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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.

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At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

Nonlinear evolution of high frequency R-mode waves excited by water group ions near comets - Computer experiments

An ion beam resonates with R-mode waves at a high-frequency RH mode and a low-frequency RL mode. The nonlinear evolution of ion beam-generated RH waves is studied here by one-dimensional hybrid computer experiments. Both wave-particle and subsequent wave-wave interactions are examined. The competing process among coexisting RH and RL mode beam instabilities and repeated decay instabilities triggered by the beam-excited RH mode waves is clarified. It is found that the quenching of the RH instability is not caused by a thermal spreading of the ion beam, but by the nonlinear wave-wave coupling process. The growing RH waves become unstable against the decay instability. This instability involves a backward-traveling RH electromagnetic wave and a forward-traveling longitudinal sound wave. The inverse cascading process is found to occur faster than the growth of the RL mode. Wave spectra decaying from the RH waves weaken as time elapses and the RL mode waves become dominant at the end of the computer experiment.

Kojima, H.↗
NASA NTRS1992

Anomalous plasma diffusion and the magnetopause boundary layer

An overview of the current state of anomalous diffusion research at the magnetopause and its role in the formation of the magnetopause boundary layer is presented. Plasma wave measurements in the boundary layer indicate that most of the relevant unstable wave modes contribute negligibly to the diffusion process at the magnetopause under magnetically undisturbed northward IMF conditions. The most promising instability is the lower hybrid drift instability, which may yield diffusion coefficients of the right order if the highest measured wave intensities are assumed. It is concluded that global stationary diffusion due to wave-particle interactions does not take place at the magnetopause. Microscopic wave-particle interaction and anomalous diffusion may contribute to locally break the MD frozen-in conditions and help in transporting large amounts of magnetosheath plasma across the magnetospheric boundary.

Treumann, Rudolf A.↗
NASA NTRS2017

Characterization and Detailed Analysis of Regression Behavior for HTPB Solid Fuels Containing High Aluminum Loadings

NASA Marshall Space Flight Center's Materials and Processes Department, with support from the Propulsion Systems Department, has renewed the development and maintenance of a hybrid test bed for exposing ablative thermal protection materials to an environment similar to that seen in solid rocket motors (SRM). The Solid Fuel Torch (SFT), operated during the Space Shuttle program, utilized gaseous oxygen for oxidizer and an aluminized hydroxyl-terminated polybutadiene (HTPB) fuel grain to expose a converging section of phenolic material to a 400 psi, 2-phase flow combustion environment. The configuration allows for up to a 2 foot long, 5 inch diameter fuel grain cartridge. Wanting to now test rubber insulation materials with a turn-back feature to mimic the geometry of an aft dome being impinged by alumina particles, the throat area has now been increased by several times to afford flow similarity. Combined with the desire to maintain a higher operating pressure, the oxidizer flow rate is being increased by a factor of 10. Out of these changes has arisen the need to characterize the fuel/oxidizer combination in a higher mass flux condition than has been previously tested at MSFC, and at which the literature has little to no reporting as well. For (especially) metalized fuels, hybrid references have pointed out possible dependence of fuel regression rate on a number of variables: mass flux, G - oxidizer only (G0), or - total mass flux (Gtot), Length, L, Pressure, P, and Diameter, D.

Kibbey, Timothy P.↗
DOE OSTI2020

OpenACC unified programming environment for GPU and FPGA multi-hybrid acceleration

Attached accelerators have been frequently used in recent High Per- formance Computing (HPC) systems because of their high performance/power ratio. In particular, the Graphics Processing Unit (GPU) is the most popu- lar accelerator owing to its high peak FLOPS performance and high memory bandwidth supported by HBM2, etc. However, the performance of GPU depends highly on a large degree of SIMD parallelism and has difficulty sustaining a high performance on programs with frequent branch operations or a partially low degree of parallelism.By contrast, a Field Programmable Gate Array (FPGA) has received attention as a different type of accelerator than GPU as a fully reconfigurable processor fitting the target applications. The high performance of FPGA is mainly provided by a pipelined operation and optimized circuit suitable for any operation even with frequent conditional branches. We have been focusing on the flexibility of FPGA to compensate for the weakness of GPU. We believe that the coupling of GPU with FPGA can result in one of the most powerful accelerating platforms available.However, the program coding of GPU and FPGA coupling can be quite difficult for application users. Traditionally, CUDA by NVIDIA has been the most popular programming language with the largest share of GPUs used in HPC, whereas a hardware description language such as Verilog HDL has been used in FPGA programming. OpenCL coding has recently become available even on high-end FPGAs. Moreover, several recent studies have also enabled the OpenACC coding for use in FPGA. In this study, we provide a unified programming system based on OpenACC for a platform equipped with both GPU and FPGA aiming at the next-generation accelerated supercomputer framework. Our programming environment is called Multi-Hybrid OpenACC Translator (MHOAT), and in this paper, we describe the basic concept and prototype system of MHOAT based on an evaluation on the amount of coding required and the performance of a hybrid multi-device accelerated system.

Tsunashima, Ryuta↗
DOE OSTI2023

Continuous Enzymatic Hydrolysis Development for Improved Saccharification Performance

The Continuous Enzymatic Hydrolysis Development (CEHD) project aims to reduce the cost and commercialization risks of Gen2 biorefinery sugar/lignin/ethanol production through development of a deployable continuous enzymatic hydrolysis process. Recent changes in the technical landscape of commercial enzymatic hydrolysis of Gen2 pretreated biomass dictate that the existing hybrid SSF approach be reconsidered. Most importantly, the current practice of "finishing hydrolysis" in SSF must be abandoned due to the fact that new cellulase/hemicellulose formulations from Novozymes, now the sole supplier of commercial Gen2 enzymes in North America, are now not rated for SSF (see NZ CTec3HS product bulletin). We have recently developed bench scale CEH tools to optimize saccharification of DMR pretreated biomass where, unlike SSF with yeast or Zymomonas, the pH, temperature, oxygen tension, LPMO mediator concentration, and/or removal of end-product inhibitors can be precisely controlled. In scale up, the goal is to use existing commercial cross flow ceramic membrane filtration external loops coupled to enzymatic hydrolysis (EH) reactors. Pretreated biomass solids and enzymes are retained for reaction while solubilized product sugars are removed in situ, with high extents of conversion and longer enzyme lifetimes achieved through a series of reactor-membrane unit stages. The CEHD project is focused on advancing CEH as a transformational, process-intensified, lower-cost method for producing soluble clarified biomass sugars and insoluble lignin-rich streams.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗
NASA NTRSDate not supplied

SUSAN Power/Propulsion System Emulation Test Predictions

The development of all-electric and hybrid-electric propulsion systems for transport aircraft presents an opportunity for new designs that can reduce fuel consumption and emissions from commercial aviation while enabling safer and more reliable aircraft. The SUbsonic Single Aft eNgine (SUSAN) is a conceptual design for a single-aisle transport aircraft with a series/parallel partial-hybrid propulsion system that is being developed by NASA as a reference design for single-aisle transport with a high degree of electrification. The SUSAN aircraft incorporates multiple tightly coupled power, propulsion, and flight control systems. This coupling leads to challenges in the aircraft control design process, requiring a hierarchical and more coordinated control architecture. This presentation will summarize the plans for a Hardware-in-the-Loop (HIL) test performed in the Hybrid Propulsion Emulation Rig (HyPER) facility at NASA Glenn Research Center (GRC). During this test, a real-time reference model of the full-scale SUSAN powertrain and controllers will be run alongside a sub-scale electro-mechanical system representing a portion of the electrified components in the SUSAN hybrid powertrain. This test will allow the performance of the SUSAN controllers to be evaluated using real powertrain components and allows side-by-side comparison between the real and modeled subsystems. This presentation will summarize the full-scale system model, steps towards integration of representative hardware for future control testing, and predicted results.

Jonah J. Sachs-Wetstone↗
DOE OSTI2023

Techno-Economic Analysis of a Thermally Integrated Solid Oxide Fuel Cell and Compressed Air Energy Storage Hybrid System

Natural-gas-fueled solid oxide fuel cell (SOFC) systems have the potential for high-efficiency conversion of carbon to power due to the underlying electrochemical conversion process while readily facilitating carbon capture through the separation of the fuel and oxidant sources. Compressed air energy storage (CAES) technology can potentially store significant quantities of energy for later use with a high round-trip efficiency and lower cost when compared with state-of-the-art battery technology. The base load generation capability of SOFC can be coupled with CAES technology to provide a potentially flexible, low-carbon solution to meet the fluctuating electricity demands imposed by the increasing share of intermittent variable renewable energy (VRE) production. SOFC and CAES can be hybridized through thermal integration to maximize power output during periods of high electrical demand and then store power when either demand is low or renewable generation reduces power prices. The techno-economics of a low-carbon hybrid SOFC and CAES system was developed and investigated in the present study. The proposed hybrid system was found to be cost-competitive with other power-generating base-load facilities when power availability was considered. The hybrid system shows increased resilience to changes in a high VRE grid market scenario.

25 ENERGY STORAGE↗
DOE OSTI2022

Printable Fiber Reinforced Cement Composites – Feasibility Study

Additive manufacturing is enabling the manufacturability of structures with previously unattainable complexity or functionality, and there is growing interest in additive manufacturing of “printed” concrete structures. The focus of this Phase 1 Technical Collaboration (TC) project was to evaluate feasibility of printing hybrid cement composite structures reinforced with textile carbon fibers (tCF). This project leverages other (non-IACMI) projects on cement formulation and printing process development, as well as on the production process for tCF. This project’s primary focus was to explore cement composite mix design with textile carbon fibers to be manufactured by MonteFibre (TC partner) and evaluate suitable fiber-matrix interface or sizing for cement composites working with Michelman (TC Partner). This project supports IACMI’s goal of reducing the cost and embodied energy of carbon fiber composites. Cost is one of the fundamental challenges to carbon fiber reinforced cement composites. Cement is an extremely inexpensive material (approximately $\$$0.05/lb). Adding 1 wt% of conventional carbon fiber to cement quadruples its cost. Therefore, the need to use low-cost carbon fiber and ensure that the additional cost of the carbon fiber has a greater cost benefit to the final product. This was the first preliminary evaluation to integrate tCF reinforcement in cement composites, and such potential tCF utilization should significantly reduce materials cost. Cement composite production is energy and emissions intensive, thus by strengthening it less material will be required. Hence, the embodied energy and production time of the resulting structures will be reduced. Additionally, integrating these new materials into additive processes can enable selective use of the material in high load or stress areas. It is noteworthy that past work in this field of fiber reinforced cement composites did not consider the optimization of fiber-matrix interface using suitable sizing. Carbon fiber reinforcement offers potential added benefits of thermal conductivity (which affects cure rate) and flow behavior that could provide opportunities for site specific utilization of carbon fiber on hybrid cement structures (e.g. use the fiber reinforcement on outer surfaces to enhance strength and modulus and then infiltrating the internal structures with conventional concrete). MonteFibre was the industry lead and planned on supplying the tCF for this project. However, during the short Phase-1 duration of this project, MonteFibre was unable to produce tCF for this project due to manufacturing plant being off-line throughout the course of the project. The project team decided to pursue an alternate option which involved demonstrating printable concrete with steel fibers by the ORNL lead, Dr. Brian Post. The University of Tennessee collaboration team focused on evaluating the suitable chemical sizing for carbon fibers working with Michelman and also developed methods for material characterization of cement-based composites to evaluate the material response for compression, shear, flexure, and tension. The two milestones for University of Tennessee, Knoxville were realized related to identification of one sizing suitable for carbon fiber reinforced cement composite and developing data associated with mechanical behavior of unreinforced (neat) and carbon fiber reinforced cement composites. ORNL could not complete the task of carbon fiber reinforced printed cement composites due to the reasons mentioned earlier, but was able to replace tCF with steel fibers to demonstrate the feasibility of printing with fiber reinforced cement composites. The Project team reviewed possible sizing chemistry available in collaboration with Michelman for use on carbon fiber reinforcement in cement composites and concrete applications. Our initial goal was to identify a sizing most promising for formulation with textile carbon fibers (tCF) to deliver excellent mechanical properties in composite material state. Since tCF was not available for this project as originally envisioned, the team continued this task to identify a suitable sizing for carbon fiber applications by applying such sizing to lower cost carbon fibers currently available commercially from Zoltek called Panex fibers. At a future time this can be optimized for textile carbon fibers from Montefibre. The bulk of previous work on carbon fiber reinforced cement has neglected the importance of fiber-matrix adhesion on mechanical properties of the cement composite and identifying this missing link was an important accomplishment for future research. Tensile behavior of fiber reinforced concrete is important to evaluate in order to realize the dream of concrete products that do not need reinforcing steel. Important sample preparation and testing procedures were addressed in this study and it was concluded that substantial improvements in tensile behavior, without compromising compressive strength, and improved ductility can result from the use of carbon fiber reinforcement.

36 MATERIALS SCIENCE↗
NASA NTRS2007

Hybrid Automated Diagnosis of Discrete/Continuous Systems

A recently conceived method of automated diagnosis of a complex electromechanical system affords a complete set of capabilities for hybrid diagnosis in the case in which the state of the electromechanical system is characterized by both continuous and discrete values (as represented by analog and digital signals, respectively). The method is an integration of two complementary diagnostic systems: (1) beacon-based exception analysis for multi-missions (BEAM), which is primarily useful in the continuous domain and easily performs diagnoses in the presence of transients; and (2) Livingstone, which is primarily useful in the discrete domain and is typically restricted to quasi-steady conditions. BEAM has been described in several prior NASA Tech Briefs articles: "Software for Autonomous Diagnosis of Complex Systems" (NPO-20803), Vol. 26, No. 3 (March 2002), page 33; "Beacon-Based Exception Analysis for Multimissions" (NPO-20827), Vol. 26, No. 9 (September 2002), page 32; "Wavelet-Based Real-Time Diagnosis of Complex Systems" (NPO-20830), Vol. 27, No. 1 (January 2003), page 67; and "Integrated Formulation of Beacon-Based Exception Analysis for Multimissions" (NPO-21126), Vol. 27, No. 3 (March 2003), page 74. Briefly, BEAM is a complete data-analysis method, implemented in software, for real-time or off-line detection and characterization of faults. The basic premise of BEAM is to characterize a system from all available observations and train the characterization with respect to normal phases of operation. The observations are primarily continuous in nature. BEAM isolates anomalies by analyzing the deviations from nominal for each phase of operation. Livingstone is a model-based reasoner that uses a model of a system, controller commands, and sensor observations to track the system s state, and detect and diagnose faults. Livingstone models a system within the discrete domain. Therefore, continuous sensor readings, as well as time, must be discretized. To reason about continuous systems, Livingstone uses monitors that discretize the sensor readings using trending and thresholding techniques. In development of the a hybrid method, BEAM results were sent to Livingstone to serve as an independent source of evidence that is in addition to the evidence gathered by Livingstone standard monitors. The figure depicts the flow of data in an early version of a hybrid system dedicated to diagnosing a simulated electromechanical system. In effect, BEAM served as a "smart" monitor for Livingstone. BEAM read the simulation data, processed the data to form observations, and stored the observations in a file. A monitor stub synchronized the events recorded by BEAM with the output of the Livingstone standard monitors according to time tags. This information was fed to a real-time interface, which buffered and fed the information to Livingstone, and requested diagnoses at the appropriate times. In a test, the hybrid system was found to correctly identify a failed component in an electromechanical system for which neither BEAM nor Livingstone alone yielded the correct diagnosis.

Park, Han↗
NASA NTRS2007

Interpreting Chromosome Aberration Spectra

Ionizing radiation can damage cells by breaking both strands of DNA in multiple locations, essentially cutting chromosomes into pieces. The cell has enzymatic mechanisms to repair such breaks; however, these mechanisms are imperfect and, in an exchange process, may produce a large-scale rearrangement of the genome, called a chromosome aberration. Chromosome aberrations are important in killing cells, during carcinogenesis, in characterizing repair/misrepair pathways, in retrospective radiation biodosimetry, and in a number of other ways. DNA staining techniques such as mFISH ( multicolor fluorescent in situ hybridization) provide a means for analyzing aberration spectra by examining observed final patterns. Unfortunately, an mFISH observed final pattern often does not uniquely determine the underlying exchange process. Further, resolution limitations in the painting protocol sometimes lead to apparently incomplete final patterns. We here describe an algorithm for systematically finding exchange processes consistent with any observed final pattern. This algorithm uses aberration multigraphs, a mathematical formalism that links the various aspects of aberration formation. By applying a measure to the space of consistent multigraphs, we will show how to generate model-specific distributions of aberration processes from mFISH experimental data. The approach is implemented by software freely available over the internet. As a sample application, we apply these algorithms to an aberration data set, obtaining a distribution of exchange cycle sizes, which serves to measure aberration complexity. Estimating complexity, in turn, helps indicate how damaging the aberrations are and may facilitate identification of radiation type in retrospective biodosimetry.

Levy, Dan↗
DOE OSTI2021

Photon pumping in a weakly-driven quantum cavity–spin system

Highlights: • We study photon frequency conversion in a driven spin coupled to a cavity mode. • Quantized frequency conversion is excpected in the strong-drive adiabatic limit. • A new photon pumping effect is established in the accessible weak drive regime. • Pumping is linked to the delocalization of the corresponding Floquet states. • Quantum coherence is preserved in both the strong and ultraweak-drive limits. We investigate the photon pumping effect in a topological model consisting of a periodically driven spin-1/2 coupled to a quantum cavity mode out of the adiabatic limit. In the strong-drive adiabatic limit, a quantized frequency conversion of photons is expected as the temporal analog of the Hall current. We numerically establish a novel photon pumping phenomenon in the experimentally accessible nonadiabatic driving regime for a broad region of the parameter space. The photon frequency conversion efficiency exhibits strong fluctuations and high efficiency that can reach up 80% of the quantized value for commensurate frequency combinations. We link the pumping properties to the delocalization of the corresponding Floquet states which display multifractal behavior as the result of hybridization between localized and delocalized sectors. Finally we demonstrate that the quantum coherence properties of the initial state are preserved during the frequency conversion process in both the strong and ultra-weak-drive limit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Modeling the Nonlinear Rheology of Polymer Additive Manufacturing

This report summarizes molecular and continuum simulation studies focused on developing physics - based predictive models for the evolution of polymer molecular order during the nonlinear processing flows of additive manufacturing. Our molecular simulations of polymer elongation flows identified novel mechanisms of fluid dissipation for various polymer architectures that might be harnessed to enhance material processability. In order to predict the complex thermal and flow history of polymer realistic additive manufacturing processes, we have developed and deployed a high - performance mesh - free hydrodynamics module in Sandia's LAMMPS software. This module called RHEO – short for Reproducing Hydrodynamics and Elastic Objects – hybridizes an updated - Lagrange reproducing - kernel method for complex fluids with a bonded particle method (BPM) to capture solidification and solid objects in multiphase flows. In combination, our two methods allow rapid, multiscale characterization of the hydrodynamics and molecular evolution of polymers in realistic processing geometries.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The influence of environmental microseismicity on detection and interpretation of small-magnitude events in a polar glacier setting

Glacial environments exhibit temporally variable microseismicity. To investigate how microseismicity influences event detection, we implement two noise-adaptive digital power detectors to process seismic data from Taylor Glacier, Antarctica. We add scaled icequake waveforms to the original data stream, run detectors on the hybrid data stream to estimate reliable detection magnitudes and compare analytical magnitudes predicted from an ice crack source model. We find that detection capability is influenced by environmental microseismicity for seismic events with source size comparable to thermal penetration depths. When event counts and minimum detectable event sizes change in the same direction (i.e. increase in event counts and minimum detectable event size), we interpret measured seismicity changes as ‘true’ seismicity changes rather than as changes in detection. Generally, one detector (two degree of freedom (2dof)) outperforms the other: it identifies more events, a more prominent summertime diurnal signal and maintains a higher detection capability. We conclude that real physical processes are responsible for the summertime diurnal inter-detector difference. One detector (3dof) identifies this process as environmental microseismicity; the other detector (2dof) identifies it as elevated waveform activity. Our analysis provides an example for minimizing detection biases and estimating source sizes when interpreting temporal seismicity patterns to better infer glacial seismogenic processes.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2011

Saturn's Magnetosphere Interaction with Titan for T9 Encounter: 3D Hybrid Modeling and Comparison with CAPS Observations

Global dynamics of ionized and neutral gases in the environment of Titan plays an important role in the interaction of Saturn s magnetosphere with Titan. Several hybrid simulations of this problem have already been done (Brecht et al., 2000; Kallio et al., 2004; Modolo et al., 2007a; Simon et al., 2007a, 2007b; Modolo and Chanteur, 2008). Observational data from CAPS for the T9 encounter (Sittler et al., 2009) indicates an absence of O(+) heavy ions in the upstream that change the models of interaction which were discussed in current publications (Kallio et al., 2004; Modolo et al., 2007a; Simon et al., 2007a, 2007b; Ma et al., 2007; Szego et al., 2007). Further analysis of the CAPS data shows very low density or even an absence of H(+) ions in upstream. In this paper we discuss two models of the interaction of Saturn s magnetosphere with Titan: (A) high density of H(+) ions in the upstream flow (0.1/cu cm), and (B) low density of H(+) ions in the upstream flow (0.02/cu cm). The hybrid model employs a fluid description for electrons and neutrals, whereas a particle approach is used for ions. We also take into account charge-exchange and photoionization processes and solve self-consistently for electric and magnetic fields. The model atmosphere includes exospheric H(+), H(2+), N(2+)and CH(4+) pickup ion production as well as an immobile background ionosphere and a shell distribution for active ionospheric ions (M(sub i)=28 amu). The hybrid model allows us to account for the realistic anisotropic ion velocity distribution that cannot be done in fluid simulations with isotropic temperatures. Our simulation shows an asymmetry of the ion density distribution and the magnetic field, including the formation of Alfven wing-like structures. The results of the ion dynamics in Titan s environment are compared with Cassini T9 encounter data (CAPS).

Lipatov, A. S.↗
DOE OSTI2020

Mix and match—a versatile equilibrium approach for hybrid colloidal synthesis

Colloidal synthesis is a powerful bottom-up approach for programmed self-assembly which holds promise for both research and industry. While diverse, each synthetic process is typically restricted to a specific chemistry. Many applications however require composite materials, whereas a chemical equilibrium can typically only match one material but not the other. Here, a scalable general approach is presented, alleviating the dependency on a specific chemical reaction, by resorting to a mechanical equilibrium; an isopycnic density-gradient-step is tailored to form clusters with prescribed composition. Valence control is demonstrated, making dimers, trimers, and tetramers with purity as high as 96%. The measured kinetics shows a scaleable throughput. The density gradient step plays a dual role of both filtering out undesired products and concentrating the target structures. The “Mix-and-Match” approach is general, and applies to a broad range of colloidal matter: diverse material compositions (plastics, glasses, and emulsions); a range of colloidal interactions (van der Waals, Coulomb, and DNA hybridization); and a spectrum of sizes (nanoscale to multiple micrometers). Lastly, the strength of the method is displayed by producing a monodisperse suspension from a highly polydisperse emulsion. The ability to combine colloids into architectures of hybrid materials has applications in pharmaceuticals, cosmetics, and photonics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Robust Interfacial Effect in Multi-interface Environment through Hybrid Reconstruction Chemistry for Enhanced Energy Storage

Electrochemical-oxidation-driven reconstruction has emerged as an efficient approach for developing advanced materials, but the reconstructed microstructure still faces challenges including inferior conductivity, unsatisfying intrinsic activity, and active-species dissolution. In this report we present hybrid reconstruction chemistry that synergistically couples electrochemical oxidation with electrochemical polymerization (EOEP) to overcome these constraints. During the EOEP process, the metal hydroxides undergo rapid reconstruction and dynamically couple with polypyrrole (PPy), resulting in an interface-enriched microenvironment. We observe that the interaction between PPy and the reconstructed metal center (i.e., Mn > Ni, Co) is strongly correlated. Theoretical calculation results demonstrate that the strong interaction between Mn sites and PPy breaks the intrinsic limitation of MnO 2 , rendering MnO 2 with a metallic property for fast charge transfer and enhancing the ion-adsorption dynamics. Operando Raman measurement confirms the promise of EOEP-treated Mn(OH) 2 (E-MO/PPy) to stably work under a 1.2 V potential window. The tailored E-MO/PPy exhibits a high capacitance of 296 F g –1 at a large current density of 100 A g –1 . Here our strategy presents breakthroughs in upgrading the electrochemical reconstruction technique, which enables both activity and kinetics engineering of electrode materials for better performance in energy-related fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Runtime performance of a GAMESS quantum chemistry application offloaded to GPUs

Summary Computational chemistry is at the forefront of solving urgent societal problems, such as polymer upcycling and carbon capture. The complexity of modeling these processes at appropriate length and time scales is mainly manifested in the number and types of chemical species involved in the reactions and may require models of several thousand atoms and large basis sets to accurately capture the chemical complexity and heterogeneity in the physical and chemical processes. The quantum chemistry package General Atomic and Molecular Electronic Structure System (GAMESS) has a wide array of methods that can efficiently and accurately treat complex chemical systems. In this work, we have used the GAMESS Effective Fragment Molecule Orbital (EFMO) method for electronic structure calculation of a challenging mesoporous silica nanoparticle (MSN) model surrounded by about 4700 water molecules to investigate the strong scaling and GPU offloading on hybrid CPU‐GPU nodes. Experiments were performed on the Perlmutter platform at the National Energy Research Scientific Computing Center. Good strong scaling and load balancing have been observed on up to 88 hybrid nodes for different settings of the execution parameters for the calculation considered here. When GPUs are oversubscribed by offloading work from multiple CPU processes, using the NVIDIA multi‐process service (MPS) has consistently reduced time to solution and energy consumed. Additionally, for some configuration parameter settings, oversubscription with MPS improved performance by up to 5.8% over the case without oversubscription.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Rapid Commissioning of Large Machine Tools Using Finite Element-Based Correction of Geometric Errors

Large computer numerical control (CNC) machine tools derive their stiffness from monolithic cast iron bases or weldments that are sometimes integral to machine motion systems like box ways or guideways. However, the sheer size of castings and even floor flatness deviations result in dimensional errors in these systems, which manifest as machine motion errors. Typical geometric alignment processes rely on an iterative approach, where measurements are taken to assess alignment (straightness, squareness, and parallelism), followed by adjustment of the machine supports (fixators or leveling pads), which can take weeks even for an experienced operator. Conversely, a novel method is proposed to shorten the correction time by eliminating the trial-and-error process in favor of a more deterministic approach guided by a finite element (FE) method. A feasibility study is conducted on a CNC polymer hybrid machine, with a steel weldment frame, supported by six leveling pads. An FE model of the frame is utilized to obtain recommended leveling pad adjustments, based on measurement of machine errors taken using a laser tracker. After a single adjustment cycle, measurements reveal that geometric errors of the machine tool are reduced from 2.22 mm of flatness deviation to 0.32 mm, achieving an 85.6% reduction. Furthermore, the entire process including measurement, adjustment, and assessment is completed in just 6 h by two operators who are not professional service engineers. In conclusion, this methodology demonstrates feasibility for scaling up, especially to large, high-precision CNC machine tools with bases mounted by fixators, offering the capability for bidirectional adjustment.

42 ENGINEERING↗