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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

The effect of support functions in a computerized procedure system on interface management tasks - 235

By adapting digital and computer technology, the design of main control rooms (MCR) in nuclear power plants has been changed. When operators operate a nuclear power plant, the tasks using soft controls in advanced MCRs include primary tasks and secondary tasks. Primary tasks are to control nuclear power plant devices and secondary tasks are to find appropriate screens or devices by screen navigations and selections before performing the primary task. The secondary task including interface management tasks is newly introduced in advanced MCRs. In this paper, the tasks are analyzed based on the simulation data of APR1400 which is one of the digitalized nuclear power plants. For analyzing tasks, the unit tasks are divided into three types: navigation, manipulation, and acknowledgement. The primary task represents the manipulation of devices and the secondary task indicates the navigating screens, opening control panels, closing control panels, and confirming the acknowledging alarms. To analyze the effect of support functions of a computerized procedure system (CPS), one of the functions which is expected to have a significant effect on the secondary tasks was considered, that is 'related screen link button.' Two factors, 'ratio of screen alteration' and 'ratio of using screen link button', were used to see the effect of 'related screen link button'. From the task analysis result, it was observed that the secondary tasks which is one of the unique features in advanced MCRs have a quite much portion than that of the primary tasks. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

Synthetic spectral analysis of a kinetic model for slow-magnetosonic waves in solar corona

We propose a kinetic model of slow-magnetosonic waves to explain various observational features associated with the propagating intensity disturbances (PIDs) occurring in the solar corona. The characteristics of slow mode waves, e.g, inphase oscillations of density, velocity, and thermal speed, are reproduced in this kinetic model. Moreover, the red-blue (R-B) asymmetry of the velocity distribution as self-consistently generated in the model is found to be contributed from the beam component, as a result of the competition between Landau resonance and Coulomb collisions. Furthermore, we synthesize the spectral lines and make the spectral analysis, based on the kinetic simulation data of the flux tube plasmas and the hypothesis of the surrounding background plasmas. It is found that the fluctuations of parameters of the synthetic spectral lines are basically consistent with the observations: (1) the line intensity, Doppler shift, and line width are fluctuating in phase; (2) the R-B asymmetry usually oscillate out of phase with the former three parameters; (3) the blueward asymmetry is more evident than the redward asymmetry in the R-B fluctuations. The oscillations of line parameters become weakened for the case with denser surrounding background plasmas. Similar to the observations, there is no doubled-frequency oscillation of the line width for the case with flux-tube plasmas flowing bulkly upward among the static background plasmas. Therefore, we suggest that the “wave + beam flow” kinetic model may be a viable interpretation for the PIDs observed in the solar corona.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

The Pandora multi-algorithm approach to automated pattern recognition in LAr TPC detectors

Pattern recognition is the identification of structures and regularities in data. In high energy physics, it is a vital stage in the reconstruction of events recorded by fine-granularity detectors. The development and operation of Liquid Argon Time Projection Chambers (LAr TPCs) for neutrino physics has created a need for new approaches to pattern recognition, in order to fully exploit the superb imaging capabilities offered by this technology. Whereas the human brain excels at identifying features in the recorded events, it is a significant challenge to develop an automated solution. The Pandora Software Development Kit (SDK) provides functionality to aid the process of designing, implementing and running pattern recognition algorithms. In particular, it promotes the use of a multi-algorithm approach to pattern recognition: individual algorithms each aim to address a specific task in a particular topology; a series of many tens of algorithms then carefully build-up a picture of the event and, together, provide a robust automated pattern recognition solution. Building on successful use of the Pandora SDK for pattern recognition at collider experiments, a sophisticated chain of algorithms has been created to perform pattern recognition for neutrino experiments utilising LAr TPCs like MicroBooNE. The input to the Pandora pattern recognition is a list of 2D Hits. The output from the chain of over 70 algorithms is a hierarchy of reconstructed 3D Particles, each with an identified particle type, vertex and direction. In this document, we present details of the Pandora pattern recognition algorithms used to reconstruct cosmic-ray and neutrino events in LAr TPCs. We also present metrics that assess the current reconstruction performance using simulated data from MicroBooNE.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Constituent Redistribution in U-Zr Metallic Fuel Using the Advanced Fuel Performance Code BISON

Previous work done by Galloway, et. al. on EBR-II ternary (U-Pu-Zr) fuel constituent redistribution yielded accurate simulation data for the limited data sets of Zr redistribution. The data sets included EPMA scans of two different irradiated rods. First, T179, which was irradiated to 1.9 at% burnup, was analyzed. Second, DP16, which was irradiated to 11 at% burnup, was analyzed. One set of parameters that most accurately represented the zirconium profiles for both experiments was determined. Since the binary fuel (U-Zr) has previously been used as the driver fuel for sodium fast reactors (SFR) as well as being the likely driver fuel if a new SFR is constructed, this same process has been initiated on the binary fuel form. From limited binary EPMA scans as well as other fuel characterization techniques, it has been observed that zirconium redistribution also occurs in the binary fuel, albeit at a reduced rate compared to observation in the ternary fuel, as noted by Kim et. al. While the rate of redistribution has been observed to be slower, numerous metallographs of U-Zr fuel show distinct zone formations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

Extended Burnup Credit for BWR Spent Nuclear Fuel in Storage and Transportation Systems

[Full Text] Oak Ridge National Laboratory and the United States Nuclear Regulatory Commission have initiated a multiyear project to investigate the application of burnup credit (BUC) for boiling-water reactor (BWR) fuel in storage and transportation casks. This project includes two phases. The first phase investigates the applicability of peak reactivity methods currently used for spent fuel pools to spent fuel storage and transportation casks and the validation of reactivity (k eff ) calculations and depleted fuel compositions. The second phase focuses on extending BUC beyond peak reactivity. This paper documents work performed to date, investigating some aspects of extended BUC, and it also describes the plan to complete the evaluations. The technical basis for application of peak reactivity methods to BWR fuel in storage and transportation systems is presented in a companion paper. Two reactor operating parameters are being evaluated to establish an adequate basis for extended BWR BUC, including investigation of the axial void profile effect and the effect of control blade utilization during operation. A detailed analysis of core simulator data for one cycle of an operating BWR plant was performed to determine the range of void profiles and the variability of the profile experienced during irradiation. While a single cycle does not provide complete data, the data obtained are sufficient to use to determine the primary effects and identify conservative modeling approaches. Using data resulting from a single cycle, the axial void profile is studied by first determining the temporal fidelity necessary in depletion modeling, and then using multiple void profiles to examine the effect of the void profile on cask reactivity. The results of these studies are being used to develop recommendations for conservatively modeling the void profile effects for BWR depletion calculations. The second operational parameter studied is control blade exposure. Control blades are inserted in various locations and at varying degrees during BWR operation based on the reload design. The presence of control blades during depletion hardens the neutron spectrum locally due to both moderator displacement and introduction of a thermal neutron absorber. The reactivity impact of control blade presence is investigated herein, as well as the effect of multiple (continuous and intermittent) exposure periods. The coupled effects of control blade presence on power density, void profile, or burnup profile have not been considered to date but will be addressed in future work.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

Machine learning methods for probabilistic locked-mode predictors in tokamak plasmas

A rotating tokamak plasma can interact resonantly with the external helical magnetic perturbations, also known as error fields. This can lead to locking and then to disruptions. We leverage machine learning (ML) methods to predict the locking events. We use a coupled third-order nonlinear ordinary differential equation model to represent the interaction of the magnetic perturbation and the plasma rotation with the error field. This model is sufficient to describe qualitatively the locking and unlocking bifurcations. Here, we explore using ML algorithms with the simulation data and experimental data, focusing on the methods that can be used with sparse datasets. These methods lead to the possibility of the avoidance of locking in real-time operations. We describe the operational space in terms of two control parameters: the magnitude of the error field and the rotation frequency associated with the momentum source that maintains the plasma rotation. The outcomes are quan- tified by order parameters that completely characterize the state, whether locked or unlocked. We use unsupervised ML methods to classify locked/unlocked states and note the usefulness of a certain normalization of the order parameters. Three supervised ML classifiers are used in suite to estimate the probability of locking in the region of control parameter space with hysteresis, i.e., the set of control parameters for which both locked and unlocked states can exist. The results show that a neural network gives the best estimate of the locking probability. An analogy of the present locking model with the van der Waals equation of state is also provided.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Structural features and the microscopic dynamics of the three-component Zr{sub 47}Cu{sub 46}Al{sub 7} system: Equilibrium melt, supercooled melt, and amorphous alloy

The structural and dynamic properties of the three-component Zr{sub 47}Cu{sub 46}Al{sub 7} system are subjected to a molecular dynamics simulation in the temperature range T = 250–3000 K at a pressure p = 1.0 bar. The temperature dependences of the Wendt–Abraham parameter and the translation order parameter are used to determine the glass transition temperature in the Zr{sub 47}Cu{sub 46}Al{sub 7} system, which is found to be T{sub c} ≈ 750 K. It is found that the bulk amorphous Zr{sub 47}Cu{sub 46}Al{sub 7} alloy contains localized regions with an ordered atomic structures. Cluster analysis of configuration simulation data reveals the existence of quasi-icosahedral clusters in amorphous metallic Zr–Cu–Al alloys. The spectral densities of time radial distribution functions of the longitudinal (C̃{sub L}(k, ω)) and transverse (C̃{sub T}(k, ω)) fluxes are calculated in a wide wavenumber range in order to study the mechanisms of formation of atomic collective excitations in the Zr{sub 47}Cu{sub 46}Al{sub 7} system. It was found that a linear combination of three Gaussian functions is sufficient to reproduce the (C̃{sub L}(k, ω)) spectra, whereas at least four Gaussian contributions are necessary to exactly describe the (C̃{sub T}(k, ω)) spectra of the supercooled melt and the amorphous metallic alloy. It is shown that the collective atomic excitations in the equilibrium melt at T = 3000 K and in the amorphous metallic alloy at T = 250 K are characterized by two dispersion acoustic-like branches related with longitudinal and transverse polarizations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Coolant density and control blade history effects in extended BWR burnup credit - 14494

Oak Ridge National Laboratory and the US Nuclear Regulatory Commission have initiated a multiyear project to investigate the application of burnup credit (BUC) for boiling water reactor (BWR) fuel in storage and transportation casks. This project includes two phases. The first phase investigates the applicability of peak reactivity methods currently used for spent fuel pools to spent fuel storage and transportation casks and the validation of reactivity (k{sub eff}) calculations and predicted spent fuel compositions. The second phase focuses on extending BUC beyond peak reactivity. This paper documents work performed to date investigating some aspects of extended BUC. The technical basis for application of peak reactivity methods to BWR fuel in storage and transportation systems is presented in a companion paper. Two reactor operating parameters are being evaluated to establish an adequate basis for extended BWR BUC: (1) the effect of axial void profile and (2) the effect of control blade utilization during operation. A detailed analysis of core simulator data for one cycle of a modern operating BWR plant was performed to determine the range of void profiles and the variability of the profile experienced during irradiation. Although a single cycle does not provide complete data, the data obtained are sufficient to determine the primary effects and to identify conservative modeling approaches. These data were used in a study of the effect of axial void profile. The first stage of the study was determination of the necessary moderator density temporal fidelity in depletion modeling. After the required temporal fidelity was established, multiple void profiles were used to examine the effect on cask reactivity. The results of these studies are being used to develop recommendations for conservatively modeling the void profile effects for BWR depletion calculations. The second operational parameter studied was control blade history. Control blades are inserted in various locations and at varying degrees during BWR operation based on the core loading pattern. When present during depletion, control blades harden the neutron spectrum locally because they displace the moderator and absorb thermal neutrons. The investigation of the effect of control blades on post operational cask reactivity is documented herein, as is the effect of multiple (continuous and intermittent) exposure periods with control blades inserted. The coupled effects of control blade presence on power density, void profile, or burnup profile will be addressed in future work. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

Adsorption Hysteresis Under Control: Tuning Host–Guest Interactions via a Genetic Algorithm

Mesoporous adsorbent materials offer a large volumetric capacity; however, cyclic adsorption/desorption processes in these systems often suffer from hysteresis and may require a significant pressure swing to access this capacity. To mitigate hysteresis, a proposed strategy is to include nucleation sites on the walls of the mesoporous material to facilitate droplet and bubble formation, lowering the free energy barriers to the respective phase transitions. It is unclear, however, what combination of adsorbate− adsorbent interactions and spatial patterning would be beneficial for a given application, considering that improvements to some sorption properties may come at the expense of other attributes. To understand these interconnected observables, we examine two model systems, planar-slit and cylindrical pores with tunable interaction sites, using GPU-accelerated transition matrix Monte Carlo simulations. The simulations provide a free energy map of the pressure−adsorption space in a matter of minutes, which we use to track adsorption isotherm characteristics as a function of adsorbent properties. We then leverage the rapid acquisition of simulation data to construct a genetic algorithm to iteratively modify interaction sites of the slit-pore wall to minimize the hysteresis of this system without sacrificing uptake. We find that the adsorption branch of the isotherm is easily modulated via the average host−guest interaction strength, but desorption is only adjustable if there is a suitable bubble nucleation site. Within the context of a slit-pore system, we identify relative interaction strengths and patch sizes required to gain control over both branches of the hysteresis loop.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

RECONSTRUCTING THE ACCRETION HISTORY OF THE GALACTIC STELLAR HALO FROM CHEMICAL ABUNDANCE RATIO DISTRIBUTIONS

Observational studies of halo stars during the past two decades have placed some limits on the quantity and nature of accreted dwarf galaxy contributions to the Milky Way (MW) stellar halo by typically utilizing stellar phase-space information to identify the most recent halo accretion events. In this study we tested the prospects of using 2D chemical abundance ratio distributions (CARDs) found in stars of the stellar halo to determine its formation history. First, we used simulated data from 11 “MW-like” halos to generate satellite template sets (STSs) of 2D CARDs of accreted dwarf satellites, which are composed of accreted dwarfs from various mass regimes and epochs of accretion. Next, we randomly drew samples of ∼10{sup 3–4} mock observations of stellar chemical abundance ratios ([α/Fe], [Fe/H]) from those 11 halos to generate samples of the underlying densities for our CARDs to be compared to our templates in our analysis. Finally, we used the expectation-maximization algorithm to derive accretion histories in relation to the STS used and the sample size. For certain STSs used we typically can identify the relative mass contributions of all accreted satellites to within a factor of two. We also find that this method is particularly sensitive to older accretion events involving low-luminosity dwarfs, e.g., ultra-faint dwarfs—precisely those events that are too ancient to be seen by phase-space studies of stars and too faint to be seen by high-z studies of the early universe. Since our results only exploit two chemical dimensions and near-future surveys promise to provide ∼6–9 dimensions, we conclude that these new high-resolution spectroscopic surveys of the stellar halo will allow us to recover its accretion history—and the luminosity function of infalling dwarf galaxies—across cosmic time.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Topology of Large-scale Structures of Galaxies in Two Dimensions—Systematic Effects

We study the two-dimensional topology of galactic distribution when projected onto two-dimensional spherical shells. Using the latest Horizon Run 4 simulation data, we construct the genus of the two-dimensional field and consider how this statistic is affected by late-time nonlinear effects—principally gravitational collapse and redshift space distortion (RSD). We also consider systematic and numerical artifacts, such as shot noise, galaxy bias, and finite pixel effects. We model the systematics using a Hermite polynomial expansion and perform a comprehensive analysis of known effects on the two-dimensional genus, with a view toward using the statistic for cosmological parameter estimation. We find that the finite pixel effect is dominated by an amplitude drop and can be made less than 1% by adopting pixels smaller than 1/3 of the angular smoothing length. Nonlinear gravitational evolution introduces time-dependent coefficients of the zeroth, first, and second Hermite polynomials, but the genus amplitude changes by less than 1% between z = 1 and z = 0 for smoothing scales R{sub G}>9 Mpc/h. Non-zero terms are measured up to third order in the Hermite polynomial expansion when studying RSD. Differences in the shapes of the genus curves in real and redshift space are small when we adopt thick redshift shells, but the amplitude change remains a significant ∼O(10%) effect. The combined effects of galaxy biasing and shot noise produce systematic effects up to the second Hermite polynomial. It is shown that, when sampling, the use of galaxy mass cuts significantly reduces the effect of shot noise relative to random sampling.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

SU-E-J-234: Application of a Breathing Motion Model to ViewRay Cine MR Images

Purpose: A respiratory motion model previously used to generate breathing-gated CT images was used with cine MR images. Accuracy and predictive ability of the in-plane models were evaluated. Methods: Sagittalplane cine MR images of a patient undergoing treatment on a ViewRay MRI/radiotherapy system were acquired before and during treatment. Images were acquired at 4 frames/second with 3.5 × 3.5 mm resolution and a slice thickness of 5 mm. The first cine frame was deformably registered to following frames. Superior/inferior component of the tumor centroid position was used as a breathing surrogate. Deformation vectors and surrogate measurements were used to determine motion model parameters. Model error was evaluated and subsequent treatment cines were predicted from breathing surrogate data. A simulated CT cine was created by generating breathing-gated volumetric images at 0.25 second intervals along the measured breathing trace, selecting a sagittal slice and downsampling to the resolution of the MR cines. A motion model was built using the first half of the simulated cine data. Model accuracy and error in predicting the remaining frames of the cine were evaluated. Results: Mean difference between model predicted and deformably registered lung tissue positions for the 28 second preview MR cine acquired before treatment was 0.81 +/− 0.30 mm. The model was used to predict two minutes of the subsequent treatment cine with a mean accuracy of 1.59 +/− 0.63 mm. Conclusion: Inplane motion models were built using MR cine images and evaluated for accuracy and ability to predict future respiratory motion from breathing surrogate measurements. Examination of long term predictive ability is ongoing. The technique was applied to simulated CT cines for further validation, and the authors are currently investigating use of in-plane models to update pre-existing volumetric motion models used for generation of breathing-gated CT planning images.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

HALOGAS Observations of NGC 4559: Anomalous and Extraplanar H i and its Relation to Star Formation

We use new deep 21 cm H i observations of the moderately inclined galaxy NGC 4559 in the HALOGAS survey to investigate the properties of extraplanar gas. We use TiRiFiC to construct simulated data cubes to match the H i observations. We find that a thick-disk component of scale height ∼2 kpc, characterized by a negative vertical gradient in its rotation velocity (lag) of ∼13 ± 5 km s{sup −1} kpc{sup −1} is an adequate fit to extraplanar gas features. The tilted ring models also present evidence for a decrease in the magnitude of the lag outside R {sub 25}, and a radial inflow of ∼10 km s{sup −1}. We extracted lagging extraplanar gas through Gaussian velocity profile fitting. From both the 3D models and extraction analyses we conclude that ∼10%–20% of the total H i mass is extraplanar. Most of the extraplanar gas is spatially coincident with regions of star formation in spiral arms, as traced by H α and GALEX FUV images, so it is likely due to star formation processes driving a galactic fountain. We also find the signature of a filament of a kinematically “forbidden” H i feature, containing ∼1.4 × 10{sup 6} M {sub ⊙} of H i, and discuss its potential relationship to a nearby H i hole. We discover a previously undetected dwarf galaxy in H i located ∼0.°4 (∼58 kpc) from the center of NGC 4559, containing ∼4 × 10{sup 5} M {sub ⊙}. This dwarf has counterpart sources in SDSS with spectra typical of H ii regions, and we conclude that it is two merging blue compact dwarf galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

The comparison of 5-field conformal radiotherapy techniques for the treatment of prostate cancer: The best for femoral head sparing

External radiotherapy is a standard treatment procedure for localized prostate cancer. Given the relatively high long term survival treatment complications have been brought in center of attention. In this planning study, between 2012 and 2014, CT simulation data of 90 consecutive high-risk prostate cancer patients were collected. In the first phase, all were planned for whole pelvis irradiation up to 46Gy in 23 daily fractions. In the second phase, only the prostate gland was the target of radiation. Next, the subjects were divided randomly into three groups and each received a unique 5field conformal radiation plan including Plan A (Gantry angle: 0, 60, 120, 240, and 300), Plan B (Gantry angles: 0, 90, 120, 240, and 270) and Plan C (Gantry angles: 0, 60, 90, 270, and 300). The total dose was 70Gy. For each patient, the rectum, bladder, and both femoral heads were contoured as the at risk organs (OAR). From dose volume histograms, the proportional dose of PTV V100, the bladder and rectum V80 and V90 and femoral head V50 and V100 were calculated in all subjects and compared across plans. A statistically significant difference in the femoral head V50 and V100 was found between our studied 5field plans so that in Plan A (beam angles: 0, 60, 120, 240 and 300) less dose was received by both heads of femur. This study suggests that 5 field treatment planning including an anterior, two anterior oblique and two posterior oblique portals to be more proper for 3D conformal radiotherapy in order to spare femoral head with acceptable PTV coverage, and bladder and rectal doses.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2025

Reconstruction of beam parameters and betatron radiation spectra measured with a Compton spectrometer

The photon flux resulting from high-energy electron beam interactions with high-field systems, such as those found in the upcoming FACET-II experiments at the SLAC National Accelerator Laboratory, yields deep insight into the electron beam’s underlying dynamics during the interaction. However, extracting this information is an intricate process. To demonstrate how to approach this challenge using modern methods, this paper utilizes simulated data that models plasma wakefield acceleration-derived betatron radiation in experiments to determine reliable methods of reconstructing key beam and beam-plasma interaction properties. For betatron radiation measurements, translating the observed 200⁢ keV to 30⁢ MeV photon double-differential energy-angle spectra obtained from an advanced Compton spectrometer requires testing multiple methods to optimize the pipeline from its response to incident electron beam information. The paper compares maximum likelihood estimation and machine learning to refine the translation of photon spectra into precise electron beam metrics, such as spot size, energy, and emittance, enhancing the understanding of beam behavior within these dense, high-field environments. We also introduce machine learning and the expected maximization algorithm to reconstruct the primary photon spectrum, employing a multilayer neural network for regression analysis of the energy and angle spectra. With appropriate modifications, the advanced methods reproduce relevant incident beam parameters with high accuracy, even for beam sizes in the <10 μ⁢m range. This capacity is critical to understanding intense beam propagation and its optimization in plasma.

Beam code development & simulation techniques↗
DOE OSTI2017

Flame thickness and conditional scalar dissipation rate in a premixed temporal turbulent reacting jet

The flame structure corresponding to lean hydrogen–air premixed flames in intense sheared turbulence in the thin reaction zone regime is quantified from flame thickness and conditional scalar dissipation rate statistics, obtained from recent direct numerical simulation data of premixed temporally-evolving turbulent slot jet flames. It is found that, on average, these sheared turbulent flames are thinner than their corresponding planar laminar flames. Extensive analysis is performed to identify the reason for this counter-intuitive thinning effect. The factors controlling the flame thickness are analyzed through two different routes i.e., the kinematic route, and the transport and chemical kinetics route. The kinematic route is examined by comparing the statistics of the normal strain rate due to fluid motion with the statistics of the normal strain rate due to varying flame displacement speed or self-propagation. It is found that while the fluid normal straining is positive and tends to separate iso-scalar surfaces, the dominating normal strain rate due to self-propagation is negative and tends to bring the iso-scalar surfaces closer resulting in overall thinning of the flame. The transport and chemical kinetics route is examined by studying the non-unity Lewis number effect on the premixed flames. The effects from the kinematic route are found to couple with the transport and chemical kinetics route. In addition, the intermittency of the conditional scalar dissipation rate is also examined. It is found to exhibit a unique non-monotonicity of the exponent of the stretched exponential function, conventionally used to describe probability density function tails of such variables. As a result, the non-monotonicity is attributed to the detailed chemical structure of hydrogen-air flames in which heat release occurs close to the unburnt reactants at near free-stream temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Evaluating convective parameterization closures using cloud‐resolving model simulation of tropical deep convection

Abstract Closure is an important component of a mass flux‐based convective parameterization scheme, and it determines the amount of convection with the aid of a large‐scale variable (closure variable) that is sensitive to convection. In this study, we have evaluated and quantified the relationship between commonly used closure variables and convection for a range of global climate model (GCM) horizontal resolutions, taking convective precipitation and mass flux at 600 hPa as measures for deep convection. We have used cloud‐resolving model simulation data to create domain averages representing GCM horizontal resolutions of 128 km, 64 km, 32 km, 16 km, 8 km, and 4 km. Lead‐lag correlation analysis shows that except moisture convergence and turbulent kinetic energy, none of the other closure variables evaluated in this study show any relationship with convection for the six subdomain sizes. It is found that the correlation between moisture convergence and convective precipitation is largest when moisture convergence leads convection. This correlation weakens as the subdomain size decreases to 8 km or smaller. Although convective precipitation and mass flux increase with moisture convergence at a given subdomain size, as the subdomain size increases, the rate at which they increase becomes smaller. This suggests that moisture convergence‐based closure should scale down the predicted mass flux for a given moisture convergence as GCM resolution increases.

Suhas, E.↗
DOE OSTI2015

Classical density functional theory for methane adsorption in metal‐organic framework materials

Natural gas is considered as a promising alternative to petroleum as the next generation of primary transportation fuel owing to relatively smaller carbon footprint and lower SO x /NO x emissions and to fast developments of shale gas in recent years. Since the volumetric energy density of methane amounts to only about 1% of that of gasoline at ambient conditions, natural gas storage represents one of the key challenges for prevalent deployment of natural gas vehicles. In this work, we present a molecular thermodynamic model potentially useful for high‐throughput screening of nanoporous materials for natural gas storage. We investigate methane adsorption in a large library of metal‐organic frameworks (MOFs) using four versions of classical density functional theory (DFT) and calibrate the theoretical predictions with extensive simulation data for total gas uptake and delivery capacity. In combination with an extended excess entropy scaling method, the classical DFT is also used to predict the self‐diffusion coefficients of the confined gas in several top‐ranked MOFs. The molecular thermodynamic model has been used to identify promising MOF materials and possible variations of operation parameters to meet the Advanced Research Projects Agency‐Energy (ARPA‐E) target set by the U.S. Department of Energy for natural gas storage. © 2015 American Institute of Chemical Engineers AIChE J , 61: 3012–3021, 2015

Fu, Jia↗