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At least 1,063 records · Page 59

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DOE OSTI2021

CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems

Molecular modeling and simulation are invaluable tools for nanoscience that predict mechanical, physicochemical, and thermodynamic properties of nanomaterials and provide molecular-level insight into underlying mechanisms. However, building nanomaterial-containing systems remains challenging due to the lack of reliable and integrated cyberinfrastructures. Here we present Nanomaterial Modeler in CHARMM-GUI, a web-based cyberinfrastructure that provides an automated process to generate various nanomaterial models, associated topologies, and configuration files to perform state-of- the-art molecular dynamics simulations using most simulation packages. The nanomaterial models are based on the interface force field, one of the most reliable force fields (FFs). The transferability of nanomaterial models among the simulation programs was assessed by single-point energy calculations, which yielded 0.01% relative absolute energy differences for various surface models and equilibrium nanoparticle shapes. Three widely used Lennard-Jones (LJ) cutoff methods are employed to evaluate the compatibility of nanomaterial models with respect to conventional biomolecular FFs: simple truncation at r = 12 Å (12 cutoff), force-based switching over 10 to 12 Å (10-12 fsw), and LJ particle mesh Ewald with no cutoff (LJPME). The FF parameters with these LJ cutoff methods are extensively validated by reproducing structural, interfacial, and mechanical properties. As a result, we find that the computed density and surface energies are in good agreement with reported experimental results, although the simulation results increase in the following order: 10-12 fsw <12 cutoff < LJPME. Nanomaterials in which LJ interactions are a major component show relatively higher deviations (up to 4% in density and 8% in surface energy differences) compared with the experiment. Nanomaterial Modeler's capability is also demonstrated by generating complex systems of nanomaterial-biomolecule and nanomaterial-polymer interfaces with a combination of existing CHARMM-GUI modules. We hope that Nanomaterial Modeler can be used to carry out innovative nanomaterial modeling and simulations to acquire insight into the structure, dynamics, and underlying mechanisms of complex nanomaterial-containing systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Iteration-based Linearized Distribution-level Locational Marginal Price for Three-phase Unbalanced Distribution Systems

Distributed energy resources (DERs) are rocking the utilities’ business landscape. It calls for competitive market environments that incentivize DERs to form maximum operating efficiency. Among proposed pricing schemes, distribution-level locational marginal price (DLMP) is effective in signaling the marginal generation cost differences driven by energy losses and network constraints. It can be derived from a distribution-level optimal power flow (OPF) framework, as it essentially presents the sensitivity of optimized generation cost towards incremental loads. However, due to the high resistance-to-inductance ratio and unbalanced characteristics of distribution networks, computational affordable DLMPs are highly challenged. This article provides a linear-approximated DLMP that can be solved efficiently and generalized to account for reactive power flow, three-phase unbalanced loads and meshed network structure. The successive linear programming technique is introduced to enhance the model accuracy. Case studies on an IEEE 123-Bus system validate its accuracy against a nonlinear benchmark and capability in offering proper incentives.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1995

Simulation of patch and slot antennas using FEM with prismatic elements and investigations of artificial absorber mesh termination schemes

Year 1 progress can be characterized with four major achievements which are crucial toward the development of robust, easy to use antenna analysis code on doubly conformal platforms. (1) A new FEM code was developed using prismatic meshes. This code is based on a new edge based distorted prism and is particularly attractive for growing meshes associated with printed slot and patch antennas on doubly conformal platforms. It is anticipated that this technology will lead to interactive, simple to use codes for a large class of antenna geometries. Moreover, the codes can be expanded to include modeling of the circuit characteristics. An attached report describes the theory and validation of the new prismatic code using reference calculations and measured data collected at the NASA Langley facilities. The agreement between the measured and calculated data is impressive even for the coated patch configuration. (2) A scheme was developed for improved feed modeling in the context of FEM. A new approach based on the voltage continuity condition was devised and successfully tested in modeling coax cables and aperture fed antennas. An important aspect of this new feed modeling approach is the ability to completely separate the feed and antenna mesh regions. In this manner, different elements can be used in each of the regions leading to substantially improved accuracy and meshing simplicity. (3) A most important development this year has been the introduction of the perfectly matched interface (PMI) layer for truncating finite element meshes. So far the robust boundary integral method has been used for truncating the finite element meshes. However, this approach is not suitable for antennas on nonplanar platforms. The PMI layer is a lossy anisotropic absorber with zero reflection at its interface. (4) We were able to interface our antenna code FEMA_CYL (for antennas on cylindrical platforms) with a standard high frequency code. This interface was achieved by first generating equivalent magnetic currents across the antenna aperture using the FEM code. These currents were employed as the sources in the high frequency code.

Gong, J.↗

NASA NTRS2001

Segmented Domain Decomposition Multigrid For 3-D Turbomachinery Flows

A Segmented Domain Decomposition Multigrid (SDDMG) procedure was developed for three-dimensional viscous flow problems as they apply to turbomachinery flows. The procedure divides the computational domain into a coarse mesh comprised of uniformly spaced cells. To resolve smaller length scales such as the viscous layer near a surface, segments of the coarse mesh are subdivided into a finer mesh. This is repeated until adequate resolution of the smallest relevant length scale is obtained. Multigrid is used to communicate information between the different grid levels. To test the procedure, simulation results will be presented for a compressor and turbine cascade. These simulations are intended to show the ability of the present method to generate grid independent solutions. Comparisons with data will also be presented. These comparisons will further demonstrate the usefulness of the present work for they allow an estimate of the accuracy of the flow modeling equations independent of error attributed to numerical discretization.

Celestina, M. L.↗

NASA NTRS2002

Face Gear Drive with Spur Involute Pinion: Geometry, Generation by a Worm, Stress Analysis

A face gear drive with a spur involute pinion is considered. The generation of the face gear is based on application of a grinding or cutting worm whereas the conventional method of generation is based on application of an involute shaper. An analytical approach is proposed for the determination of: (1) the worm thread surface; (2) avoidance of singularities of the worm thread surface, (air) dressing of the worm; and (3) determination of stresses of the face-gear drive. A computer program for simulation of meshing and contact of the pinion and face-gear has been developed. Correction of machine-tool settings is proposed for reduction of the shift of the bearing contact caused by misalignment. An automatic development of the model of five contacting teeth has been proposed for stress analysis. Numerical examples for illustration of the developed theory are provided.

Litvin, Faydor L.↗

NASA NTRS2007

Operational Condition and Superfinishing Effect on High-Speed Helical Gearing System Performance

An experimental effort has been conducted on an aerospace-quality helical gear train to investigate the thermal behavior of the gear system. Oil inlet temperature was varied from 160 to 250 F. Also, the test gears were run in both an as-ground condition and after isotropic superfinishing (ISF) condition. In-depth temperature measurements were made across the face width and at the axial end of the gear mesh. Supply power measurements were made at varying speeds and loads up to 5000 hp and 15000 rpm (pitch line velocity to 24000 feet per minute). Test results from the parametric studies and the superfinishing process are presented. The tests indicated that superfinishing offered no improvement in performance due to the high lubricant film thickness generated by the extremely high pitch line velocity that the majority of the tests were conducted. Increasing lubricant inlet temperature had the most dramatic effect on performance improvement.

Handschuh, R.↗

NASA NTRS1998

Method and apparatus for dual amplitude dual time-of-flight ultrasonic imaging

A method and apparatus for ultrasonic imaging which includes scanning a test specimen located in a test fixture in a predetermined scan pattern. Propagating and receiving reflected pulses of ultrasonic energy from an ultrasonic transducer directed to a surface of the test specimen. Detecting and generating data of both the amplitude and the depth of a defect in the test specimen from the pulses received from the test specimen. Merging the data of the amplitude and the data of the depth of the defect into composite data and then displaying the composite data in a three dimensional image whereby a mesh of both amplitude and depth data of the defect is displayed in a single image of the defect.

Chern, Engmin James↗

DOE OSTI2025

GridSTIX

SF-25-112 Grid-STIX is a comprehensive extension of the STIX (Structured Threat Information Expression) 2.1 ontology specifically designed for electrical grid cybersecurity applications. This ontology provides a standardized, machine-readable framework for modeling grid assets, operational technology devices, threats, vulnerabilities, supply chain risks, and security relationships in electrical power systems. ## Key Features - **Comprehensive Grid Coverage**: Physical assets, OT devices, grid components, sensors, and energy storage systems - **Zero Trust Architecture**: Policy decision points, enforcement points, trust brokers, and continuous monitoring - **AMI Infrastructure**: Advanced metering networks, head-end systems, mesh gateways, and MDM systems - **Advanced Security Modeling**: Attack patterns, vulnerabilities, mitigations, and supply chain risks - **Critical Grid Relationships**: Power flow, protection, control, and synchronization relationships - **Supply Chain Security**: Supplier modeling, country of origin tracking, and risk assessment - **Protocol Support**: DNP3, Modbus, IEC 61850, IEC 60870-5-104, OPC-UA, and IEEE standards - **Python Code Generation**: Automated STIX-compliant Python class generation from ontologies - **Interactive Visualization**: Enhanced HTML network graphs with grid-specific categorization - **STIX 2.1 Compliance**: Full compatibility with STIX threat intelligence ecosystem

Blakely, Benjamin [Argonne National Laboratory (AN↗

DOE OSTI2023

Strategies for conservative and non-conservative monotone remapping on the sphere

Abstract. Monotonicity is an important property of remapping operators for coupled weather and climate models. However, it is often challenging to design highly accurate operators that avoid the generation of new extrema or keep a remapped field between physically prescribed bounds. To that end, this paper explores several traditional and novel approaches for both conservative and non-conservative monotone remapping on the sphere. The accuracy and effectiveness of these algorithms are evaluated in the context of several different real and idealized fields and meshes.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1995

Computerized Design and Generation of Low-Noise Gears with Localized Bearing Contact

The results of research projects directed at the reduction of noise caused by misalignment of the following gear drives: double-circular arc helical gears, modified involute helical gears, face-milled spiral bevel gears, and face-milled formate cut hypoid gears are presented. Misalignment in these types of gear drives causes periodic, almost linear discontinuous functions of transmission errors. The period of such functions is the cycle of meshing when one pair of teeth is changed for the next. Due to the discontinuity of such functions of transmission errors high vibration and noise are inevitable. A predesigned parabolic function of transmission errors that is able to absorb linear discontinuous functions of transmission errors and change the resulting function of transmission errors into a continuous one is proposed. The proposed idea was successfully tested using spiral bevel gears and the noise was reduced a substantial amount in comparison with the existing design. The idea of a predesigned parabolic function is applied for the reduction of noise of helical and hypoid gears. The effectiveness of the proposed approach has been investigated by developed TCA (tooth contact analysis) programs. The bearing contact for the mentioned gears is localized. Conditions that avoid edge contact for the gear drives have been determined. Manufacturing of helical gears with new topology by hobs and grinding worms has been investigated.

Litvin, Faydor L.↗

NASA NTRS2019

Automatic Incorporation of Flaws into Cad and FEA Models Based On Measured NDE Data

Automatic incorporation of non-destructive evaluation (NDE) data into CAD and finite element (FE) models for structural analysis is essential for accurate residual-life and strength analyses of composite structures. Currently, two significant but independent challenges exist for incorporating NDE data in such analyses: interpretation of the NDE signals to locate and characterize the structural defects and the incorporation of that information into structural analysis tools. The first challenge will be addressed through linear inversion of calculated synthetic responses generated by a simulation engine to evaluate flaw size, location, and other characteristics. The second challenge will be addressed by building on prior and parallel defect modeling efforts to integrate suitable flaw models into the CAD/finite-element representation of a specimen. Ultrasonic NDE information is usually represented using C-Scans of time-of-flight or intensity information. Other modalities such as thermography and computed tomography (CT) could also be used to characterize the structure. This information will first be projected into material coordinates and then aligned with the specimen’s finite element mesh. The NDE data can then be incorporated by inserting flaw geometry into the CAD and FE analysis model and automatic modification of local material properties and boundary conditions. This process will enable the use of structural analysis tools even for practical modalities such as ultrasound and thermography which may not directly give accurate-enough geometric information to fully define the flaw. The full flaw characteristics will be inferred using prior expert and modeling knowledge to categorize flaw signatures. Outputs for this project will include demonstrated methods for creating structural analysis geometric models that incorporate flaw characterization information; these models can then be used directly in popular commercial FEA software. In addition, the primary deliverable for the project will include a software that will be able to automatically incorporate different kinds of flaws into an existing FE models. The models will be generated in standard file formats to enable direct import into the analysis software.

Adarsh Krishnamurthy↗

NASA NTRS1978

Monthly mean simulation experiments with a course-mesh global atmospheric model

Substitution of observed monthly mean sea-surface temperatures (SSTs) as lower boundary conditions, in place of climatological SSTs, failed to improve the model simulations. While the impact of SST anomalies on the model output is greater at sea level than at upper levels the impact on the monthly mean simulations is not beneficial at any level. Shifts of one and two days in initialization time produced small, but non-trivial, changes in the model-generated monthly mean synoptic fields. No improvements in the mean simulations resulted from the use of either time-averaged initial data or re-initialization with time-averaged early model output. The noise level of the model, as determined from a multiple initial state perturbation experiment, was found to be generally low, but with a noisier response to initial state errors in high latitudes than the tropics.

Spar, J.↗

DOE OSTI2026

CHEQUP v0.1

CHEQUP (Castro-based Hofi Expansion with QUasineutral Plasma) is a simulation code for modeling the formation of hydrodynamic optical-field-ionized (HOFI) plasma channels, which are used as waveguides in laser-plasma acceleration experiments. This includes experiments performed at LBNL's BELLA facility as well as other laser facilities across the world. CHEQUP extends the open-source Castro hydrodynamics framework with physics modules tailored for modeling HOFI plasma channels -- including multi-species ionization and three-body recombination for mixtures of hydrogen, nitrogen, helium, and argon ; a two-temperature model tracking electron and heavy-species temperatures separately ; and coupling with other codes of the BLAST ecosystem (https://blast.lbl.gov/) such as WarpX, via the openPMD standard. CHEQUP inherits from Castro the ability to run on modern GPU architectures (NVIDIA CUDA, AMD HIP) and supports adaptive mesh refinement (AMR) for efficient multi-scale resolution. Compared to existing tools, CHEQUP would be, to our knowledge, the first open-source code implementing the full HOFI channel formation physics, and the first implementation capable of running on GPUs. This enables significantly faster, large-scale parameter scans critical for the design of next-generation LPA-based accelerators and light sources.

Lehe, Remi [Lawrence Berkeley National Laboratory ↗

NASA NTRS2019

Preliminary Scale-Resolving Simulations of Laminar-To-Turbulent Transition in Swept-Wing Flow

Swept wings and control surfaces are common elements of modern aircraft, and it has been shown both experimentally and theoretically that laminar-to-turbulent transition of the three-dimensional boundary layer that develops over them is highly sensitive to surface roughness. Numerous studies have been conducted on the effect of discrete roughness elements or distributed roughness elements on swept flow transition, however so far limited computational effort has been dedicated to the study of transition over swept wings with randomly distributed micron-sized roughness. In the present work, we set up to reproduce the extensive experimental data base generated by Dagenhart et al for the infinite swept wing NLF(2)-0415. To this purpose, we perform scale-resolving simulations of flow transition over smooth and rough surfaces using a high-order space-time spectral-element Discontinuous-Galerkin solver. Different types of surface roughnesses are implemented by elastically deforming the original mesh. The study shows that the experimental results cannot be accounted for by a perfectly smooth wing and reveals a strong sensitivity of the transition process to the representation of the surface roughness. The crossflow patterns and transition location approach those measured for some of the surface profiles, however a correlation between the wavenumber spectrum of the surface, grid resolution and boundary layer stability is yet to be established.

Denison, Marie↗

NASA NTRS2024

NASA HECC Geometry and Performance Review Part 1: Validation of a Computational Model for the Vaneless Diffuser Configuration with As-Manufactured Impeller Geometry

An investigation of the NASA High Efficiency Centrifugal Compressor (HECC) vaneless diffuser configuration was performed. This multipart investigation presents an extensive validation of the computational model against experimental data. The validated model was then used to explore the effects geometric differences between the as-manufactured and design-intent impellers. Lastly, the validated model was used for comparison against an experimental tip clearance study. Part I of the investigation focused on describing the HECC vaneless computational model and its validation against the experimental data published in GT2023-103128. To generate the model, a verification of the manufactured impeller was performed and was confirmed to match the impeller CAD. Section data from the impeller CAD, referred to as the As-Manufactured geometry, were used for development of the computational model. Steady RANS simulations utilizing the Wilcox K-Omega 98 turbulence model and a multiblock structured mesh were used to conduct a mesh convergence study. The resultant mesh was then used for simulations at both design-speed and off-design speed conditions. The simulations compared well to data in both 1D and 2D terms for the major performance metrics of efficiency, total pressure rise, and total temperature rise. Based on the observed results the model was deemed validated and was used in the latter two parts of the multipart investigation.

centrifugal compressor↗

DOE OSTI2022

Decay Dose Shielding Analysis with Hybrid Unstructured Mesh/Constructive Solid Geometry Monte Carlo Calculation and ADVANTG Acceleration

The Oak Ridge National Laboratory (ORNL) Second Target Station (STS) neutron production facility is an accelerator driven pulsed neutron source that is currently being actively developed at ORNL. The neutrons are produced by proton-induced spallation reactions. A proton beam of 700 kW power is delivered to a spallation target in short, less than 1 µs long pulses, with 15 Hz repetition rate. The spallation target of ORNL STS is a rotating water-cooled tungsten target with tantalum cladding housed in a stainless-steel shroud. It is divided into 21 segments. These segments become highly activated due to spallation reactions or nuclei transmutation by the emitted neutrons. The radioactive nuclides continue to decay after ceasing operation. The decay dose rates generated from the target segments once they are removed from their operational location within the core vessel must be accurately quantified to determine the shielding configurations of remote handling tools and transport casks and to aid in planning maintenance events. To determine the shielding configurations needed for an activated target segment after ceasing operation, both the hybrid unstructured mesh (UM)/constructive solid geometry (CSG) approach that was previously utilized for STS analyses [1] and the ADVANTG code [2] were used. Even though the ADVANTG code does not include UM capability, the utilization of its advanced variance reduction technique was crucial to accelerate the extremely difficult final photon transport calculation in this analysis. This paper also describes the procedures taken to mitigate the convergence issues that occur when ADVANTG uses a source definition that does not match the source of the final Monte Carlo (MC) calculation. These convergence issues often occur because of inconsistencies between source and transport biasing parameters.

Ibrahim, Ahmad↗

NASA NTRS2012

Adaptive Immersed Boundary Simulations for the Launch Environment

A high-fidelity computational fluid dynamics simulation of a next generation heavy lift space vehicle during launch is presented. The purpose of the simulation is to evaluate the acoustic overpressures during ignition to permit re-design of the launch site to safely handle heavy lift vehicles. The simulation is performed using the Launch, Ascent, and Vehicle Aerodynamics (LAVA) code, an immersed boundary block-structured Cartesian adaptive mesh refinement based solver. A verification and validation study of LAVA in the launch environment context is also performed, comparing to flight data and previous simulations of a Space Shuttle launch

Barad, Michael F.↗

NASA NTRS1981

Cryogenic fluid management experiment

The cryogenic fluid management experiment (CFME), designed to characterize subcritical liquid hydrogen storage and expulsion in the low-q space environment, is discussed. The experiment utilizes a fine mesh screen fluid management device to accomplish gas-free liquid expulsion and a thermodynamic vent system to intercept heat leak and control tank pressure. The experiment design evolved from a single flight prototype to provision for a multimission (up to 7) capability. A detailed design of the CFME, a dynamic test article, and dedicated ground support equipment were generated. All materials and parts were identified, and components were selected and specifications prepared. Long lead titanium pressurant spheres and the flight tape recorder and ground reproduce unit were procured. Experiment integration with the shuttle orbiter, Spacelab, and KSC ground operations was coordinated with the appropriate NASA centers, and experiment interfaces were defined. Phase 1 ground and flight safety reviews were conducted. Costs were estimated for fabrication and assembly of the CFME, which will become the storage and supply tank for a cryogenic fluid management facility to investigate fluid management in space.

Eberhardt, R. N.↗