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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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A localized artificial diffusivity method to simulate compressible multiphase flows using the stiffened gas equation of state: A localized artificial diffusivity method to simulate compressible multiphase flows using the stiffened gas equation of state
The development of numerical approaches to perform direct numerical simulations of compressible multiphase flows has been an active field of research for several years. Proper treatment of fluid interfaces is crucial as important physics occur in this infinitesimally small region. Furthermore, the compressibility of the fluid requires proper treatment of discontinuities. Artificial diffusivity is among a number of methods widely used for compressible flows. This study develops a general form of consistent artificial diffusion fluxes and extends the localized artificial diffusivity method for high-order central schemes to solve multiphase flows with an interface-capturing method. These fluxes ensure an oscillation-free interface for pressure, velocity, and temperature without employing a sharpening technique. Moreover, the high-order representation of all scales in the flow helps capture the wide range of instabilities inherent in these flows. The goal is to develop an approach capable of performing high-fidelity simulations supported by physics-driven validation. lastly, this is achieved by solving the five-equation model with the stiffened-gas equation of state using the proposed method for multicomponent and multiphase flows on a variety of 1D and 2D problems.
DFTpy : An efficient and object-oriented platform for orbital-free DFT simulations
Not provided.
FAST.Farm Development and Validation of Structural Load Prediction Against Large Eddy Simulations
FAST.Farm is a mid-fidelity engineering tool developed by the National Renewable Energy Laboratory targeted at accurately and efficiently predicting wind turbine power production and structural loading in wind farm settings, including wake interactions between turbines. FAST.Farm is based on several principles of the dynamic wake meandering (DWM) model, but also addresses limitations of previous DWM implementations. Previous FAST.Farm studies have shown the similarities and differences between FAST.Farm and large eddy simulations for rigid turbine cases. The objective of this work is to quantify the ability of FAST.Farm to accurately predict turbine structural response in a small wind farm. This is done by comparing FAST.Farm structural response to SOWFA-OpenFAST results for three laterally-aligned turbines. The purpose of this study is to characterize the similarities and differences between FAST.Farm and a higher fidelity model for predicting turbine structural response in a wind farm for differing atmospheric inflows. Strong statistical agreement was found between FAST.Farm and SOWFA-OpenFAST structural response for the non-waked upstream turbine, and good agreement was found for the downstream turbines for most structural quantities. Higher differences were seen for downstream turbines with low ambient turbulence intensity or yawed turbines, suggesting areas for FAST.Farm wake dynamics modeling improvements. For all cases and turbines, small statistical differences were seen between blade deflections and bending moments, with larger differences for tower-top and tower-base bending moments. Overall, the results establish confidence for applying FAST.Farm to wind farm power and loads analyses and identify areas where further model validations and model improvements should be targeted.
Simulation Analysis of the Cellulase Cel7A Carbohydrate Binding Module on the Surface of the Cellulose I..beta..
Abstract not provided
Development of a Low-Level 39Ar Calibration Standard – Analysis by Absolute Gas Counting Measurements Augmented with Simulation
This paper describes the generation of 39Ar, via reactor irritation of potassium carbonate, followed by quantitative analysis (length-compensated proportional counting) to yield calibration standards that are approximately 50 and 3 times atmospheric background levels. Measurements were performed in Pacific Northwest National Laboratory’s shallow underground counting laboratory studying the effect of gas density on beta-transport; these results are compared with simulation. The total expanded uncertainty of the specific activity for the ~50x 39Ar in P10 standard is 3.6% (k=2).
Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF)
Reactive potentials are increasingly used to study the properties of glasses and glass water reactions in a reactive molecular dynamics (MD) framework. In this study, we have simulated a ternary sodium aluminosilicate glass and investigated the initial stages of the glass surface-water reactions at 300 K using reactive force field (ReaxFF). On comparison of the simulated glass structures generated using ReaxFF and classical Buckingham potentials, our results show that the atomic density profiles calculated for the surface glass structures indicate a bond-angle distribution dependency. The atomic density profiles also show higher concentrations of non-bridging oxygens (NBOs) and sodium ions at the glass surface. Additionally, we present our results of formation of silanol species and the diffusion of water molecules at the glass surface using ReaxFF.
Evaluation of a multi-scale WRF-CAM5 simulation during the 2010 East Asian Summer Monsoon
The Weather Research and Forecasting model with Chemistry (WRF-Chem) with the physics package of the Community Atmosphere Model Version 5 (CAM5) has been applied at multiple scales over Eastern China (EC) and the Yangtze River Delta (YRD) to evaluate how increased horizontal resolution with physics designed for a coarser resolution climate model impacts aerosols and clouds, and the resulting precipitation characteristics and performance during the 2010 East Asian Summer Monsoon (EASM). Despite large underpredictions in surface aerosol concentrations and aerosol optical depth, there is good spatial agreement with surface observations of chemical predictions, and increasing spatial resolution tends to improve performance. Model bias and normalized root mean square values for precipitation predictions are relatively small, but there are significant differences when comparing modeled and observed probability density functions for precipitation in EC and YRD. Increasing model horizontal resolution tends to reduce model bias and error for precipitation predictions. The surface and column aerosol loading is maximized between about 32N and 42N in early to mid-May during the 2010 EASM, and then shifts north while decreasing in magnitude during July and August. Changing model resolution moderately changes the spatiotemporal relationships between aerosols, cloud properties, and precipitation during the EASM, thus demonstrating the importance of model grid resolution in simulating EASM circulation and rainfall patterns over EC and the YRD. Results from this work demonstrate the capability and limitations in the aerosol, cloud, and precipitation representation of WRF-CAM5 for regional-scale applications down to relatively fine horizontal resolutions. Further WRF-CAM5 model development and application in this area is needed.
Three-dimensional simulation of rivulet and film flows over an inclined plate: Effects of solvent properties and contact angle
This is the paper we drafted based on CCSI Task 3 work on wetted area prediction with volume of fluids method.
Calibration of drag models for mesoscale simulation of gas–liquid flow through packed beds
Not Available
Ab initio molecular dynamics simulation of Nd3+ incorporation in calcite
Trivalent rare-earth elements (REEs) readily incorporate in Ca-bearing minerals such as calcite (CaCO3), a phenomenon with important implications for the use of REEs as biogeochemical tracers as well as for environmental remediation. Despite substantial efforts, determining the incorporation modes of trivalent REEs in calcite has remained challenging due to their presence in multiple coordination environments. This is particularly problematic for the interpretation of extended X-ray absorption fine structure (EXAFS) spectroscopy. In this work, ab initio molecular dynamics (AIMD) simulations of Nd3+ incorporated in calcite were performed to resolve its incorporation modes. Nd3+ and Ca2+ have very similar ionic radii but the additional positive charge requires a charge compensation scheme (CCS). Five CCSs were considered in AIMD simulations, and the resulting atomic trajectories were then used to compute EXAFS spectra for direct fitting to a published experimental spectrum. The results of the fits indicated that Nd3+ incorporates at the Ca2+ site in calcite in a mixture of six- and seven-fold coordination environments and through three main incorporation modes: associated with a protonated nearest-neighbor Ca2+ vacancy, incorporated as NdOH2+, and charge compensated by a remote species (on the spatial scale probed by EXAFS). The incorporation of Nd3+ in calcite via multiple modes was consistent with previous work, but the AIMD-EXAFS approach allowed for resolving the nature, proportion, and structure of the different coordination environments.
Three-dimensional phase-field simulations of intragranular gas bubble evolution in irradiated U-Mo fuel
Not Available
Effects of electron-phonon coupling and electronic thermal conductivity in high energy molecular dynamics simulations of irradiation cascades in nickel
The two-temperature model has been applied to investigate the effects of the electronic subsystem on 150 keV Ni ion cascades in nickel using molecular dynamics simulation. We explore the effects of the magnitude of the electron-phonon coupling and the electronic thermal conductivity on defect production and cluster formation. It has been found that stronger electron-phonon coupling allows larger and more rapid energy feedback to the atomic subsystem, leading to reduction of number of point defects and suppression of the formation of larger defect clusters. It was observed that larger electronic thermal conductivity results in slightly increased number of point defects and larger size vacancy clusters. The latter takes place because of suppression of point defects recombination in faster cooling areas of initial damage.
Massively parallel simulations of relativistic fluid dynamics on graphics processing units with CUDA
Not provided.
OpenEdge: A collaborative, open-source, multi-purpose direct simulation Monte Carlo for plasma simulation in magnetic fusion environments
OpenEdge is a collaborative, open-source, object-oriented Direct Simulation Monte Carlo (DSMC) code, designed specifically for plasma simulations in magnetic fusion environments. Here, the code features include advanced structures, robust capabilities, and an effective parallelization strategy, all of which significantly enhance performance. It includes specialized modules for managing complex particle interactions, including collisions, ionization/recombination, and reflection/sputtering. Benchmarks and performance analyses have confirmed its efficiency and scalability. Versatile and adaptable, OpenEdge is applied across a broad spectrum of plasma-material interaction studies and charged particle transport in various fusion research settings.