Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “computer modeling”

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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

COMPUTER MODELING OF HIGH-LEVEL WASTE GLASS TEMPERATURES WITHIN DWPF CANISTERS DURING POURING AND COOL DOWN

This report describes the results of a computer simulation study to predict the temperature of the glass at any location inside a DWPF canister during pouring and subsequent cooling. These simulations are an integral part of a larger research focus aimed at developing methods to predict, evaluate, and ultimately suppress nepheline formation in HLW glasses. That larger research focus is centered on holistically understanding nepheline formation in HLW glass by exploring the fundamental thermal and chemical driving forces for nepheline crystallization with respect to realistic processing conditions. Through experimental work, the goal is to integrate nepheline crystallization potential in HLW glass with processing capability to ultimately optimize waste loading and throughput while maintaining an acceptable product with respect to durability. The results of this study indicated severe temperature gradients and prolonged temperature dwell times exist throughout different locations in the canister and that the time and temperatures that HLW glass is subjected to during processing is a function of pour rate. The simulations indicate that crystallization driving forces are not uniform throughout the glass volume in a DWPF (or DWPF-like) canister and illustrate the importance of considering overall kinetics (chemical and thermal driving forces) of nepheline formation when developing methods to predict and suppress its formation in HLW glasses. The intended path forward is to use the simulation data both as a driver for future experimental work and, as an investigative tool for evaluating the impact of experimental results. Simulation data will be used to develop laboratory experiments to more acutely evaluate nepheline formation in HLW glass by incorporating the simulated temperatures throughout the canister into the laboratory experiments. Concurrently, laboratory experiments will be performed to identify nepheline crystallization potential in HLW glass as a function of time and temperature, the results of which will be fed back into simulations to evaluate the potential impacts. Through an iterative process involving computer simulations and experimental results, the potential for nepheline crystallization in HLW glass can be predicted, evaluated, and suppressed to maximize waste loading and throughput of canisters.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

Computer Modeling and Analysis of Truck Generated Salt-Spray Transport Near Bridges

Bridge painting is very expensive. Over the lifetime of a bridge, painting to protect the steel from the elements can cost a large fraction of the original construction cost. In addition to monetary costs, maintenance workers face health risks if strict procedures are not in place to avoid exposure to hazardous dust when old paint is removed and the fumes of hazardous chemicals when new paint is applied. Use of weathering steel in bridge construction avoids the large cost of periodic painting and the hazards of paint removal and repainting because this type of steel is never painted. When exposed to weather, the initial corrosion of weathering steel forms a natural corrosion resistant layer that prevents further corrosion under a wide variety of conditions. Given the advantages of using weathering steel, the choice might appear to be obvious. However, the large potential savings in bridge maintenance costs in using weathering steel are not always realized because the protective patina layer fails to adhere when the steel is exposed to excessively salt-laden and moisture-laden environments. A multi-year study is underway by the FHWA to better quantify the conditions that lead to excessive corrosion in weathering steel bridges. This report documents work using computational fluid dynamics (CFD) analysis to study the conditions and mechanisms that lead from the salt spray thrown from truck tires to salt water droplets reaching bridge girders. Computer simulations use the advanced motion modeling capability called a “sliding mesh” in the CFD software to move one or more large trucks under bridges at 60 mph. The computations include multiphase spray droplet tracking of salt-laden water droplets coming off the tires.

Lottes, S. A.↗
DOE OSTI2017

Shear-induced aggregation or disaggregation in edible oils: Models, computer simulation, and USAXS measurements

The effects of shear upon the aggregation of solid objects formed from solid triacylglycerols (TAGs) immersed in liquid TAG oils were modeled using Dissipative Particle Dynamics (DPD) and the predictions compared to experimental data using Ultra-Small Angle X-ray Scattering (USAXS). The solid components were represented by spheres interacting via attractive van der Waals forces and short range repulsive forces. A velocity was applied to the liquid particles nearest to the boundary, and Lees-Edwards boundary conditions were used to transmit this motion to non-boundary layers via dissipative interactions. The shear was created through the dissipative forces acting between liquid particles. Translational diffusion was simulated, and the Stokes-Einstein equation was used to relate DPD length and time scales to SI units for comparison with USAXS results. The SI values depended on how large the spherical particles were (250 nm vs. 25 nm). Aggregation was studied by (a) computing the Structure Function and (b) quantifying the number of pairs of solid spheres formed. Solid aggregation was found to be enhanced by low shear rates. As the shear rate was increased, a transition shear region was manifested in which aggregation was inhibited and shear banding was observed. Aggregation was inhibited, and eventually eliminated, by further increases in the shear rate. The magnitude of the transition region shear, $\dot{γ}_t$, depended on the size of the solid particles, which was confirmed experimentally.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Full Scale 3D Computational Model of the Industrial -Scale Coal Fired Boiler Performance for Temperature Sensor Installation Guidance

Abstract Nearly 30% of the electricity is generated by using coal as the primary fuel in the US. One of the major concerns in coal-fired power plants is the failure of boiler tubes that leads to unscheduled maintenance and has a huge economical and societal impact. High temperature flue gas along with ash pass over the boiler tubes, which over time leads to tube failure. Therefore, developing temperature sensors for harsh environments and install them for temperature sensing and boiler tube lifetime prediction is an urgent need. On the side of sensor development, the location of the sensor installation is important for stable sensing performance and easy calibration. In this study, computational fluid dynamics and heat transfer modeling are adopted to establish a full-scale 3-dimensional model of a coal-fired boiler to investigate the flue gas temperature distribution within the boiler and identify the proper locations for sensor installation. We proposed three criteria to select the temperature sensor installation location: (1) select the boiler tube panel away from the sidewalls, (2) select the boiler tube section closer to the top wall of the boiler; and (3) select the boiler tube on the back of the boiler panel (not directly facing the flue gas flow). In these regions, the flue gas temperature is stable, providing an ideal environment for stable temperature sensing and calibration.

Gupta, Tanuj↗
DOE OSTI2024

Electromagnetic and two-photon transition form factors of the pseudoscalar mesons: An algebraic model computation

We compute electromagnetic and two-photon transition form factors of ground-state pseudoscalar mesons: π , K , η c , η b . To this end, we employ an algebraic model based upon the coupled formalism of Schwinger-Dyson and Bethe-Salpeter equations. Within this approach, the dressed quark propagator and the relevant Bethe-Salpeter amplitude encode the internal structure of the corresponding meson. Electromagnetic properties of the meson are probed via the quark-photon interaction. The algebraic model employed by us unifies the treatment of all ground-state pseudoscalar mesons. Its parameters are carefully fitted performing a global analysis of existing experimental data including the knowledge of the charge radii of the mesons studied. We then compute and predict electromagnetic and two-photon transition form factors for a wide range of probing photon momentum-squared which is of direct relevance to the experimental observations carried out thus far or planned at different hadron physics facilities such as the Thomas Jefferson National Accelerator Facility (JLab) and the forthcoming Electron-Ion Collider. We also present comparisons with other theoretical models and approaches and lattice quantum chromodynamics. Published by the American Physical Society 2024

Higuera-Angulo, I. M. (ORCID:0000000256008875)↗
DOE OSTI2019

Understanding Microstructural Evolution During Rapid Heat Treatment of Microalloyed Steels Through Computational Modeling, Advanced Physical Simulation, and Multiscale Characterization Techniques

An AISI 1045 steel modified with vanadium (V) and niobium (Nb) was studied to evaluate microstructural conditioning prior to and throughout a rapid heat treat process. In order to accomplish this, both computational and physical simulation techniques have been employed with the goal of assessing the microstructural evolution in a medium-carbon bar steel during the rapid austenitization and quenching procedures involved in an induction hardening process. The appropriate thermal profiles for induction hardening were obtained through finite element modeling using Flux 2D software. Physical simulations of the induction hardening process were carried out using a Gleeble{sup ®} 3500. Analysis of prior austenite grain size is complemented by observation of nanoscale carbonitride precipitation via transmission electron microscopy, scanning transmission electron microscopy, and high-energy synchrotron small-angle x-ray scattering. Through a combination of characterization techniques, this study presents a deeper understanding of nano- and microstructural changes occurring in a microalloyed steel during an induction hardening process.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Formulation and Validation of an Efficient Computational Model for a Dilute, Settling Suspension Undergoing Rotational Mixing

Designing processing equipment for the mixing of settling suspensions is a challenging problem. Achieving low-cost mixing is especially difficult for the application of slowly reacting suspended solids because the cost of impeller power consumption becomes quite high due to the long reaction times (batch mode) or due to large-volume reactors (continuous mode). Further, the usual scale-up metrics for mixing, e.g., constant tip speed and constant power per volume, do not apply well for mixing of suspensions. As an alternative, computational fluid dynamics (CFD) can be useful for analyzing mixing at multiple scales and determining appropriate mixer designs and operating parameters. We developed a mixture model to describe the hydrodynamics of a settling cellulose suspension. The suspension motion is represented as a single velocity field in a computationally efficient Eulerian framework. The solids are represented by a scalar volume-fraction field that undergoes transport due to particle diffusion, settling, fluid advection, and shear stress. A settling model and a viscosity model, both functions of volume fraction, were selected to fit experimental settling and viscosity data, respectively. Simulations were performed with the open-source Nek5000 CFD program, which is based on the high-order spectral-finite-element method. Simulations were performed for the cellulose suspension undergoing mixing in a laboratory-scale vane mixer. The settled-bed heights predicted by the simulations were in semi-quantitative agreement with experimental observations. Further, the simulation results were in quantitative agreement with experimentally obtained torque and mixing-rate data, including a characteristic torque bifurcation. In future work, we plan to couple this CFD model with a reaction-kinetics model for the enzymatic digestion of cellulose, allowing us to predict enzymatic digestion performance for various mixing intensities and novel reactor designs.

09 BIOMASS FUELS↗
DOE OSTI2015

Recent evolution of the offline computing model of the NOvA experiment

The NOvA experiment at Fermilab is a long-baseline neutrino experiment designed to study ν e appearance in a ν μ beam. Over the last few years there has been intense work to streamline the computing infrastructure in preparation for data, which started to flow in from the far detector in Fall 2013. Major accomplishments for this effort include migration to the use of off-site resources through the use of the Open Science Grid and upgrading the file-handling framework from simple disk storage to a tiered system using a comprehensive data management and delivery system to find and access files on either disk or tape storage. NOvA has already produced more than 6.5 million files and more than 1 PB of raw data and Monte Carlo simulation files which are managed under this model. In addition, the current system has demonstrated sustained rates of up to 1 TB/hour of file transfer by the data handling system. NOvA pioneered the use of new tools and this paved the way for their use by other Intensity Frontier experiments at Fermilab. Most importantly, the new framework places the experiment's infrastructure on a firm foundation, and is ready to produce the files needed for first physics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2011

Computer modelling of the reduction of rare earth dopants in barium aluminate

Long lasting phosphorescence in barium aluminates can be achieved by doping with rare earth ions in divalent charge states. The rare earth ions are initially in a trivalent charge state, but are reduced to a divalent charge state before being doped into the material. In this paper, the reduction of trivalent rare earth ions in the BaAl{sub 2}O{sub 4} lattice is studied by computer simulation, with the energetics of the whole reduction and doping process being modelled by two methods, one based on single ion doping and one which allows dopant concentrations to be taken into account. A range of different reduction schemes are considered and the most energetically favourable schemes identified. - Graphical abstract: The doping and subsequent reduction of a rare earth ion into the barium aluminate lattice. Highlights: > The doping of barium aluminate with rare earth ions reduced in a range of atmospheres has been modelled. > The overall solution energy for the doping process for each ion in each reducing atmosphere is calculated using two methods. > The lowest energy reduction process is predicted and compared with experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Free energy of RNA-counterion interactions in a tight-binding model computed by a discrete space mapping

The thermodynamic stability of a folded RNA is intricately tied to the counterions and the free energy of this interaction must be accounted for in any realistic RNA simulations. Extending a tight-binding model published previously, in this paper we investigate the fundamental structure of charges arising from the interaction between small functional RNA molecules and divalent ions such as Mg{sup 2+} that are especially conducive to stabilizing folded conformations. The characteristic nature of these charges is utilized to construct a discretely connected energy landscape that is then traversed via a novel application of a deterministic graph search technique. This search method can be incorporated into larger simulations of small RNA molecules and provides a fast and accurate way to calculate the free energy arising from the interactions between an RNA and divalent counterions. The utility of this algorithm is demonstrated within a fully atomistic Monte Carlo simulation of the P4-P6 domain of the Tetrahymena group I intron, in which it is shown that the counterion-mediated free energy conclusively directs folding into a compact structure.

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

Recent Advances on Computational Modeling of Supported Single-Atom and Cluster Catalysts: Characterization, Catalyst–Support Interaction, and Active Site Heterogeneity

To satisfy the need for catalyst materials with high activity, selectivity, and stability for energy conversion, material design and discovery guided by theoretical insights are a necessity. In the past decades, the rise in theoretical investigations into the properties of catalyst materials, reaction mechanisms, and catalyst design principles has shed light on the catalysis field. Quantitative structure–activity relationships have been developed through incorporating spectroscopic simulations, electronic structure calculations, and reaction mechanistic studies. Here, in this review, we report the state-of-the-art computational approaches to catalyst materials characterization for supported single-atom and cluster catalysts utilizing spectroscopic simulations, i.e., XANES simulation, and material properties investigation via electronic-structure calculations. Furthermore, approaches regarding reaction mechanisms, focusing on active site heterogeneity, are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A coarse-grained computational model of the nuclear pore complex predicts Phe-Gly nucleoporin dynamics

The phenylalanine-glycine–repeat nucleoporins (FG-Nups), which occupy the lumen of the nuclear pore complex (NPC), are critical for transport between the nucleus and cytosol. Although NPCs differ in composition across species, they are largely conserved in organization and function. Transport through the pore is on the millisecond timescale. Here, to explore the dynamics of nucleoporins on this timescale, we use coarse-grained computational simulations. These simulations generate predictions that can be experimentally tested to distinguish between proposed mechanisms of transport. Our model reflects the conserved structure of the NPC, in which FG-Nup filaments extend into the lumen and anchor along the interior of the channel. The lengths of the filaments in our model are based on the known characteristics of yeast FG-Nups. The FG-repeat sites also bind to each other, and we vary this association over several orders of magnitude and run 100-ms simulations for each value. The autocorrelation functions of the orientation of the simulated FG-Nups are compared with in vivo anisotropy data. We observe that FG-Nups reptate back and forth through the NPC at timescales commensurate with experimental measurements of the speed of cargo transport through the NPC. Our results are consistent with models of transport where FG-Nup filaments are free to move across the central channel of the NPC, possibly informing how cargo might transverse the NPC.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2010

Computational modeling of composite material fires.

Composite materials behave differently from conventional fuel sources and have the potential to smolder and burn for extended time periods. As the amount of composite materials on modern aircraft continues to increase, understanding the response of composites in fire environments becomes increasingly important. An effort is ongoing to enhance the capability to simulate composite material response in fires including the decomposition of the composite and the interaction with a fire. To adequately model composite material in a fire, two physical model development tasks are necessary; first, the decomposition model for the composite material and second, the interaction with a fire. A porous media approach for the decomposition model including a time dependent formulation with the effects of heat, mass, species, and momentum transfer of the porous solid and gas phase is being implemented in an engineering code, ARIA. ARIA is a Sandia National Laboratories multiphysics code including a range of capabilities such as incompressible Navier-Stokes equations, energy transport equations, species transport equations, non-Newtonian fluid rheology, linear elastic solid mechanics, and electro-statics. To simulate the fire, FUEGO, also a Sandia National Laboratories code, is coupled to ARIA. FUEGO represents the turbulent, buoyantly driven incompressible flow, heat transfer, mass transfer, and combustion. FUEGO and ARIA are uniquely able to solve this problem because they were designed using a common architecture (SIERRA) that enhances multiphysics coupling and both codes are capable of massively parallel calculations, enhancing performance. The decomposition reaction model is developed from small scale experimental data including thermogravimetric analysis (TGA) and Differential Scanning Calorimetry (DSC) in both nitrogen and air for a range of heating rates and from available data in the literature. The response of the composite material subject to a radiant heat flux boundary condition is examined to study the propagation of decomposition fronts of the epoxy and carbon fiber and their dependence on the ambient conditions such as oxygen concentration, surface flow velocity, and radiant heat flux. In addition to the computational effort, small scaled experimental efforts to attain adequate data used to validate model predictions is ongoing. The goal of this paper is to demonstrate the progress of the capability for a typical composite material and emphasize the path forward.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Computer Modeling of Daylight-Integrated Photocontrol of Electric Lighting Systems

This article presents a variety of different approaches to both model and assess the performance of daylight-integrated electric lighting control systems. In these systems, the output of a controlled lighting zone is based on a light sensor reading and a calibrated control algorithm. Computer simulations can consider the simulated illuminance data generated from both the electric lighting system and a daylight delivery system whose performance is addressed using typical meteorological year (TMY) weather data. Photosensor signals and the operation of a control system’s dimming algorithms are also included. Methods and metrics for evaluating simulated performance for the purpose of making informed design decisions that lead to the best possible installed system performance are presented.

Mistrick, Richard↗