haswell nodes and 9,688 Intel Xeon-Phi “Knights Landing” (KNL) nodes. Compared to the Xeon-based clusters NERSC users are familiar with, optimal performance on Cori requires consideration of KNL mode settings; process, thread, and memory affinity; fine-grain parallelization; vectorization; and use of the high-bandwidth MCDRAM memory. This paper describes our efforts preparing NERSC users for KNL through the NERSC Exascale Science Application Program, Web documentation, and user training. We discuss how we configured the Cori system for usability and productivity, addressing programming concerns, batch system configurations, and default KNL cluster and memory modes. Here, system usage data, job completion analysis, programming and running jobs issues, and a few successful user stories on KNL are presented.

97 MATHEMATICS AND COMPUTING↗

OpenMP 4.5 Validation and Verification Suite for Device Offload

OpenMP has been widely adopted for shared memory systems for over a decade. With the heterogeneity trend in architectures rapidly growing, the programming model needed to evolve such that applications could not only be ported to traditional CPUs but also to accelerators often acting as discrete or integrated devices to CPUs. To that end, OpenMP started to provide support for heterogeneous systems since 2013 when the version 4.0 of the specification was ratified. OpenMP 4.5 is being enhanced to cover major requirements of Exascale Computing Project (ECP) applications. As a result it is time-critical to ensure that the implementations of the 4.5 features are correct and conforming to the specification. This paper focuses on building a Validation and Verification testsuite that will test and present results for several offloading features implemented in compilers such as Clang, IBM XL C/C++, CCE, and GCC. We have results for our testsuite on TITAN, Summitdev and Summit at the Oak Ridge National Lab. We will highlight some of the ambiguities we encountered in the process of validating and verifying feature implementations. We also make the testsuite available for anyone to use and will walk the readers through the infrastructure and the workflow of the testsuite. A website has been built to capture our efforts narrated in this paper https://crpl.cis.udel.edu/ompvvsollve.

99 GENERAL AND MISCELLANEOUS↗

Sensitivity Analysis for Solutions to Heterogeneous Nonlocal Systems. Theoretical and Numerical Studies

The paper presents a collection of results on continuous dependence for solutions to nonlocal problems under perturbations of data and system parameters. The integral operators appearing in the systems capture interactions via heterogeneous kernels that exhibit different types of weak singularities, space dependence, even regions of zero-interaction. Here, the stability results showcase explicit bounds involving the measure of the domain and of the interaction collar size, nonlocal Poincaré constant, and other parameters. In the nonlinear setting, the bounds quantify in different L p norms the sensitivity of solutions under different nonlinearity profiles. The results are validated by numerical simulations showcasing discontinuous solutions, varying horizons of interactions, and symmetric and heterogeneous kernels.

97 MATHEMATICS AND COMPUTING↗

A space-time adaptive finite element method with exponential time integrator for the phase field model of pitting corrosion

In this paper we propose a space-time adaptive finite element method for the phase field model of pitting corrosion, which is a parabolic partial differential equation system consisting of a phase variable and a concentration variable. A major challenge in solving this phase field model is that the problem is very stiff, which makes the time step size extremely small for standard temporal discretizations. Another difficulty is that a high spatial resolution is required to capture the steep gradients within the diffused interface, which results in very large number of degrees of freedom for uniform meshes. To overcome the stiffness of this model, we combine the Rosenbrock–Euler exponential integrator with Crank–Nicolson scheme for the temporal discretization. Moreover, by exploiting the fact that the speed of the corroding interface decreases with time, we derive an adaptive time stepping formula. For the spatial approximation, we propose a simple and efficient strategy to generate adaptive meshes that reduces the computational cost significantly. Thus, the proposed method utilizes local adaptivity and mesh refinement for efficient simulation of the corrosive dissolution over long times in heterogeneous media with complex microstructures. We also present an extensive set of numerical experiments in both two and three dimensional spaces to demonstrate efficiency and robustness of the proposed method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Understanding Reaction Networks through Controlled Approach to Equilibrium Experiments Using Transient Methods

We report a combined experimental/theoretical approach to studying heterogeneous gas/solid catalytic processes using low-pressure pulse response experiments achieving a controlled approach to equilibrium that combined with quantum mechanics (QM)-based computational analysis provides information needed to reconstruct the role of the different surface reaction steps. We demonstrate this approach using model catalysts for ammonia synthesis/decomposition. Polycrystalline iron and cobalt are studied via low-pressure TAP (temporal analysis of products) pulse response, with the results interpreted through reaction free energies calculated using QM on Fe-BCC(110), Fe-BCC(111), and Co-FCC(111) facets. In TAP experiments, simultaneous pulsing of ammonia and deuterium creates a condition where the participation of reactants and products can be distinguished in both forward and reverse reaction steps. This establishes a balance between competitive reactions for D* surface species that is used to observe the influence of steps leading to nitrogen formation as the nitrogen product remains far from equilibrium. Here, the approach to equilibrium is further controlled by introducing delay timing between NH 3 and D 2 which allows time for surface reactions to evolve before being driven in the reverse direction from the gas phase. The resulting isotopic product distributions for NH 2 D, NHD 2 , and HD at different temperatures and delay times and NH 3 /D 2 pulsing order reveal the role of the N 2 formation barrier in controlling the surface concentration of NH x * species, as well as providing information on the surface lifetimes of key reaction intermediates. Conclusions derived for monometallic materials are used to interpret experimental results on a more complex and active CoFe bimetallic catalyst.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Effects of Dissolution Regimes on Flow Channelization and Solute Transport in 3D Fracture Networks: Insights From Graph‐Based Reactive Transport Modeling

We investigate how mineral dissolution reshapes flow pathways and solute transport in three‐dimensional discrete fracture networks using a computationally efficient graph‐based reactive transport model. The DFNs are inspired by field‐site observations of fractured carbonate and represent realistic connectivity and structural heterogeneity. Flow is simulated with the Reynolds equation, and dissolution follows first‐order kinetics with diffusive limitations captured through an effective mass‐transfer coefficient. By systematically varying two key dimensionless parameters, the effective Damköhler number (Da), governing reaction versus advection rates, and a transport parameter (Da), analogous to the Thiele modulus, distinct flow channelization regimes emerge: mildly channelized at low G, highly channelized at intermediate Da, and extreme wormhole formation at high Da and low G. Eulerian and Lagrangian analyses, including breakthrough curves, particle tortuosity, dispersivity, and flow channeling indicators quantitatively characterize the progression of dissolution‐driven network restructuring. Across all regimes, initial fracture heterogeneity persists. The results underscore how the interplay between this initial structure, advection, reaction, and diffusion critically shapes subsurface flow pathways, with implications for applications ranging from groundwater remediation to enhanced geothermal systems.

54 ENVIRONMENTAL SCIENCES↗

A Reduced-Order Aggregated Model for Parallel Inverter Systems with Virtual Oscillator Control

This paper introduces a reduced-order aggregated model for parallel-connected inverters controlled with virtual oscillator control (VOC). The premise of VOC is to modulate inverter dynamics to emulate those of nonlinear oscillators with the goal of realizing a stable ac microgrid in the absence of communication, synchronous generation, or a stiff grid. To obtain a reduced-order model for a system of parallel-connected inverters with VOC, we first formulate a set of scaling laws that describe how the controller and filter parameters of a given inverter depend on its voltage and power rating. Subsequently, we show that N parallel inverters which adhere to this scaling law can be modeled with the same structure and hence the same computational burden of the model of a single inverter. The proposed aggregate model is experimentally validated on a system of three parallel inverters with heterogeneous power ratings.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Applying Graph Analytics to Understand Compute Core Usage and Publication Trends in a Petascale Supercomputing Facility

The Oak Ridge Leadership Computing Facility (OLCF) runs Titan, the No. 4 supercomputer in the world, to deliver over four billion compute core hours every year to several scientific domains, in their pursuit of leadership science. In this paper, we analyze four years worth of heterogeneous log data sources from the OLCF resource fabric, capturing metadata on entities such as users (2,546), scientific project allocations (674), jobs (1,352,402) and publications (1,146), to derive insights into the trends in core hour usage and publications, across 35 science domains. We have constructed a scalable graph to represent the OLCF entities and apply rich graph analytics for our analysis. Based on this, we have analyzed the metadata across five dimensions, namely (1) quantitative analysis of Titan system usage, (2) quantitative analysis of OLCF publications, (3) correlation analysis between system usage and publications, (4) text analysis to derive OLCF research trends, and (5) utilization of graph mining for association analysis. To the best of our knowledge, our work is the first of its kind to apply graph- based big data techniques to provide comprehensive insights on an HPC center's core hour usage and users' publication trends. Our results provide valuable details into an HPC center's core allocation program, measuring the productivity of scientific domains, the interplay between core usage and research output, accelerating collaboration, and in predicting new connections between resource entities.

Lee, Sangkeun (Matt)↗

Upgrade and benchmarking of a 4D treatment planning system for scanned ion beam therapy

Purpose: Upgrade and benchmarking of a research 4D treatment planning system (4DTPS) suitable for realistic patient treatment planning and treatment simulations taking into account specific requirements for scanned ion beam therapy, i.e., modeling of dose heterogeneities due to interplay effects and range changes caused by patient motion and dynamic beam delivery. Methods: The 4DTPS integrates data interfaces to 4D computed tomography (4DCT), deformable image registration and clinically used motion monitoring devices. The authors implemented a novel data model for 4D image segmentation using Boolean mask volume datasets and developed an algorithm propagating a manually contoured reference contour dataset to all 4DCT phases. They further included detailed treatment simulation and dose reconstruction functionality, based on the irregular patient motion and the temporal structure of the beam delivery. The treatment simulation functionality was validated against experimental data from irradiation of moving radiographic films in air, 3D moving ionization chambers in a water phantom, and moving cells in a biological phantom with a scanned carbon ion beam. The performance of the program was compared to results obtained with predecessor programs. Results: The measured optical density distributions of the radiographic films were reproduced by the simulations to (-2 {+-} 12)%. Compared to earlier versions of the 4DTPS, the mean agreement improved by 2%, standard deviations were reduced by 7%. The simulated dose to the moving ionization chambers in water showed an agreement with the measured dose of (-1 {+-} 4)% for the typical beam configuration. The mean deviation of the simulated from the measured biologically effective dose determined via cell survival was (617 {+-} 538) mGy relative biological effectiveness corresponding to (10 {+-} 9)%. Conclusions: The authors developed a research 4DTPS suitable for realistic treatment planning on patient data and capable of simulating dose delivery to a moving patient geometry for scanned ion beams. The accuracy and reliability of treatment simulations improved considerably with respect to earlier versions of the 4DTPS.

60 APPLIED LIFE SCIENCES↗

Development of Cross Section Library and Application Programming Interface (API)

The goal of NEAMS neutronics is to develop a high-fidelity deterministic neutron transport code termed PROTEUS for use on all reactor types of interest, but focused primarily on sodium-cooled fast reactors. While PROTEUS-SN has demonstrated good accuracy for homogeneous fast reactor problems and partially heterogeneous fast reactor problems, the simulation results were not satisfactory when applied on fully heterogeneous thermal problems like the Advanced Test Reactor (ATR). This is mainly attributed to the quality of cross section data for heterogeneous geometries since the conventional cross section generation approach does not work accurately for such irregular and complex geometries. Therefore, one of the NEAMS neutronics tasks since FY12 has been the development of a procedure to generate appropriate cross sections for a heterogeneous geometry core.

97 MATHEMATICS AND COMPUTING↗

Quantifying the effect of 3D models on moment tensor results using synthetic data

Moment tensors provide vital information on seismic source properties for seismic events. Moment tensors require seismic wavespeed models to compute Green’s functions, which measure the impulse response between a given source and receiver. Traditionally, researchers have used one-dimensional velocity models to calculate Green’s functions since 1D Green’s functions are computationally cheap to compute. Local 1D velocity models can also accurately model waveforms at short distances (< 500 km). However, 1D velocity models do not account for lateral heterogeneity, which can cause significant misfit in tectonically complex regions such as the Middle East (Covellone and Savage, 2012). Green’s functions calculated using 3D seismic wavespeed models have been shown to perform better in tectonically complex regions (Covellone and Savage, 2012; Kintner and Modrak, 2022), so we are interested in quantifying the effect of considering 3D structure on moment tensor inversion results. The Middle East is an ideal study area for a synthetic moment tensor test for two reasons. Firstly, the Middle East is a tectonically complex region that has been heavily studied. Secondly, the Middle East has significant seismic activity throughout the region, but imperfect station coverage due to limited open data through large swaths of the domain. The tectonic complexity and uneven station coverage will test real-world performance even in a synthetic experiment.

58 GEOSCIENCES↗

Overview of NETL’s Low Temperature CO2 Electrolysis Research

This keynote lecture will briefly overview diverse research areas of National Energy Technology Laboratory (NETL) to advance energy and environmental sustainability along with carbon management. Our electrochemistry efforts on carbon conversion directly support the US goal of achieving carbon-free power sector by 2035 and net zero emissions by 2050. Since CO2 electroreduction is highly structure-sensitive, NETL ongoing research has been focused on the rational design and engineering of electrocatalysts to facilitate the CO2 conversion to desirable products with good selectivity, activity, and durability. Different classes and types of electrocatalytic materials will be covered in this talk, from well-defined atomic-scale model catalysts to heterogenous, scalable powder systems at nano- and micro-scale for “real world” performance evaluation. Several spectroscopic, microscopic, and electrochemical characterization techniques along with computational findings will be additionally discussed to gain more insights into the structure-activity relation. The last part of this seminar will provide more detail on how NETL has transitioned from the most common aqueous H-type reactor for lab-scale validation to more realistic full electrolyzer cell in bench-scale prototype. The knowledge, electrocatalytic materials, and device validation achieved from NETL in-house research will be translated to industrial sector for large scale deployment and the anticipated outcome will help advance the development of low temperature CO2 electrolysis technologies.

Nguyen Phan, Thuy Duong↗

A Reduced-Order Aggregated Model for Parallel Inverter Systems with Virtual Oscillator Control: Preprint

This paper introduces a reduced-order aggregated model for parallel-connected inverters controlled with virtual oscillator control (VOC). The premise of VOC is to modulate inverter dynamics to emulate those of nonlinear oscillators with the goal of realizing a stable ac microgrid in the absence of communication, synchronous generation, or a stiff grid. To obtain a reduced-order model for a system of parallel-connected inverters with VOC, we first formulate a set of scaling laws that describe how the controller and filter parameters of a given inverter depend on its voltage and power rating. Subsequently, we show that N parallel inverters which adhere to this scaling law can be modeled with the same structure and hence the same computational burden of the model of a single inverter. The proposed aggregate model is experimentally validated on a system of three parallel inverters with heterogeneous power ratings.

24 POWER TRANSMISSION AND DISTRIBUTION↗