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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Wide Dust Gaps in Protoplanetary Disks Induced by Eccentric Planets: A Mass-eccentricity Degeneracy

The tidal perturbation of embedded protoplanets on their natal disks has been widely attributed to be the cause of gap-ring structures in submillimeter images of protoplanetary disks around T Tauri stars. Numerical simulations of this process have been used to propose scaling of characteristic dust-gap width/gap-ring distance with respect to planet mass. Applying such scaling to analyze observed gap samples yields a continuous mass distribution for a rich population of hypothetical planets in the range of several Earth to Jupiter masses. In contrast, the conventional core-accretion scenario of planet formation predicts a bimodal mass function due to (1) the onset of runaway gas accretion above ~20 Earth masses and (2) suppression of accretion induced by gap opening. Here, we examine the dust disk response to the tidal perturbation of eccentric planets as a possible resolution of this paradox. Based on simulated gas and dust distributions, we show the gap-ring separation of Neptune-mass planets with small eccentricities might become comparable to that induced by Saturn-mass planets on circular orbits. Furthermore, this degeneracy may obliterate the discrepancy between the theoretical bimodal mass distribution and the observed continuous gap width distribution. Despite damping due to planet–disk interaction, modest eccentricity may be sustained either in the outer regions of relatively thick disks or through resonant excitation among multiple super Earths. Moreover, the ring-like dust distribution induced by planets with small eccentricities is axisymmetric even in low viscosity environments, consistent with the paucity of vortices in Atacama Large Millimeter/submillimeter Array images.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Pervasive Restart In MOOSE-based Applications

Multiphysics applications are inherently complicated. Solving for multiple, interacting physical phenomena involves the solution of multiple equations, and each equation has its own data dependencies. Feeding the correct data to these equations at exactly the right time requires extensive effort in software design. In an ideal world, multiphysics applications always run to completion and produce correct answers. Unfortunately, in reality, there can be many reasons why a simulation might fail: power outage, system failure, exceeding a runtime allotment on a supercomputer, failure of the solver to converge, etc. A failure after many hours spent computing can be a significant setback for a project. Therefore, the ability to “continue” a solve from the point of failure, rather than starting again from scratch, is an essential component of any high-quality simulation tool. This process of “continuation” is commonly termed “restart” in the computational community. While the concept of restarting an application sounds ideal, the aforementioned complexities and data dependencies present in multiphysics applications make its implementation decidedly non-trivial. A running multiphysics calculation accumulates an enormous amount of “state”: current time, solution history, material properties, status of mechanical contact, etc. This “state” data comes in many different forms, including scalar, tensor, vector, and arbitrary, application-specific data types. To be able to restart an application, you must be able to both store and retrieve this data, effectively recreating the state of the application before the failure. When utilizing the Multiphysics Object Oriented Simulation Environment (MOOSE) framework developed at Idaho National Laboratory, this state data is stored both internally within the framework itself (such as solution vectors and the current time) and within the applications that use the framework. In order to implement restart in MOOSE-based applications, the total state of the system (both within the framework and without) must be stored and retrieved. To this end, the MOOSE team has implemented a “pervasive” restart capability which allows any object within MOOSE (or within a MOOSE-based application) to be declared as “state” data, and handles the storage and retrieval of said data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

How bright are the gaps in circumbinary disk systems?

When a circumbinary disk surrounds a binary whose secondary’s mass is at least ∼10{sup −2}× the primary’s mass, a nearly empty cavity with radius a few times the binary separation is carved out of the disk. Narrow streams of material pass from the inner edge of the circumbinary disk into the domain of the binary itself, where they eventually join onto the small disks orbiting the members of the binary. Using data from three-dimensional magnetohydrodynamics simulations of this process, we determine the luminosity of these streams; it is mostly due to weak laminar shocks, and is in general only a few percent of the luminosity of adjacent regions of either the circumbinary disk or the “mini-disks.” This luminosity therefore hardly affects the deficit in the thermal continuum predicted on the basis of a perfectly dark gap region.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

TREAT Transient Analysis Benchmarking for the HEU Core

This work was performed to support the feasibility study on the potential conversion of the Transient Reactor Test Facility (TREAT) at Idaho National Laboratory from the use of high enriched uranium (HEU) fuel to the use of low enriched uranium (LEU) fuel. The analyses were performed by the GTRI Reactor Conversion staff at the Argonne National Laboratory (ANL). The objective of this study was to benchmark the transient calculations against temperature-limited transients performed in the final operating HEU TREAT core configuration. The MCNP code was used to evaluate steady-state neutronics behavior, and the point kinetics code TREKIN was used to determine core power and energy during transients. The first part of the benchmarking process was to calculate with MCNP all the neutronic parameters required by TREKIN to simulate the transients: the transient rod-bank worth, the prompt neutron generation lifetime, the temperature reactivity feedback as a function of total core energy, and the core-average temperature and peak temperature as a functions of total core energy. The results of these calculations were compared against measurements or against reported values as documented in the available TREAT reports. The heating of the fuel was simulated as an adiabatic process. The reported values were extracted from ANL reports, intra-laboratory memos and experiment logsheets and in some cases it was not clear if the values were based on measurements, on calculations or a combination of both. Therefore, it was decided to use the term “reported” values when referring to such data. The methods and results from the HEU core transient analyses will be used for the potential LEU core configurations to predict the converted (LEU) core’s performance.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Investigation of Marangoni convection with high-fidelity simulations for metal melt pool dynamics

The goal of this research is to investigate and characterize the dynamics of a molten metal pool through modeling and simulation. Two manufacturing processes are of interest, laser spot welding and selective laser melting. These are laser-based techniques for joining parts together and for building up parts. The laser power impacts the melt pool temperature and therefore the dynamics. Moreover, the metals used are often alloys, containing impurities, where the concentration of these impurities can have a large effect on surface tension and therefore influence the melt pool dynamics. The application space considered in this project is for laser spot welding as a case study, and is also relevant to 3D metal printing. The thermal evolution and fluid dynamics in a 2D metal block exposed to a Gaussian distributed laser source is numerically simulated using a high-order, fully-implicit code. Results are compared to published experimental data and other published numerical simulations for laser spot welding. Results confirm that unstable structures appear at higher laser powers with higher impurity concentrations compared to simulations with no impurities and lower laser powers.

42 ENGINEERING↗
DOE OSTI2018

Processes and electron flow in a microbial electrolysis cell bioanode fed with furanic and phenolic compounds

We report that furanic and phenolic compounds are problematic compounds resulting from the pretreatment of lignocellulosic biomass for biofuel production. Microbial electrolysis cell (MEC) is a promising technology to convert furanic and phenolic compounds to renewable H 2 . The objective of the research presented here was to elucidate the processes and electron equivalents flow during the conversion of two furanic (furfural, FF; 5-hydroxymethyl furfural, HMF) and three phenolic (syringic acid, SA; vanillic acid, VA; 4-hydroxybenzoic acid, HBA) compounds in the MEC bioanode. Cyclic voltammograms of the bioanode demonstrated that purely electrochemical reactions in the biofilm attached to the electrode were negligible. Instead, microbial reactions related to the biotransformation of the five parent compounds (i.e., fermentation followed by exoelectrogenesis) were the primary processes resulting in the electron equivalents flow in the MEC bioanode. A mass-based framework of substrate utilization and electron flow was developed to quantify the distribution of the electron equivalents among the bioanode processes, including biomass growth for each of the five parent compounds. Using input parameters of anode efficiency and biomass observed yield coefficients, it was estimated that more than 50% of the SA, FF, and HMF electron equivalents were converted to current. In contrast, only 12 and 9% of VA and HBA electron equivalents, respectively, resulted in current production, while 76 and 79% remained as fermentation end products not further utilized in exoelectrogenesis. For all five compounds, it was estimated that 10% of the initially added electron equivalents were used for fermentative biomass synthesis, while 2 to 13% were used for exoelectrogenic biomass synthesis. Finally, the proposed mass-based framework provides a foundation for the simulation of bioanode processes to guide the optimization of MECs converting biomass-derived waste streams to renewable H 2 .

09 BIOMASS FUELS↗
DOE OSTI2013

Comparison of several classical density functional theories for the adsorption of flexible chain molecules into cylindrical nanopores

Adsorption of flexible oligomers into narrow cylindrical pores has been studied by means of several versions of classical density functional theory (CDFT) and Monte Carlo simulation. The adsorption process is interesting to study due to the competition between the entropic depletion of oligomers from the pores and the wall–oligomer attraction. It is also challenging to describe using current CDFTs, which tend to overestimate the amount of the adsorbed fluid. From a comparison of several different CDFT approaches, we find that this is due to the assumption of ideal or freely jointed chain conformations. Moreover, it is demonstrated that it is impossible to obtain a reasonable description of the adsorption isotherms without taking into account accurate contact values in the distribution functions describing the structure of the reference monomer fluid. At low densities, more accurate result are obtained in comparison with Monte Carlo simulation data when accurate contact values are incorporated into the theory rather than the more commonly used hard-sphere contact value. However, even the CDFT with accurate contact values still overestimates the amount of the adsorbed fluid due to the ideal or freely jointed chain approximation, used for the description of chain conformations in most CDFT approaches. We find that significant improvement can achieved by employing self-consistent field theory, which samples self-avoiding chain conformations and decreases the number of possible chain conformations, and, consequently, the amount of the adsorbed fluid.

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

Development of advanced manufacturing technologies for low cost hydrogen storage vessels

The U.S. Department of Energy (DOE) defined a need for low-cost gaseous hydrogen storage vessels at 700 bar to support cost goals aimed at 500,000 units per year. Existing filament winding processes produce a pressure vessel that is structurally inefficient, requiring more carbon fiber for manufacturing reasons, than would otherwise be necessary. Carbon fiber is the greatest cost driver in building a hydrogen pressure vessel. The objective of this project is to develop new methods for manufacturing Type IV pressure vessels for hydrogen storage with the purpose of lowering the overall product cost through an innovative hybrid process of optimizing composite usage by combining traditional filament winding (FW) and advanced fiber placement (AFP) techniques. A numbers of vessels were manufactured in this project. The latest vessel design passed all the critical tests on the hybrid design per European Commission (EC) 79-2009 standard except the extreme temperature cycle test. The tests passed include burst test, cycle test, accelerated stress rupture test and drop test. It was discovered the location where AFP and FW overlap for load transfer could be weakened during hydraulic cycling at 85°C. To design a vessel that passed these tests, the in-house modeling software was updated to add capability to start and stop fiber layers to simulate the AFP process. The original in-house software was developed for filament winding only. Alternative fiber was also investigated in this project, but the added mass impacted the vessel cost negatively due to the lower performance from the alternative fiber. Overall the project was a success to show the hybrid design is a viable solution to reduce fiber usage, thus driving down the cost of fuel storage vessels. Based on DOE’s baseline vessel size of 147.3L and 91kg, the 129L vessel (scaled to DOE baseline) in this project shows a 32% composite savings and 20% cost savings when comparing Vessel 15 hybrid design and the Quantum baseline all filament wound vessel. Due to project timing, there was no additional time available to fine tune the design to improve the load transfer between AFP and FW. Further design modifications will likely help pass the extreme temperature cycle test, the remaining test that is critical to the hybrid design.

08 HYDROGEN↗
DOE OSTI2015

Plains Elevated Convection at Night (PECAN) Experiment Science Plan

The Plains Elevated Convection at Night (PECAN) experiment is a large field campaign that is being supported by the National Science Foundation (NSF) with contributions from the National Oceanic and Atmospheric Administration (NOAA), the National Atmospheric and Space Administration (NASA), and the U.S. Department of Energy (DOE). The overarching goal of the PECAN experiment is to improve the understanding and simulation of the processes that initiate and maintain convection and convective precipitation at night over the central portion of the Great Plains region of the United States (Parsons et al. 2013). These goals are important because (1) a large fraction of the yearly precipitation in the Great Plains comes from nocturnal convection, (2) nocturnal convection in the Great Plains is most often decoupled from the ground and, thus, is forced by other phenomena aloft (e.g., propagating bores, frontal boundaries, low-level jets [LLJ], etc.), (3) there is a relative lack of understanding how these disturbances initiate and maintain nocturnal convection, and (4) this lack of understanding greatly hampers the ability of numerical weather and climate models to simulate nocturnal convection well. This leads to significant uncertainties in predicting the onset, location, frequency, and intensity of convective cloud systems and associated weather hazards over the Great Plains.

Turner, D↗
DOE OSTI2021

Testing to Evaluate Processes Expected to Occur during MSR Salt Spill Accidents

Obtaining a license for a new nuclear reactor requires the identification and assessment of the potential consequences of specified accident scenarios, which are achieved using accident progression models. Those models need to be parameterized and validated using experimental data, but existing experimental data addressing processes relevant to molten salt reactor accidents are sparse. Specifically, experimental data that quantify the sensitives of important processes to the initial conditions of the spill, the ambient environment, and the containment features are needed to parameterize individual process models. Integrated experiments that simulate accident scenarios are also needed to provide data for model validation, but these experiments will require the use of proven methods to quantify the processes under evaluation. The overarching objectives of this work are to develop the methods for simulating the targeted processes, to determine the effectiveness of the methods in producing the data required for model development, to generate data that can be used to parameterize individual process models, and to provide key insights into the behavior of spilled molten salt that should be considered in models. Experimental methods were designed to quantify aspects of individual processes expected to occur during or after a molten salt spill accident that will affect the fate of spilled molten salt and the radionuclides within. These processes include 1) molten salt spreading and heat transfer, 2) molten salt flowing and freezing in tubing, 3) stainless steel corrosion kinetics in molten salt, and 4) molten salt splashing and aerosol generation. The initial tests described in this report were conducted using eutectic FLiNaK to demonstrate the test methods, the data that are generated, and the analyses of the data to derive values needed for modeling. The primary variables that were tested include initial salt temperature and the presence of volatile surrogate fission products (e.g., cesium and iodine). The developed methods are shown to be effective in quantifying the desired processes and can be applied to study more complex salt compositions of interest to molten salt reactor developers, a wide range of environmental conditions of interest to modelers, and additional variables relevant to salt spill accidents. The developed methods and insights gained from laboratory tests can also be incorporated in future large-scale integrated tests used to simulate molten salt spill accidents.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2019

Revealing Urban Morphology and Outdoor Comfort through Genetic Algorithm-Driven Urban Block Design in Dry and Hot Regions of China

In areas with a dry and hot climate, factors such as strong solar radiation, high temperature, low humidity, dazzling light, and dust storms can tremendously reduce people’s thermal comfort. Therefore, researchers are paying more attention to outdoor thermal comfort in urban environments as part of urban design. This study proposed an automatic workflow to optimize urban spatial forms with the aim of improvement of outdoor thermal comfort conditions, characterized by the universal thermal climate index (UTCI). A city with a dry and hot climate—Kashgar, China—is further selected as an actual case study of an urban block and Rhino & Grasshopper is the platform used to conduct simulation and optimization process with the genetic algorithm. Results showed that in summer, the proposed method can reduce the averaged UTCI from 31.17 to 27.43 °C, a decrease of about 3.74 °C, and reduce mean radiation temperature (MRT) from 43.94 to 41.29 °C, a decrease of about 2.65 °C.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2013

An Assessment of Global Ocean Thermal Energy Conversion Resources With a High-Resolution Ocean General Circulation Model

Global rates of ocean thermal energy conversion (OTEC) are assessed with a high-resolution (1 deg × 1 deg) ocean general circulation model (OGCM). In numerically intensive simulations, the OTEC process is represented by a pair of sinks and a source of specified strengths placed at selected water depths across the oceanic region favorable for OTEC. Results broadly confirm earlier estimates obtained with a coarse (4 deg × 4 deg) OGCM, but with the greater resolution and more elaborate description of key physical oceanic mechanisms in the present case, the massive deployment of OTEC systems appears to affect the global environment to a relatively greater extent. The maximum global OTEC power production drops to 14 TW, or about half of previously estimated levels, but it would be achieved with only one-third as many OTEC systems. Environmental effects at maximum OTEC power production are generally similar in both sets of simulations. The oceanic surface layer would cool down in tropical OTEC regions with a compensating warming trend elsewhere. Some heat would penetrate the ocean interior until the environment reaches a new steady state. A significant boost of the oceanic thermohaline circulation (THC) would occur. Although all simulations with given OTEC flow singularities were run for 1000 years to ensure stabilization of the system, convergence to a new equilibrium was generally achieved much faster, i.e., roughly within a century. Here, with more limited OTEC scenarios, a global OTEC power production of the order of 7 TW could still be achieved without much effect on ocean temperatures.

13 HYDRO ENERGY↗
DOE OSTI2018

Anatomy of a fumarolic system inferred from a multiphysics approach

Fumaroles are a common manifestation of volcanic activity that are associated with large emissions of gases into the atmosphere. These gases originate from the magma, and they can provide indirect and unique insights into magmatic processes. Therefore, they are extensively used to monitor and forecast eruptive activity. During their ascent, the magmatic gases interact with the rock and hydrothermal fluids, which modify their geochemical compositions. These interactions can complicate our understanding of the real volcanic dynamics and remain poorly considered. Here, we present the first complete imagery of a fumarolic plumbing system using three-dimensional electrical resistivity tomography and new acoustic noise localization. We delineate a gas reservoir that feeds the fumaroles through distinct channels. Based on this geometry, a thermodynamic model reveals that near-surface mixing between gas and condensed steam explains the distinct geochemical compositions of fumaroles that originate from the same source. Such modeling of fluid interactions will allow for the simulation of dynamic processes of magmatic degassing, which is crucial to the monitoring of volcanic unrest.

58 GEOSCIENCES↗
DOE OSTI2014

Development of an Advanced Simulator to Model Mobility Control and Geomechanics during CO 2 Floods

The simulator is an isothermal, three-dimensional, four-phase, compositional, equation-of–state (EOS) simulator. We have named the simulator UTDOE-CO2 capable of simulating various recovery processes (i.e., primary, secondary waterflooding, and miscible and immiscible gas flooding). We include both the Peng-Robinson EOS and the Redlich-Kwong EOS models. A Gibbs stability test is also included in the model to perform a phase identification test to consistently label each phase for subsequent property calculations such as relative permeability, viscosity, density, interfacial tension, and capillary pressure. Our time step strategy is based on an IMPEC-type method (implicit pressure and explicit concentration). The gridblock pressure is solved first using the explicit dating of saturation-dependent terms. Subsequently, the material balance equations are solved explicitly for the total concentration of each component. The physical dispersion term is also included in the governing equations. The simulator includes (1) several foam model(s) for gas mobility control, (2) compositional relative permeability models with the hysteresis option, (3) corner point grid and several efficient solvers, (4) geomechanics module to compute stress field as the result of CO 2 injection/production, (5) the format of commercial visualization software, S3graf from Science-soft Ltd., was implemented for user friendly visualization of the simulation results. All tasks are completed and the simulator was fully tested and delivered to the DOE office including a user’s guide and several input files and the executable for Windows Pcs. We have published several SPE papers, presented several posters, and one MS thesis is completed (V. Pudugramam, 2013) resulting from this DOE funded project.

02 PETROLEUM↗
DOE OSTI2011

THERMAL ANNEALING OF ZNO FILMS USING HIGH-DENSITY PLASMA ARC LAMPS

Nanostructured materials are rarely synthesized with appropriate phase and/or morphology. In this study, critical additional of as-synthesized nanostructured materials, such as annealing and/or activation of dopants, are addressed using infrared plasma arc lamps (PAL) over areas as large as 1,000 cm2. The broad spectral range of the PAL and the spectral variation of light absorption in nanostructured materials make the selection of processing parameters extremely difficult, posing a major technological barrier. In this study, the measurement of the surface temperature using various techniques for ZnO films on crystalline silicon wafers is discussed. An energy transport model for the simulation of rapid thermal processing using PAL is presented. The experimental and computational results show that the surface temperature cannot be measured directly and that computer simulation results are an effective tool for obtaining accurate data on processing temperatures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Backscattering of gyrotron radiation and short-wavelength turbulence during electron cyclotron resonance plasma heating in the L-2M stellarator

Backscattering of gyrotron radiation ({theta} = {pi}) by short-wavelength density fluctuations (k{sub Up-Tack} = 30 cm{sup -1}) in the plasma of the L-2M stellarator was studied under conditions of electron cyclotron resonance (ECR) plasma heating at the second harmonic of the electron gyrofrequency (75 GHz). The scattering of the O-wave emerging due to the splitting of the linearly polarized gyrotron radiation into the X- and O-waves was analyzed. The signal obtained after homodyne detection of scattered radiation is a result of interference of the reference signal, the quasi-steady component, and the fast oscillating component. The coefficients of reflection of the quasi-steady component, R{sub =}{sup 2}(Y), and fast oscillating component, R{sub {approx}}{sup 2}(Y), of scattered radiation are estimated. The growth of the R{sub {approx}}{sup 2}(Y) coefficient from 3.7 Multiplication-Sign 10{sup -4} to 5.2 Multiplication-Sign 10{sup -4} with increasing ECR heating power from 190 to 430 kW is found to correlate with the decrease in the energy lifetime from 1.9 to 1.46 ms. The relative density of short-wavelength fluctuations is estimated to be Left-Pointing-Angle-Bracket n{sub {approx}}{sup 2} Right-Pointing-Angle-Bracket / Left-Pointing-Angle-Bracket n{sub e}{sup 2} Right-Pointing-Angle-Bracket = 3 Multiplication-Sign 10{sup -7}. It is shown that the frequencies of short-wavelength fluctuations are in the range 10-150 kHz. The recorded short-wavelength fluctuations can be interpreted as structural turbulence, the energy of which comprises {approx}10% of the total fluctuations energy. Simulations of transport processes show that neoclassical heat fluxes are much smaller than anomalous ones. It is suggested that short-wavelength turbulence plays a decisive role in the anomalous heat transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Nonlinear evolution of double tearing mode with guiding magnetic field

Nonlinear dynamic evolution of the double tearing mode (DTM) with a guiding magnetic field (B{sub y0}) is investigated by magnetohydrodynamical numerical simulation. The dynamic process of DTM depends weakly on the guiding field in the weak guiding field regime (B{sub y0{<=}}1), but is suppressed by a strong guiding field (B{sub y0}>2). During the explosive nonlinear phase, the maximum reconnection rate ({gamma}{sub max}) increases weakly with the increase of the resistivity as {gamma}{sub max{approx}{eta}}{sup 0.06} for B{sub y0{<=}}1, but for B{sub y0}>2, {gamma}{sub max} is nearly independent of the resistivity. The maximum reconnection rate in the explosive growth phase increases with increase of the initial current sheet separation. A secondary tearing instability is observed at moderate current sheet separation. A strong guiding field suppresses the formation of a secondary island. Based on the simulation results, it is found that the secondary tearing instability occurs only when the length-to-thickness aspect ratio of the reconnection region exceeds about 20.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Quantum state and process tomography of energy transfer systems via ultrafast spectroscopy

The description of excited state dynamics in energy transfer systems constitutes a theoretical and experimental challenge in modern chemical physics. A spectroscopic protocol that systematically characterizes both coherent and dissipative processes of the probed chromophores is desired. Here, we show that a set of two-color photon-echo experiments performs quantum state tomography (QST) of the one-exciton manifold of a dimer by reconstructing its density matrix in real time. This possibility in turn allows for a complete description of excited state dynamics via quantum process tomography (QPT). Simulations of a noisy QPT experiment for an inhomogeneously broadened ensemble of model excitonic dimers show that the protocol distills rich information about dissipative excitonic dynamics, which appears nontrivially hidden in the signal monitored in single realizations of four-wave mixing experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗