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At least 289 records · Page 16

Aqueous Titania Interfaces

Water–metal oxide interfaces are central to many phenomena and applications, ranging from material corrosion and dissolution to photoelectrochemistry and bioengineering. In particular, the discovery of photocatalytic water splitting on TiO 2 has motivated intensive studies of water-TiO 2 interfaces for decades. So far, a broad understanding of the interaction of water vapor with several TiO 2 surfaces has been obtained. However, much less is known about liquid water–TiO 2 interfaces, which are more relevant to many practical applications. Probing these complex systems at the molecular level is experimentally challenging and is sometimes possible only through computational studies. This review summarizes recent advances in the atomistic understanding, mostly through computational simulations, of the structure and dynamics of interfacial water on TiO 2 surfaces. The main focus is on the nature, molecular or dissociated, of water in direct contact with low-index defect-free crystalline surfaces. The hydroxyls resulting from water dissociation are essential in the photooxidation of water and critically affect the surface chemistry of TiO 2.

density functional theory↗

4P (Plastic Parallel Pathways Platform) [SWR 23-84]

The Plastic Parallel Pathways Platform (4P) combines life cycle assessment, agent-based modeling within a dynamic material flow analysis structure to compute the environmental impacts of different recycling options under various behavioral interventions.

Walzberg, Julien↗

Emergent Nanostructure and Ion Transport in Polyzwitterion/Polyanion Blends

We investigated blends of poly(1-(3-sulfonatopropyl)-2-vinylpyridinium) (P2VPPS) and poly(lithium (trifluoromethane)sulfonimide methacrylate) (poly(MTFSI)Li) at varying molar ratios to gain a mechanistic understanding of ionic conductivity in a miscible polyzwitterion/polyanion system. This dataset contains the raw numerical data corresponding to the figures in the manuscript. The data files include the following information: (1) Experimental Data – includes X-ray and neutron scattering measurements, broadband dielectric spectroscopy (BDS) data, extracted DC conductivity values, differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA) results, extracted glass transition temperatures, etc. (2) CGMD Data – includes molecular dynamics (MD) trajectory files and computed structural correlations. All data files are organized/named according to the figure numbers in the manuscript.

36 MATERIALS SCIENCE↗

Literary review and modeling outlook for radiation damage in fused-silica optical fibers

The purpose of this document is to distill, from literature, the effects of radiation damage in fused-silica optical fibers. This information will be used to design a theoretical framework capable of predictive modeling that will be published elsewhere. By inspection of the relevant literature, the devised method is calculation of defect amorphous structures by molecular dynamic techniques, and computation of the macroscopic dielectric function using density functional theory. The dielectric function is then used to directly compute the transmittance of the core material before and after irradiation via solution of Maxwell’s equations in a homogeneous medium.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Modeling and Analysis for Spent Nuclear Fuel Seismic Testing

Note: This is the final public release version of PNNL-31671 Draft, which was previously released to the sponsor for review. The intent is the public release version will be PNNL-31671. There are no significant changes from the earlier draft version. This unlimited distribution report is the deliverable for M3SF-21PN010202014: Modeling and Analysis for Spent Nuclear Fuel Seismic Testing. This report summarizes the modeling, analysis, and test plan support completed by Pacific Northwest National Laboratory for the spent nuclear fuel dry storage system seismic test plan through May of 2021. Test plan preparation is planned to continue until the seismic test is completed in July of 2022. This report covers preliminary structural dynamic model development and computer-aided design of test hardware. Based on preliminary modeling, the strongest earthquakes under consideration in this test program provide mechanical loading on the spent nuclear fuel that is comparable to the 30 cm cask drop scenario, although the loads do not appear to be strong enough to cause significant permanent deformation of the fuel assembly spacer grids. The potential for grid deformation during the test will be assessed when the proposed shake table motion becomes available. The weakest earthquakes considered in this test are expected to be comparable to the mechanical loads witnessed in the multimodal transportation test of 2017. The horizontal canister system is predicted to provide nearly-uniform loading condition on the fuel assemblies it contains, while the vertical cask system is predicted to cause non-uniform dynamic loads on the fuel assemblies. In the horizontal case, gravity keeps the fuel assemblies in contact with one basket wall surface unless the loads are strong enough to cause a separation. In the vertical case, the fuel assemblies are relatively long and slender, and seismic motion in the anticipated test range is predicted to cause the assemblies to lean, tilt, and impact the basket walls throughout the seismic event. These gap closures are a nonlinear force transmission condition, so the vertical system is expected to have more variation and variability than the horizontal system. While the horizontal system is expected to have a relatively more linear response than the vertical system, there is still the potential for nonlinear behavior in the horizontal system because the fuel assemblies are free to slide, bounce, and impact the basket walls if the seismic loads are strong enough. One major conclusion of this study is that the use of mixed fuel assemblies in the canister will be acceptable. There are differences in overall system response when the mass, center of gravity, or gaps are changed, but the changes in response are within the bounds of a system that contains completely homogeneous fuel assemblies. One important observation is that the loading for each individual fuel assembly within the vertical canister is expected to be different from that of the others because of nonlinearities in the system. The horizontal canister system is expected to have a more uniform and more predictable response than the vertical canister, making variations in fuel assembly characteristics easier to account for. One important recommendation that comes from this modeling work is to repeat some of the strongest shake tests at different angles, particularly for the vertical cask system. Modeling predicts that strong seismic motion will cause the fuel assemblies to close initial gaps and impact the fuel basket walls when the canister is in the vertical cask configuration. Each shake test will impose a pre-defined three-dimensional time history on the cask system.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Project MAC

On-line programming for the following topics is discussed: (1) artificial intelligence, (2) automata theory, (3) cellular automata, (4) computation structures, (5) computer systems research, (6) dynamic modeling, computer graphics, and computer networks, (7) education, (8) implicit computation, (10) interactive management systems, (11) interactive algebraic manipulation, and (12) programming languages.

Licklider, J. C. R.↗

Coupled rotor/airframe vibration analysis

A coupled rotor/airframe vibration analysis developed as a design tool for predicting helicopter vibrations and a research tool to quantify the effects of structural properties, aerodynamic interactions, and vibration reduction devices on vehicle vibration levels is described. The analysis consists of a base program utilizing an impedance matching technique to represent the coupled rotor/airframe dynamics of the system supported by inputs from several external programs supplying sophisticated rotor and airframe aerodynamic and structural dynamic representation. The theoretical background, computer program capabilities and limited correlation results are presented in this report. Correlation results using scale model wind tunnel results show that the analysis can adequately predict trends of vibration variations with airspeed and higher harmonic control effects. Predictions of absolute values of vibration levels were found to be very sensitive to modal characteristics and results were not representative of measured values.

Sopher, R.↗

Constrained structural dynamic model verification using free vehicle suspension testing methods

Verification of the validity of a spacecraft's structural dynamic math model used in computing ascent (or in the case of the STS, ascent and landing) loads is mandatory. This verification process requires that tests be carried out on both the payload and the math model such that the ensuing correlation may validate the flight loads calculations. To properly achieve this goal, the tests should be performed with the payload in the launch constraint (i.e., held fixed at only the payload-booster interface DOFs). The practical achievement of this set of boundary conditions is quite difficult, especially with larger payloads, such as the 12-ton Hubble Space Telescope. The development of equations in the paper will show that by exciting the payload at its booster interface while it is suspended in the 'free-free' state, a set of transfer functions can be produced that will have minima that are directly related to the fundamental modes of the payload when it is constrained in its launch configuration.

Blair, Mark A.↗

Waterjet Impeller

North American Marine Jet (NAMJ), Inc. received assistance from Marshall Space Flight Center engineers in the Computational Fluid Dynamics (CFD) branch of the Structure and Dynamics Laboratory in improving the proposed design of a new impeller for their jet-propulsion systems. Marshall used advanced CFD techniques, which included creating a three-dimensional computer model of the impeller for analysis. With Marshall input, the company modified the design, then Marshall used a computer model to make a solid polycarbonate model. The rapid prototyping allowed the company to avoid many time- consuming and costly steps in creating the impeller model. NAMJ is now able to compete with Pacific-area and European manufacturers who have traditionally dominated the market.

Source record↗

Software for Refining or Coarsening Computational Grids

A computer program performs calculations for refinement or coarsening of computational grids of the type called 'structured' (signifying that they are geometrically regular and/or are specified by relatively simple algebraic expressions). This program is designed to facilitate analysis of the numerical effects of changing structured grids utilized in computational fluid dynamics (CFD) software. Unlike prior grid-refinement and -coarsening programs, this program is not limited to doubling or halving: the user can specify any refinement or coarsening ratio, which can have a noninteger value. In addition to this ratio, the program accepts, as input, a grid file and the associated restart file, which is basically a file containing the most recent iteration of flow-field variables computed on the grid. The program then refines or coarsens the grid as specified, while maintaining the geometry and the stretching characteristics of the original grid. The program can interpolate from the input restart file to create a restart file for the refined or coarsened grid. The program provides a graphical user interface that facilitates the entry of input data for the grid-generation and restart-interpolation routines.

Daines, Russell↗

Software for Refining or Coarsening Computational Grids

A computer program performs calculations for refinement or coarsening of computational grids of the type called "structured" (signifying that they are geometrically regular and/or are specified by relatively simple algebraic expressions). This program is designed to facilitate analysis of the numerical effects of changing structured grids utilized in computational fluid dynamics (CFD) software. Unlike prior grid-refinement and -coarsening programs, this program is not limited to doubling or halving: the user can specify any refinement or coarsening ratio, which can have a noninteger value. In addition to this ratio, the program accepts, as input, a grid file and the associated restart file, which is basically a file containing the most recent iteration of flow-field variables computed on the grid. The program then refines or coarsens the grid as specified, while maintaining the geometry and the stretching characteristics of the original grid. The program can interpolate from the input restart file to create a restart file for the refined or coarsened grid. The program provides a graphical user interface that facilitates the entry of input data for the grid-generation and restart-interpolation routines.

Daines, Russell↗

Interactive Software System Developed to Study How Icing Affects Airfoil Performance (Phase 1 Results)

SmaggIce (Surface Modeling and Grid Generation for Iced Airfoils), which is being developed at the NASA Glenn Research Center at Lewis Field, is an interactive software system for data probing, boundary smoothing, domain decomposition, and structured grid generation and refinement. All these steps are required for aerodynamic performance prediction using structured, grid-based computational fluid dynamics (CFD), as illustrated in the following figure. SmaggIce provides the underlying computations to perform these functions, as well as a graphical user interface to control and interact with them, and graphics to display the results.

Choo, Yung K.↗

Software for Refining or Coarsening Computational Grids

A computer program performs calculations for refinement or coarsening of computational grids of the type called structured (signifying that they are geometrically regular and/or are specified by relatively simple algebraic expressions). This program is designed to facilitate analysis of the numerical effects of changing structured grids utilized in computational fluid dynamics (CFD) software. Unlike prior grid-refinement and -coarsening programs, this program is not limited to doubling or halving: the user can specify any refinement or coarsening ratio, which can have a noninteger value. In addition to this ratio, the program accepts, as input, a grid file and the associated restart file, which is basically a file containing the most recent iteration of flow-field variables computed on the grid. The program then refines or coarsens the grid as specified, while maintaining the geometry and the stretching characteristics of the original grid. The program can interpolate from the input restart file to create a restart file for the refined or coarsened grid. The program provides a graphical user interface that facilitates the entry of input data for the grid-generation and restart-interpolation routines.

Daines, Russell↗

Towards an Aero-Propulso-Servo-Elasticity Analysis of a Commercial Supersonic Transport

This paper covers the development of an aero-propulso-servo-elastic (APSE) model using computational fluid dynamics (CFD) and linear structural deformations. The APSE model provides the integration of the following two previously developed nonlinear dynamic simulations: a variable cycle turbofan engine and an elastic supersonic commercial transport vehicle. The primary focus of this study is to provide a means to include relevant dynamics of a turbomachinery propulsion system into the aeroelastic studies conducted during a vehicle design, which have historically neglected propulsion effects. A high fidelity CFD tool is used here for the integration platform. The elastic vehicle neglecting the propulsion system serves as a comparison of traditional approaches to the APSE results. An overview of the methodology is presented for integrating the propulsion system and elastic vehicle. Static aeroelastic analysis comparisons between the traditional and developed APSE models for a wing tip detection indicate that the propulsion system impact on the vehicle elastic response could increase the detection by approximately ten percent.

aeroservoelasticity↗

Flows in Enthalpy-based Thermal Evolution of Loops

Plasma-filled loop structures are common in the solar corona. Because detailed modeling of the dynamical evolution of these structures is computationally costly, an efficient method for computing approximate but quick physics-based solutions is to rely on space-integrated 0D simulations. The enthalpy-based thermal evolution of loops (EBTEL) framework is a commonly used method to study the exchange of mass and energy between the corona and transition region. EBTEL solves for density, temperature, and pressure, averaged over the coronal part of the loop, velocity at coronal base, and the instantaneous differential emission measure distribution in the transition region. The current single-fluid version of the code, EBTEL2, assumes that at all stages the flows are subsonic. However, sometimes the solutions show the presence of supersonic flows during the impulsive phase of heat input. It is thus necessary to account for this effect. Here, we upgrade EBTEL2 to EBTEL3 by including the kinetic energy term in the Navier–Stokes equation. We compare the solutions from EBTEL3 with those obtained using EBTEL2, as well as the state-of-the-art field-aligned hydrodynamics code HYDRAD. We find that the match in pressure between EBTEL3 and HYDRAD is better than that between EBTEL2 and HYDRAD. Additionally, the velocities predicted by EBTEL3 are in close agreement with those obtained with HYDRAD when the flows are subsonic. However, EBTEL3 solutions deviate substantially from HYDRAD’s when the latter predicts supersonic flows. Using the mismatches in the solution, we propose a criterion to determine the conditions under which EBTEL can be used to study flows in the system.

Solar coronal heating↗

LUVOIR-ECLIPS Closed-Loop Adaptive Optics Performance and Contrast Predictions

One of the primary science goals of the Large UV/Optical/Infrared Surveyor (LUVOIR) mission concept is to detect and characterize Earth-like exoplanets orbiting nearby stars with direct imaging. The success of its coronagraph instrument ECLIPS (Extreme Coronagraph for Living Planetary Systems) depends on the ability to stabilize the wavefront from a large segmented mirror such that optical path differences are limited to tens of picometers RMS during an exposure time of a few hours. In order to relax the constraints on the mechanical stability, ECLIPS will be equipped with a wavefront sensing and control (WS\&C) architecture to correct wavefront errors up to temporal frequencies $\gtrsim$1 Hz. These errors may be dominated by spacecraft structural dynamics exciting vibrations at the segmented primary mirror. In this work, we present detailed simulations of the WS\&C system within the ECLIPS instrument and the resulting contrast performance. This study assumes wavefront aberrations based on a finite element model of a simulated telescope with spacecraft structural dynamics. Wavefront residuals are then computed according to a model of the adaptive optics system that includes numerical propagation to simulate a realistic wavefront sensor and an analytical model of the temporal performance. An end-to-end numerical propagation model of ECLIPS is then used to estimate the residual starlight intensity distribution at the science detector. We show that the contrast performance depends strongly on the target star magnitude and the spatio-temporal distribution of wavefront errors from the telescope. In cases with significant vibration, we advocate for the use of laser metrology to mitigate high temporal frequency wavefront errors and increase the mission yield.

Sirbu, Dan↗

Scale Resolving Simulations of Contra Rotating Open Rotor Noise Prediction

The development of breakthrough open-rotor propulsion systems that meet performance, fuel efficiency, and noise requirements for commercial viability relies heavily on the availability of reliable and computationally efficient aerodynamic performance and noise prediction tools.This investigation showcases the proficiency of the structured curvilinear overset grid Computational Fluid Dynamics solver implemented in the Launch, Ascent, and Vehicle Aerodynamics framework for predicting the aerodynamic and aeroacoustic characteristics of a Contra-RotatingOpen Rotor propulsion system. Additionally, the study includes comprehensive sensitivity analyses employing a Hybrid Reynolds-Averaged Navier-Stokes/Large Eddy Simulation - based scale-resolving turbulence closure treatment. The computed results are validated through comparison with existing experimental measurements.

ARMD↗

Using Dissipative Particle Dynamics to Model Effects of Chemical Reactions Occurring within Hydrogels

Computational models that reveal the structural response of polymer gels to changing, dissolved reactive chemical species would provide useful information about dynamically evolving environments. However, it remains challenging to devise one computational approach that can capture all the interconnected chemical events and responsive structural changes involved in this multi-stage, multi-component process. Here, we augment the dissipative particle dynamics (DPD) method to simulate the reaction of a gel with diffusing, dissolved chemicals to form kinetically stable complexes, which in turn cause concentration-dependent deformation of the gel. Using this model, we also examine how the addition of new chemical stimuli and subsequent reactions cause the gel to exhibit additional concentration-dependent structural changes. Through these DPD simulations, we show that the gel forms multiple latent states (not just the “on/off”) that indicate changes in the chemical composition of the fluidic environment. Hence, the gel can actuate a range of motion within the system, not just movements corresponding to the equilibrated swollen or collapsed states. Moreover, the system can be used as a sensor, since the structure of the layer effectively indicates the presence of chemical stimuli.

36 MATERIALS SCIENCE↗