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DOE OSTI2016

Surface waves affect frontogenesis

Here, this paper provides a detailed analysis of momentum, angular momentum, vorticity, and energy budgets of a submesoscale front undergoing frontogenesis driven by an upper–ocean, submesoscale eddy field in a Large Eddy Simulation (LES). The LES solves the wave–averaged, or Craik–Leibovich, equations in order to account for the Stokes forces that result from interactions between nonbreaking surface waves and currents, and resolves both submesoscale eddies and boundary layer turbulence down to 4.9 m × 4.9 m × 1.25 m grid scales. It is found that submesoscale frontogenesis differs from traditional frontogenesis theory due to four effects: Stokes forces, momentum and kinetic energy transfer from submesoscale eddies to frontal secondary circulations, resolved turbulent stresses, and unbalanced torque. In the energy, momentum, angular momentum, and vorticity budgets for the frontal overturning circulation, the Stokes shear force is a leading–order contributor, typically either the second or third largest source of frontal overturning. These effects violate hydrostatic and thermal wind balances during submesoscale frontogenesis. The effect of the Stokes shear force becomes stronger with increasing alignment of the front and Stokes shear and with a nondimensional scaling. The Stokes shear force and momentum transfer from submesoscale eddies significantly energize the frontal secondary circulation along with the buoyancy.

58 GEOSCIENCES↗

NASA NTRS1988

Optimum design of geodesically stiffened composite plates

With the goal of tailorability in mind, the in-plane stiffness characteristics of a particular grid stiffened plate configuration under axial and shear loads have been studied. The contribution of the skin to the stiffener network and the resultant skin/rib interaction is analyzed. For the given plate geometry and loads, it is shown that an optimum configuration does exist. To achieve optimally designed practical plate configurations, buckling constraints need to be included in the design. Due to the complex geometry and loading of the plates, a simplified local buckling analysis of isolated stiffeners and triangular skin elements between the stiffeners is considered. Development of a stiffener buckling analysis represent stiffeners as shear deformable plate elements is presented.

Guerdal, Zafer↗

NASA NTRS2000

A Spacebased Ocean Surface Exchange Data Analysis System

Emerging technologies have provided unprecedented opportunities to transform information into knowledge and disseminate them in a much faster, cheaper, and userfriendly mode. We have set up a system to produce and disseminate high level (gridded) ocean surface wind data from the NASA Scatterometer and European Remote Sensing missions. The data system is being expanded to produce real-time gridded ocean surface winds from an improved sensor SeaWinds on the Quikscat Mission. The wind field will be combined with hydrologic parameters from the Tropical Rain Measuring Mission to monitor evolving weather systems and natural hazard in real time. It will form the basis for spacebased Ocean Surface Exchange Data Analysis System (SOSEDAS) which will include the production of ocean surface momentum, heat, and water fluxes needed for interdisciplinary studies of ocean-atmosphere interaction. Various commercial or non-commercial software tools have been compared and selected in terms of their ability in database management, remote data accessing, graphical interface, data quality, storage needs and transfer speed, etc. Issues regarding system security and user authentication, distributed data archiving and accessing, strategy to compress large-volume geophysical and satellite data/image. and increasing transferring speed are being addressed. A simple and easy way to access information and derive knowledge from spacebased data of multiple missions is being provided. The evolving 'knowledge system' will provide relevant infrastructure to address Earth System Science, make inroads in educating an informed populace, and illuminate decision and policy making.

Tang, Wenqing↗

DOE OSTI2015

Strategy and gaps for modeling, simulation, and control of hybrid systems

The purpose of this report is to establish a strategy for modeling and simulation of candidate hybrid energy systems. Modeling and simulation is necessary to design, evaluate, and optimize the system technical and economic performance. Accordingly, this report first establishes the simulation requirements to analysis candidate hybrid systems. Simulation fidelity levels are established based on the temporal scale, real and synthetic data availability or needs, solution accuracy, and output parameters needed to evaluate case-specific figures of merit. Accordingly, the associated computational and co-simulation resources needed are established; including physical models when needed, code assembly and integrated solutions platforms, mathematical solvers, and data processing. This report first attempts to describe the figures of merit, systems requirements, and constraints that are necessary and sufficient to characterize the grid and hybrid systems behavior and market interactions. Loss of Load Probability (LOLP) and effective cost of Effective Cost of Energy (ECE), as opposed to the standard Levelized Cost of Electricty (LCOE), are introduced as technical and economical indices for integrated energy system evaluations. Financial assessment methods are subsequently introduced for evaluation of non-traditional, hybrid energy systems. Algorithms for coupled and iterative evaluation of the technical and economic performance are subsequently discussed. This report further defines modeling objectives, computational tools, solution approaches, and real-time data collection and processing (in some cases using real test units) that will be required to model, co-simulate, and optimize; (a) an energy system components (e.g., power generation unit, chemical process, electricity management unit), (b) system domains (e.g., thermal, electrical or chemical energy generation, conversion, and transport), and (c) systems control modules. Co-simulation of complex, tightly coupled, dynamic energy systems requires multiple simulation tools, potentially developed in several programming languages and resolved on separate time scales. Whereas further investigation and development of hybrid concepts will provide a more complete understanding of the joint computational and physical modeling needs, this report highlights areas in which co-simulation capabilities are warranted. The current development status, quality assurance, availability and maintainability of simulation tools that are currently available for hybrid systems modeling is presented. Existing gaps in the modeling and simulation toolsets and development needs are subsequently discussed. This effort will feed into a broader Roadmap activity for designing, developing, and demonstrating hybrid energy systems.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Evaluating the impact of wildfire smoke on solar photovoltaic production

There are growing needs to understand how extreme weather events impact the electrical grid. Renewable energy sources such as solar photovoltaics are expanding in use to help sustainably meet electricity demands. Wildfires and, notably, the widespread smoke resulting from them, are one such extreme event that can impair the performance of solar photovoltaics. However, isolating the impact that smoke has on photovoltaic energy production, separate from ambient conditions, can be difficult. In this work, we seek to understand and quantify the impacts of wildfire smoke on solar photovoltaic production within the Western United States. Our analysis focuses on the construction of a random forest regression model to predict overall solar photovoltaic production. The model is used to separate and quantify the impacts of wildfire smoke in particular. To do so, we fuse historical weather, solar photovoltaic energy production, and PM2.5 particulate matter (primary smoke pollutant) data to train and test our model. The additional weather data allows us to capture interactions between wildfire smoke and other ambient conditions, as well as to create a more powerful predictive model capable of better quantifying the impacts of wildfire smoke on its own. We find that solar PV energy production decreases 8.3% on average during high smoke days at PV sites as compared to similar conditions without smoke present. Finally, this work allows us to improve our understanding of the potential impact on photovoltaic-based energy production estimates due to wildfire events and can help inform grid and operational planning as solar photovoltaic penetration levels continue to grow.

14 SOLAR ENERGY↗

DOE OSTI2020

URBANopt: An Open-Source Software Development Kit for Community and Urban District Energy Modeling: Preprint

Urban building modeling tools are developing rapidly; these tools use emerging simulation workflows for specific urban environmental design tasks, such as assessing the impacts of energy efficiency technologies at a district scale. However, with the emergence of new environmental design tasks, addressing all possible use cases and tasks is challenging and cannot be covered by a single tool. Urban-scale analysis at this level of complexity often requires linking multiple emerging tools, rather than using a single tool, to adequately evaluate a variety of possible fields in urban environmental design. To achieve this, flexible platforms are needed to support multiple input formats (e.g., geometric and non-geometric building properties), enabling the mapping of such inputs to underlying simulation engines. This paper provides an overview of the open-source URBANopt Software Development Kit (SDK) for modeling high-performance buildings and energy systems at a district scale. URBANopt's flexible SDK is composed of several modules that can be customized to integrate with other tools and generate new workflows to perform urban environmental design tasks, such as capturing interactions between individual buildings, district energy systems, distributed energy resources, and the electric distribution grid. We describe the functionality of the core SDK modules in URBANopt (called Core Gem, GeoJSON Gem, and Scenario Gem) and discuss the flexibility of these modules as a means of integration with a variety of tools. We also document and demonstrate technical details of writing and combining new modules to create customized workflows. Finally, we present a case study that uses the URBANopt SDK to model a hypothetical mixed-use urban project and simulate various scenarios to meet district energy performance goals.

buildings↗

DOE OSTI2016

Fully coupled hydro-mechanical numerical manifold modeling of porous rock with dominant fractures

Coupled hydro-mechanical (HM) processes are significant in geological engineering such as oil and gas extraction, geothermal energy, nuclear waste disposal and for the safety assessment of dam foundations and rock slopes, where the geological media usually consist of fractured rock masses. We developed a model for the analysis of coupled hydro-mechanical processes in porous rock containing dominant fractures, by using the numerical manifold method (NMM). In the current model, the fractures are regarded as different material domains from surrounding rock, i.e., finite-thickness fracture zones as porous media. Compared with the rock matrix, these fractured porous media are characterized with nonlinear behavior of hydraulic and mechanical properties, involving not only direct (poroelastic) coupling but also indirect (property change) coupling. By combining the potential energy associated with mechanical responses, fluid flow and solid–fluid interactions, a new formulation for direct HM coupling in porous media is established. For indirect coupling associated with fracture opening/closure, we developed a new approach implicitly considering the nonlinear properties by directly assembling the corresponding strain energy. Compared with traditional methods with approximation of the nonlinear constitutive equations, this new formulation achieves a more accurate representation of the nonlinear behavior. We implemented the new model for coupled HM analysis in NMM, which has fixed mathematical grid and accurate integration, and developed a new computer code. We tested the code for direct coupling on two classical poroelastic problems with coarse mesh and compared the results with the analytical solutions, achieving excellent agreement, respectively. We tested for indirect coupling on models with a single dominant fracture and obtained reasonable results. The current poroelastic NNM model with a continuous finite-thickness fracture zone will be further developed considering thin fractures in a discontinuous approach for a comprehensive model for HM analysis in fractured porous rock masses.

58 GEOSCIENCES↗

DOE OSTI2019

Risk Assessment at the Edge: Applying NERC CIP to Aggregated Grid-Edge Resources

Distributed energy resources (DERs) promise to deliver benefits for both utilities and consumers by dynamically interoperating utility systems with customer-owned grid-edge technologies. These small energy-consuming devices are increasingly being aggregated for participation in grid markets, planning and operations. A cyber attack penetrating the control system of aggregated DERs could negatively impact the operation of the grid. In the worst case, the power grid could be severely damaged and physical safety compromised. In this paper we analyze cybersecurity risks associated with the aggregation of DERs and develop an approach to mitigating that risk. The approaches to both cyber risk analysis and mitigation were developed during a recent research project that serves as an example of how the approaches could be applied. However, both the risk analysis and mitigation are applicable to the broader domain of all DERs. An important conclusion is that the successful cyber compromise of aggregated DERs could have a significant impact on the bulk power system. This is the case even if each individual DER falls below the threshold of compliance with bulk-grid cybersecurity standards. For this reason, we specifically investigate how National Electricity Reliability Corporation's Critical Infrastructure Protection requirements could flow down to interactions between DER aggregators and the DERs themselves in order to protect the grid from these bulk-scale cyber attack impacts.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1991

Two and three-dimensional shock-shock interactions on the blunt leading edges of the hypersonic inlets

The effect of shock impingement on the blunt leading edges of the top and sidewall compression type inlet of a scramjet engine is studied numerically. The impinging shock is caused by the vehicle forebody. The interaction of this forebody shock with the inlet leading edge shock results in a very complex flowfield containing local regions of high pressure and intense heating. This complex flowfield in calculated by solving the Navier-Stokes equations using a finite volume flux splitting technique due to van Leer. To resolve the finer details of the flow structure as well as to predict the surface heat transfer accurately, adaptive grid technique is used in the analysis. Results of the present numerical study are compared with available experimental results.

Singh, D. J.↗

NASA NTRS2002

Multi-Zone Liquid Thrust Chamber Performance Code with Domain Decomposition for Parallel Processing

Computational Fluid Dynamics (CFD) has considerably evolved in the last decade. There are many computer programs that can perform computations on viscous internal or external flows with chemical reactions. CFD has become a commonly used tool in the design and analysis of gas turbines, ramjet combustors, turbo-machinery, inlet ducts, rocket engines, jet interaction, missile, and ramjet nozzles. One of the problems of interest to NASA has always been the performance prediction for rocket and air-breathing engines. Due to the complexity of flow in these engines it is necessary to resolve the flowfield into a fine mesh to capture quantities like turbulence and heat transfer. However, calculation on a high-resolution grid is associated with a prohibitively increasing computational time that can downgrade the value of the CFD for practical engineering calculations. The Liquid Thrust Chamber Performance (LTCP) code was developed for NASA/MSFC (Marshall Space Flight Center) to perform liquid rocket engine performance calculations. This code is a 2D/axisymmetric full Navier-Stokes (NS) solver with fully coupled finite rate chemistry and Eulerian treatment of liquid fuel and/or oxidizer droplets. One of the advantages of this code has been the resemblance of its input file to the JANNAF (Joint Army Navy NASA Air Force Interagency Propulsion Committee) standard TDK code, and its automatic grid generation for JANNAF defined combustion chamber wall geometry. These options minimize the learning effort for TDK users, and make the code a good candidate for performing engineering calculations. Although the LTCP code was developed for liquid rocket engines, it is a general-purpose code and has been used for solving many engineering problems. However, the single zone formulation of the LTCP has limited the code to be applicable to problems with complex geometry. Furthermore, the computational time becomes prohibitively large for high-resolution problems with chemistry, two-equation turbulence model, and two-phase flow. To overcome these limitations, the LTCP code is rewritten to include the multi-zone capability with domain decomposition that makes it suitable for parallel processing, i.e., enabling the code to run every zone or sub-domain on a separate processor. This can reduce the run time by a factor of 6 to 8, depending on the problem.

Homayun K. Navaz↗

DOE OSTI2023

CASTLE: Conflict Analysis Strategy Testing Laboratory Environment v.1.0.0

SAND2024-01743O The Conflict Analysis Strategy Testing Laboratory Environment (CASTLE) is a software framework that enables and simplifies building a novel, turn-based strategy game in which it can define its own rules, maps, pieces, and interactions. The software is for novice to experienced programmers with some knowledge of Unity3D, a tool used in game production. CASTLE includes a library of common game mechanics used for strategic wargames and traditional board games, such as cards, tokens, dice, and grid maps. It follows design principles popularized by the video game industry and uses singletons for managing portions of the code. CASTLE builds on Unity's component-based design and can respond to engine events during execution. Among the numerous user-friendly features: Build games quickly and cost-effectively Network in real-time and apply data to new games developed on the framework Host multiple participants online Connect rule- or machine learning-based agents to a CASTLE game to serve as opponents or to simulate games Collect data collection from players and in-game behaviors Create a survey to gather demographics or opinions from players Store data locally or save it to an external database through Representational State Transfer (REST) functions CASTLE, which was prototyped using Microsoft Azure, is also designed for easily distributing online games using popular cloud services. The multiplayer functionality includes an agent interface, allowing developers to construct AI players that can substitute for humans in any of the games. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Fabian, Nathan↗

DOE OSTI2022

Integrated Optimization and Control of a Hybrid Gas Turbine/sCO 2 Power System

During phase-I, the project team led by Echogen Power Systems (EPS) had two primary objectives based on investigating the application of gas turbines with supercritical carbon dioxide (sCO 2 ) power cycles. The first objective was to improve the overall efficiency and performance of a hybrid gas turbine/sCO 2 power system through a joint optimization of the two subsystems (gas turbine and sCO 2 power cycle) using non-linear optimization techniques that simultaneously evaluate thermal performance of the combined cycle. The hybrid power system included several points of interaction, including (but not limited to) gas turbine exhaust, fuel heating, inlet chilling and turbine cooling. The second objective was to establish a baseline transient response model of the hybrid power system and a notional microgrid and begin steps to integrate the control systems of the three major elements (gas turbine, sCO 2 cycle and grid controller). The project team established a baseline performance for a combined cycle power plant using a production gas turbine and scaled sCO 2 power cycle only utilizing exhaust heat recovery. Echogen’s non-linear techno-economic optimization code was extended by adding gas turbine component models derived from a in-house developed gas turbine design code. With the two cycles coupled by the gas turbine exhaust, design parameters of both cycles were allowed to vary simultaneously to determine performance opportunity versus isolated designs. Returning to the baseline gas turbine/sCO 2 power cycle transient models: Echogen had in-house developed sCO 2 cycle transient model in GT-Suite system simulation software, and had partnered with Siemens Finspång for gas turbine transient model, and Siemens PTI group to provide micro-grid load profile as well as hybrid power cycle generated load (power and frequency) analysis. The transient model for the SGT-750 Siemens gas turbine was a “black-box” functional mock-up interface (FMI) model developed by Siemens Industrial Turbomachinery in Finspång, Sweden. The SGT-750 is a twin-shaft gas turbine that produces 40 MW electricity with an efficiency of about 40% at ISO conditions. At 100% gas turbine throttle (load), the SGT-750 has average exhaust conditions of 114.6 kg/s and 469.8°C. The transient model for sCO 2 power cycle was developed by Echogen in GT-SUITE 1D system simulation software platform. The basic CO 2 flow circuit has single-shaft turbomachinery with net 11.5 MW electrical power output at design conditions. The power turbine has a double-ended shaft with one end connected to synchronous generator through a fixed-ratio gearbox. The other end of power turbine is connected to the compressor through a continuously variable transmission. The major components of the sCO 2 power cycle modeled include air cooled condenser/cooler, CO 2 compressor, recuperator, two waste heat exchanger coils, power turbine, continuous variable transmission, gearbox and generator. Integration of SGT-750 transient model and sCO 2 power cycle transient model was done in Matlab Simulink. In the integrated model, the gas turbine and sCO 2 power cycle interacted at two points, first one being the gas turbine exhaust gas flow rate and temperature, which were inputs to sCO 2 power cycle model. The second point was the distribution of micro-grid load demand signal between the SGT-750 generator and sCO 2 cycle generator. For a given combined-cycle load demand, the gas turbine load demand was equal to the total demand minus the sCO 2 cycle power generated. In the present study the integrated model was simulated for two cases of grid load demand: (i) for a step change, both positive-step and negative-step, in grid load demand (ii) for a micro-grid load demand curve provided by Siemens PTI group. Finally, the time series plots representing load demand versus integrated system response were presented including the sCO 2 power cycle control system performance plots. The actual generated power and frequency of both the generators, gas turbine and sCO 2 power cycle, was supplied to Siemens PTI group for dynamic grid assessment, results of which are provided in appendices.

03 NATURAL GAS↗

DOE OSTI2015

Collaborative project. Ocean-atmosphere interaction from meso- to planetary-scale. Mechanics, parameterization, and variability

Most climate models are currently run with grid spacings of around 100km, which, with today’s computing power, allows for long (up to 1000 year) simulations, or ensembles of simulations to explore climate change and variability. However this grid spacing does not resolve important components of the weather/climate system such as atmospheric fronts and mesoscale systems, and ocean boundary currents and eddies. The overall aim of this project has been to look at the effect of these small-scale features on the weather/climate system using a suite of high and low resolution climate models, idealized models and observations. High-resolution global coupled integrations using CAM/CESM were carried out at NCAR by the lead PI. At TAMU, we have complemented the work at NCAR by analyzing datasets from the high-resolution (28km) CESM integrations (Small et al., 2014) as well as very high resolution (9km, 3km) runs using a coupled regional climate (CRCM) carried out locally. The main tasks carried out were: 1. Analysis of surface wind in observations and high-resolution CAM/CCSM simulations 2. Development of a feature-tracking algorithm for studying midlatitude air-sea interaction by following oceanic mesoscale eddies and creating composites of the atmospheric response overlying the eddies. 3. Applying the Lagrangian analysis technique in the Gulf Stream region to compare data from observational reanalyses, global CESM coupled simulations, 9km regional coupled simulations and 3km convection-resolving regional coupled simulations. Our main findings are that oceanic mesoscale eddies influence not just the atmospheric boundary layer above them, but also the lower portions of the free troposphere above the boundary layer. Such a vertical response could have implications for a remote influence of Gulf Stream oceanic eddies on North Atlantic weather patterns through modulation of the storm track, similar to what has been noted in the North Pacific. The coarse resolution observational reanalyses perhaps underestimate the atmospheric response, but the 28km global model resolution appears to be adequate to capture some, but not all, aspects of the boundary response. The higher resolution regional models show a stronger response in certain fields such as the latent heat flux.

58 GEOSCIENCES↗

DOE OSTI2022

Thermal modeling of three lakes within the continuous permafrost zone in Alaska using the LAKE 2.0 model

Abstract. Lakes in the Arctic are important reservoirs of heat with much lower albedo in summer and greater absorption of solar radiation than surrounding tundra vegetation. In the winter, lakes that do not freeze to their bed have a mean annual bed temperature >0 ∘C in an otherwise frozen landscape. Under climate warming scenarios, we expect Arctic lakes to accelerate thawing of underlying permafrost due to warming water temperatures in the summer and winter. Previous studies of Arctic lakes have focused on ice cover and thickness, the ice decay process, catchment hydrology, lake water balance, and eddy covariance measurements, but little work has been done in the Arctic to model lake heat balance. We applied the LAKE 2.0 model to simulate water temperatures in three Arctic lakes in northern Alaska over several years and tested the sensitivity of the model to several perturbations of input meteorological variables (precipitation, shortwave radiation, and air temperature) and several model parameters (water vertical resolution, sediment vertical resolution, depth of soil column, and temporal resolution). The LAKE 2.0 model is a one-dimensional model that explicitly solves vertical profiles of water state variables on a grid. We used a combination of meteorological data from local and remote weather stations, as well as data derived from remote sensing, to drive the model. We validated modeled water temperatures with data of observed lake water temperatures at several depths over several years for each lake. Our validation of the LAKE 2.0 model is a necessary step toward modeling changes in Arctic lake ice regimes, lake heat balance, and thermal interactions with permafrost. The sensitivity analysis shows us that lake water temperature is not highly sensitive to small changes in air temperature or precipitation, while changes in shortwave radiation and large changes in precipitation produced larger effects. Snow depth and lake ice strongly affect water temperatures during the frozen season, which dominates the annual thermal regime of Arctic lakes. These findings suggest that reductions in lake ice thickness and duration could lead to more heat storage by lakes and enhanced permafrost degradation.

Clark, Jason A. (ORCID:0000000248105261)↗

NASA NTRS1994

Analysis of subgrid models using direct and large-eddy simulations of isotropic turbulence

Direct and large eddy simulations of forced and decaying isotropic turbulence have been performed using a pseudospectral and a finite-difference code. Subgrid models that include a one-equation subgrid kinetic energy model with and without a stochastic backscatter forcing term and a new scale similarity model have been analyzed in both Fourier space and physical space. The Fourier space analysis showed that the energy transfer across the cutoff wavenumber k(sub c) is dominated by local interaction. The correlation between the exact and the modeled (by a spectral eddy viscosity) nonlinear terms and the subgrid energy transfer in physical space was found to be quite low. In physical space, a similar correlation analysis was carried out using top hat filtering. Results show that the subgrid stress and the energy flux predicted by the subgrid models correlates very well with the exact data. The scale similarity model showed very high correlation for reasonable grid resolution. However, with decrease in grid resolution, the scale similarity model became more uncorrelated, when compared to the kinetic energy subgrid model. The subgrid models were then used for large-eddy simulations for a range of Reynolds number. It was determined that the dissipation was modeled poorly and that the correlation with the exact results was quite low for all the models. In general, for coarse grid resolution, the scale similarity model consistently showed very low correlation while the kinetic energy model showed a relatively higher correlation. These results suggest that to use the scale similarity model relatively fine grid resolution may be required, whereas, the kinetic energy model could be used even in coarse grid.

Menon, S.↗

NASA NTRS1994

Development and Applications of 3D Cartesian CFD Technology

The urgent need for dramatic reductions in aircraft design cycle time is focusing scrutiny upon all aspects of computational fluid dynamics (CFD). These reductions will most likely come not from increased reliance upon user-interactive (and therefore time-expensive) methods, but instead from methods that can be fully automated and incorporated into 'black box' solutions. In comparison with tetrahedral methods, three-dimensional Cartesian grid approaches are in relative infancy, but initial experiences with automated Cartesian techniques are quite promising. Our research is targeted at furthering the development of Cartesian methods so that they can become key elements of a completely automatic grid generation/flow solution procedure applicable to the Euler analysis of complex aircraft geometries.

Melton, John E.↗

NASA NTRS2007

Impact of MODIS High-Resolution Sea-Surface Temperatures on WRF Forecasts at NWS Miami, FL

Over the past few years,studies at the Short-term Prediction Research and Transition (SPoRT) Center have suggested that the use of Moderate Resolution Imaging Spectroradiometer (MODIS) composite sea-surface temperature (SST) products in regional weather forecast models can have a significant positive impact on short-term numerical weather prediction in coastal regions. The recent paper by LaCasse et al. (2007, Monthly Weather Review) highlights lower atmospheric differences in regional numerical simulations over the Florida offshore waters using 2-km SST composites derived from the MODIS instrument aboard the polar-orbiting Aqua and Terra Earth Observing System satellites. To help quantify the value of this impact on NWS Weather Forecast Offices (WFOs), the SPoRT Center and the NWS WFO at Miami, FL (MIA) are collaborating on a project to investigate the impact of using the high-resolution MODIS SST fields within the Weather Research and Forecasting (WRF) prediction system. The scientific hypothesis being tested is: More accurate specification of the lower-boundary forcing within WRF will result in improved land/sea fluxes and hence, more accurate evolution of coastal mesoscale circulations and the associated sensible weather elements. The NWS MIA is currently running the WRF system in real-time to support daily forecast operations, using the National Centers for Environmental Prediction Nonhydrostatic Mesoscale Model dynamical core within the NWS Science and Training Resource Center's Environmental Modeling System (EMS) software; The EMS is a standalone modeling system capable of downloading the necessary daily datasets, and initializing, running and displaying WRF forecasts in the NWS Advanced Weather Interactive Processing System (AWIPS) with little intervention required by forecasters. Twenty-seven hour forecasts are run daily with start times of 0300,0900, 1500, and 2100 UTC on a domain with 4-km grid spacing covering the southern half of Florida and the far western portions of the Bahamas, the Florida Keys, the Straights of Florida, and adjacent waters of the Gulf of Mexico and Atlantic Ocean. Each model run is initialized using the Local Analysis and Prediction System (LAPS) analyses available in AWIPS, invoking the diabatic. "hot-start" capability. In this WRF model "hot-start", the LAPS-analyzed cloud and precipitation features are converted into model microphysics fields with enhanced vertical velocity profiles, effectively reducing the model spin-up time required to predict precipitation systems. The SSTs are initialized with the NCEP Real-Time Global (RTG) analyses at l/12 degree resolution (approx. 9 km); however, the RTG product does not exhibit fine-scale details consistent with its grid resolution. SPoRT is conducting parallel WRF EMS runs identical to the operational runs at NWS MIA in every respect except for the use of MODIS SST composites in place of the RTG product as the initial and boundary conditions over water. The MODIS SST composites for initializing the SPoRT WRF runs are generated on a 2-km grid four times daily at 0400, 0700, 1600, and 1900 UTC, based on the times of the overhead passes of the Aqua and Terra satellites. The incorporation of the MODIS SST composites into the SPoRTWRF runs is staggered such that the 0400UTC composite initializes the 0900 UTC WRF, the 0700 UTC composite initializes the 1500 UTC WRF, the 1600 UTC composite initializes the 2100 UTC WRF, and the 1900 UTC composite initializes the 0300 UTC WRF. A comparison of the SPoRT and Miami forecasts is underway in 2007, and includes quantitative verification of near-surface temperature, dewpoint, and wind forecasts at surface observation locations. In addition, particular days of interest are being analyzed to determine the impact of the MODIS SST data on the development and evolution of predicted sea/land-breeze circulations, clouds, and precipitation. This paper will present verification results comparing the NWS MIA forecasts the SPoRT experimental WRF forecasts, and highlight any substantial differences noted in the predicted mesoscale phenomena.

Case, Jonathan L.↗

DOE OSTI2018

TopoMS: Comprehensive topological exploration for molecular and condensed-matter systems

We introduce TopoMS, a computational tool enabling detailed topological analysis of molecular and condensed-matter systems, including the computation of atomic volumes and charges through the quantum theory of atoms in molecules, as well as the complete molecular graph. With roots in techniques from computational topology, and using a shared-memory parallel approach, TopoMS provides scalable, numerically robust, and topologically consistent analysis. TopoMS can be used as a command-line tool or with a GUI (graphical user interface), where the latter also enables an interactive exploration of the molecular graph. This paper presents algorithmic details of TopoMS and compares it with state-of-the-art tools: Bader charge analysis v1.0 (Arnaldsson et al., 01/11/17) and molecular graph extraction using Critic2 (Otero-de-la-Roza et al., Comput. Phys. Commun. 2014, 185, 1007). TopoMS not only combines the functionality of these individual codes but also demonstrates up to 4× performance gain on a standard laptop, faster convergence to fine-grid solution, robustness against lattice bias, and topological consistency. TopoMS is released publicly under BSD License.

97 MATHEMATICS AND COMPUTING↗