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At least 1,783 records · Page 99

Multiscale Simulation of Moist Global Atmospheric Flows

The overarching goal of this award was to include phase changes of the water substance and accompanying latent heating and precipitation processes into the all-scale nonhydrostatic atmospheric dynamics EUlerian/LAGrangian (EULAG) model. The model includes fluid flow solver that is based on either an unabbreviated set of the governing equations (i.e., compressible dynamics) or a simplified set of equations without sound waves (i.e., sound-proof, either anelastic or pseudo-incompressible). The latter set has been used in small-scale dynamics for decades, but its application to the all-scale dynamics (from small-scale to planetary) has never been studied in practical implementations. The highlight of the project is the development of the moist implicit compressible model that can be run by applying time steps, as long as the anelastic model is limited only by the computational stability of the fluid flow and not by the speed of sound waves that limit the stability of explicit compressible models. Applying various versions of the EULAG model within the same numerical framework allows for an unprecedented comparison of solutions obtained with various sets of the governing equations and straightforward evaluation of the impact of various physical parameterizations on the model solutions. The main outcomes of this study are reported in three papers, two published and one currently under review. These papers include comparisons between model solutions for idealized moist problems across the range of scales from small to planetary. These tests include: moist thermals rising in the stable-stratified environment (following Grabowski and Clark, J. Atmos. Sci. 1991) and in the moist-neutral environment (after Bryan and Fritsch, Mon. Wea. Rev. 2002), moist flows over a mesoscale topography (as in Grabowski and Smolarkiewicz, Mon. Wea. Rev. 2002), deep convection in a sheared environment (following Weisman and Klemp, Mon. Wea. Rev. 1982), moist extension of the baroclinic wave on the sphere of Jablonowski and Williamson (Q. J. R. Met. Soc. 2006), and moist extension of the Held-Suarez idealized climate benchmark (Held and Suarez, Bull. Amer. Met. Soc., 1994).

54 ENVIRONMENTAL SCIENCES↗

Formation of Magnetically Truncated Accretion Disks in 3D Radiation-transport Two-temperature GRMHD Simulations

Multiwavelength observations suggest that the accretion disk in the hard and intermediate states of X-ray binaries (XRBs) and active galactic nucleus transitions from a cold, thin disk at large distances into a hot, thick flow close to the black hole (BH). However, the formation, structure, and dynamics of such truncated disks are poorly constrained due to the complexity of the thermodynamic, magnetic, and radiative processes involved. We present the first radiation-transport two-temperature general relativistic magnetohydrodynamic (GRMHD) simulations of truncated disks radiating at ~35% of the Eddington luminosity with and without large-scale poloidal magnetic flux. We demonstrate that when a geometrically thin accretion disk is threaded by large-scale net poloidal magnetic flux, it self-consistently transitions at small radii into a two-phase medium of cold gas clumps floating through a hot, magnetically dominated corona. This transition occurs at a well-defined truncation radius determined by the distance out to which the disk is saturated with magnetic flux. The average ion and electron temperatures in the semiopaque corona reach, respectively, $T_i$ ≳ 10 10 K and $T_e$ ≳ 5 × 10 8 K. The system produces radiation, powerful collimated jets, and broader winds at the total energy efficiency exceeding 90%, the highest ever energy extraction efficiency from a spinning BH by a radiatively efficient flow in a GRMHD simulation. This is consistent with jetted ejections observed during XRB outbursts. The two-phase medium may naturally lead to broadened iron line emission observed in the hard state.

79 ASTRONOMY AND ASTROPHYSICS↗

BAWLD-CH 4 : a comprehensive dataset of methane fluxes from boreal and arctic ecosystems

Methane (CH 4 ) emissions from the boreal and arctic region are globally significant and highly sensitive to climate change. There is currently a wide range in estimates of high-latitude annual CH 4 fluxes, where estimates based on land cover inventories and empirical CH 4 flux data or process models (bottom-up approaches) generally are greater than atmospheric inversions (top-down approaches). A limitation of bottom-up approaches has been the lack of harmonization between inventories of site-level CH 4 flux data and the land cover classes present in high-latitude spatial datasets. Here we present a comprehensive dataset of small-scale, surface CH 4 flux data from 540 terrestrial sites (wetland and non-wetland) and 1247 aquatic sites (lakes and ponds), compiled from 189 studies. The Boreal–Arctic Wetland and Lake Methane Dataset (BAWLD-CH 4 ) was constructed in parallel with a compatible land cover dataset, sharing the same land cover classes to enable refined bottom-up assessments. BAWLD-CH 4 includes information on site-level CH 4 fluxes but also on study design (measurement method, timing, and frequency) and site characteristics (vegetation, climate, hydrology, soil, and sediment types, permafrost conditions, lake size and depth, and our determination of land cover class). The different land cover classes had distinct CH 4 fluxes, resulting from definitions that were either based on or co-varied with key environmental controls. Fluxes of CH 4 from terrestrial ecosystems were primarily influenced by water table position, soil temperature, and vegetation composition, while CH 4 fluxes from aquatic ecosystems were primarily influenced by water temperature, lake size, and lake genesis. Models could explain more of the between-site variability in CH 4 fluxes for terrestrial than aquatic ecosystems, likely due to both less precise assessments of lake CH 4 fluxes and fewer consistently reported lake site characteristics. Analysis of BAWLD-CH 4 identified both land cover classes and regions within the boreal and arctic domain, where future studies should be focused, alongside methodological approaches. Overall, BAWLD-CH 4 provides a comprehensive dataset of CH 4 emissions from high-latitude ecosystems that are useful for identifying research opportunities, for comparison against new field data, and model parameterization or validation.

54 ENVIRONMENTAL SCIENCES↗

An Investigation of Differential Deposition for Figure Corrections in Full-Shell Grazing-Incidents X-Ray Optics

We are investigating differential deposition as a way of correcting small figure errors inside full-shell grazing-incidence x-ray optics. The optics in our study are fabricated using the electroformed-nickel-replication technique, and the figure errors arise from fabrication errors in the mandrel, from which the shells are replicated, as well as errors induced during the electroforming process. Combined, these give sub-micron-scale figure deviations which limit the angular resolution of the optics to approx. 10 arcsec. Sub-micron figure errors can be corrected by selectively depositing (physical vapor deposition) material inside the shell. The requirements for this filler material are that it must not degrade the ultra-smooth surface finish necessary for efficient x-ray reflection (approx. 5 A rms), and must not be highly stressed. In addition, a technique must be found to produce well controlled and defined beams within highly constrained geometries, as some of our mirror shells are less than 3 cm in diameter.

Gubarev, Mikhail V.↗

Broadening of Cloud Droplet Spectra through Eddy Hopping: Turbulent Entraining Parcel Simulations

This paper discusses the effects of cloud turbulence, turbulent entrainment, and entrained cloud condensation nuclei (CCN) activation on the evolution of the cloud droplet size spectrum. We simulate an ensemble of idealized turbulent cloud parcels that are subject to entrainment events modeled as a random process. Entrainment events, subsequent turbulent mixing inside the parcel, supersaturation fluctuations, and the resulting stochastic droplet activation and growth by condensation are simulated using a Monte Carlo scheme. Quantities characterizing the turbulence intensity, entrainment rate, CCN concentration, and the mean fraction of environmental air entrained in an event are all specified as independent external parameters. Cloud microphysics is described by applying Lagrangian particles, the so-called superdroplets. These are either unactivated CCN or cloud droplets that grow from activated CCN. The model accounts for the addition of environmental CCN into the cloud by entraining eddies at the cloud edge. Turbulent mixing of the entrained dry air with cloudy air is described using the classical linear relaxation to the mean model. We show that turbulence plays an important role in aiding entrained CCN to activate, and thus broadening the droplet size distribution. These findings are consistent with previous large-eddy simulations (LESs) that consider the impact of variable droplet growth histories on the droplet size spectra in small cumuli. Lastly, the scheme developed in this work is ready to be used as a stochastic subgrid-scale scheme in LESs of natural clouds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Global Data Analysis for Representing Sediment and Particulate Organic Carbon Yield in Earth System Models

Although sediment yield (SY) from water erosion is ubiquitous and its environmental consequences are well recognized, its impacts on the global carbon cycle remain largely uncertain. This knowledge gap is partly due to the lack of soil erosion modeling in Earth System Models (ESMs), which are important tools used to understand the global carbon cycle and explore its changes. As such, this study analyzed sediment and particulate organic carbon yield (CY) data from 1081 and 38 small catchments (0.1-200 km 2 ), respectively, in different environments across the globe. Using multiple statistical analysis techniques, we explored environmental factors and hydrological processes important for SY and CY modeling in ESMs. Our results show clear correlations of high SY with traditional agriculture, seismicity and heavy storms, as well as strong correlations between SY and annual peak runoff. These highlight the potential limitation of SY models that represent only interrill and rill erosion because shallow overland flow and rill flow have limited transport capacity due to their hydraulic geometry to produce high SY. Further, our results suggest that SY modeling in ESMs should be implemented at the event scale to produce the catastrophic mass transport during episodic events. Several environmental factors such as seismicity and land management that are often not considered in current catchment-scale SY models can be important in controlling global SY. Our analyses show that SY is likely the primary control on CY in small catchments and a statistically significant empirical relationship is established to calculate SY and CY jointly in ESMs.

54 ENVIRONMENTAL SCIENCES↗

A network model for natural ventilation simulation in deep buried underground structures

The study of underground natural ventilation opportunities has become increasingly significant in recent years with its promise of wide application in underground structures such as underground hydro power stations, metro stations, underground parking and laboratories. It is recognized that deployment of natural ventilation constitutes a passive technology that can lead to significant energy conservation if applied judiciously. This paper focuses on underground buildings that are buried deeply and typically consist of an underground complex network of connected structures. The other characteristic is that these structures house machinery and devices that generate heat, leading to elevated internal air temperatures. Combined with the deep location, it implies that buoyancy forces are significant which make natural ventilation through vertical shaft openings a viable option. These characteristics demand a study of the heat transfer processes between ambient conditions, soil and underground buildings. In this paper, we present a dynamic flow network model with loops for multizone airflow and apply it to deep buried underground structures considering the dominant heat transfer characteristics, not only through the elements of the network but also the heat exchange with the envelope and adjacent soil mass. Finally, a small-scale experiment of occurring airflow is conducted and compared with the outcomes of the dynamic simulation of the proposed model. The comparison serves as validation and illustration of the application potential of the network model for natural ventilation investigation and consecutive optimization of its use in underground buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Internal Conversion and Vibrational Energy Redistribution in Chlorophyll A

For this research, we have computationally investigated the role of intramolecular vibrational modes in determining nonradiative relaxation pathways of photoexcited electronic states in isolated chlorophyll A (ChlA) molecules. To simulate the excited state relaxation from the initially excited Soret state to the lowest excited state Q y , the approach of nonadiabatic excited state molecular dynamics has been adopted. The intramolecular vibrational energy relaxation and redistribution that accompany the electronic internal conversion process is followed by analyzing the excited state trajectories in terms of the ground state equilibrium normal modes. The time dependence of the normal mode velocities is determined by projecting instantaneous Cartesian velocities onto the normal mode vectors. Our analysis of the time evolution of the average mode energies uncovers that only a small subset of the medium-to-high frequency normal modes actively participate in the electronic relaxation processes. These active modes are characterized by the highest overlap with the nonadiabatic coupling vectors (NACRs) during the electronic transitions. Further statistical analysis of the nonadiabatic transitions reveals that the electronic and vibrational energy relaxation occurs via two distinct pathways with significantly different time scales on which the hopping from Soret to Q x occurs thereby dictating the overall dynamics. Furthermore, the NACRs corresponding to each of the transitions have been consistently found to be predominantly similar to a set of normal modes that vary depending upon the transition and the identified categories. Each pathway exhibits a differential time scale of energy transfer and also a differential set of predominant active modes. Lastly, our present analysis can be considered as a general approach allowing identification of a reduced subset of specific vibrational coordinates associated with nonradiative relaxation pathways. Therefore, it represents an adequate prior strategy that can particularly facilitates mixed quantum-classical approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Deep-Learning Interatomic Potential Connects Molecular Structural Ordering to the Macroscale Properties of Polyacrylonitrile

Polyacrylonitrile (PAN) is an important commercial polymer, bearing atactic stereochemistry resulting from nonselective radical polymerization. As such, an accurate, fundamental understanding of governing interactions among PAN molecular units is indispensable for advancing the design principles of final products at reduced processability costs. While ab initio molecular dynamics (AIMD) simulations can provide the necessary accuracy for treating key interactions in polar polymers, such as dipole–dipole interactions and hydrogen bonding, and analyzing their influence on the molecular orientation, their implementation is limited to small molecules only. Herein, we show that the neural network interatomic potentials (NNIPs) that are trained on the small-scale AIMD data (acquired for oligomers) can be efficiently employed to examine the structures and properties at large scales (polymers). NNIP provides critical insight into intra- and interchain hydrogen-bonding and dipolar correlations and accurately predicts the amorphous bulk PAN structure validated by modeling the experimental X-ray structure factor. Furthermore, the NNIP-predicted PAN properties, such as density and elastic modulus, are in good agreement with their experimental values. Overall, the trend in the elastic modulus is found to correlate strongly with the PAN structural orientations encoded in the Hermans orientation factor. In conclusion, this study enables the ability to predict the structure–property relations for PAN and analogues with sustainable ab initio accuracy across scales.

36 MATERIALS SCIENCE↗

Microjetting from grooved surfaces in metallic samples subjected to laser driven shocks

When a shock wave propagating in a solid sample reflects from a free surface, geometrical effects predominantly governed by the roughness and defects of that surface may lead to the ejection of tiny jets that may breakup into high velocity, approximately micrometer-size fragments. This process referred to as microjetting is a major safety issue for engineering applications such as pyrotechnics or armour design. Thus, it has been widely studied both experimentally, under explosive and impact loading, and theoretically. In this paper, microjetting is investigated in the specific loading conditions associated to laser shocks: very short duration of pressure application, very high strain rates, small spatial scales. Material ejection from triangular grooves in the free surface of various metallic samples is studied by combining transverse optical shadowgraphy and time-resolved velocity measurements. The influences of the main parameters (groove angle, shock pressure, nature of the metal) on jet formation and ejection velocity are quantified, and the results are compared to theoretical estimates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Constant-complexity stochastic simulation algorithm with optimal binning

At the molecular level, biochemical processes are governed by random interactions between reactant molecules, and the dynamics of such systems are inherently stochastic. When the copy numbers of reactants are large, a deterministic description is adequate, but when they are small, such systems are often modeled as continuous-time Markov jump processes that can be described by the chemical master equation. Gillespie’s Stochastic Simulation Algorithm (SSA) generates exact trajectories of these systems, but the amount of computational work required for each step of the original SSA is proportional to the number of reaction channels, leading to computational complexity that scales linearly with the problem size. The original SSA is therefore inefficient for large problems, which has prompted the development of several alternative formulations with improved scaling properties. We describe an exact SSA that uses a table data structure with event time binning to achieve constant computational complexity with respect to the number of reaction channels for weakly coupled reaction networks. We present a novel adaptive binning strategy and discuss optimal algorithm parameters. We compare the computational efficiency of the algorithm to existing methods and demonstrate excellent scaling for large problems. This method is well suited for generating exact trajectories of large weakly coupled models, including those that can be described by the reaction-diffusion master equation that arises from spatially discretized reaction-diffusion processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DISCOVERY OF SMALL-SCALE SPIRAL STRUCTURES IN THE DISK OF SAO 206462 (HD 135344B): IMPLICATIONS FOR THE PHYSICAL STATE OF THE DISK FROM SPIRAL DENSITY WAVE THEORY

We present high-resolution, H-band imaging observations, collected with Subaru/HiCIAO, of the scattered light from the transitional disk around SAO 206462 (HD 135344B). Although previous sub-mm imagery suggested the existence of a dust-depleted cavity at r {<=} 46 AU, our observations reveal the presence of scattered light components as close as 0.''2 ({approx} 28 AU) from the star. Moreover, we have discovered two small-scale spiral structures lying within 0.''5 ({approx} 70 AU). We present models for the spiral structures using the spiral density wave theory, and derive a disk aspect ratio of h {approx} 0.1, which is consistent with previous sub-mm observations. This model can potentially give estimates of the temperature and rotation profiles of the disk based on dynamical processes, independently from sub-mm observations. It also predicts the evolution of the spiral structures, which can be observable on timescales of 10-20 years, providing conclusive tests of the model. While we cannot uniquely identify the origin of these spirals, planets embedded in the disk may be capable of exciting the observed morphology. Assuming that this is the case, we can make predictions on the locations and, possibly, the masses of the unseen planets. Such planets may be detected by future multi-wavelength observations.

79 ASTRONOMY AND ASTROPHYSICS↗

Heat transport in silicon from first-principles calculations

Using harmonic and anharmonic force constants extracted from density functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First, from the harmonic, cubic, and quartic force constants, we construct a force field for molecular dynamics. It is exact in the limit of small atomic displacements and thus does not suffer from inaccuracies inherent in semiempirical potentials such as Stillinger-Weber's. By using the Green-Kubo formula and molecular dynamics simulations, we extract the bulk thermal conductivity. This method is accurate at high temperatures where three-phonon processes need to be included to higher orders, but may suffer from size scaling issues. Next, we use perturbation theory (Fermi golden rule) to extract the phonon lifetimes and compute the thermal conductivity κ from the relaxation-time approximation. This method is valid at most temperatures, but will overestimate κ at very high temperatures, where higher-order processes neglected in our calculations also contribute. As a test, these methods are applied to bulk crystalline silicon, and the results are compared and differences are discussed in more detail. The presented methodology paves the way for a systematic approach to model heat transport in solids using multiscale modeling, in which the relaxation time due to anharmonic three-phonon processes is calculated quantitatively, in addition to the usual harmonic properties such as phonon frequencies and group velocities. As a result it also allows the construction of an accurate bulk interatomic potentials database.

36 MATERIALS SCIENCE↗

Volumetric additive manufacturing via tomographic reconstruction

Additive manufacturing promises enormous geometrical freedom and the potential to combine materials for complex functions. The speed, geometry, and surface quality limitations of additive processes are linked to their reliance on material layering. We demonstrated concurrent printing of all points within a three-dimensional object by illuminating a rotating volume of photosensitive material with a dynamically evolving light pattern. We printed features as small as 0.3 millimeters in engineering acrylate polymers and printed soft structures with exceptionally smooth surfaces into a gelatin methacrylate hydrogel. Our process enables us to construct components that encase other preexisting solid objects, allowing for multimaterial fabrication. We developed models to describe speed and spatial resolution capabilities and demonstrated printing times of 30 to 120 seconds for diverse centimeter-scale objects.

42 ENGINEERING↗

Development of Enabling Technologies for Chemical Looping Combustion and Chemical Looping with Oxygen Uncoupling (Final Report)

This report summarizes results from the project, “Development of Enabling Technologies for Chemical Looping Combustion and Chemical Looping with Oxygen Uncoupling,” which evaluated several aspects of dual fluidized bed chemical looping combustion and chemical looping with oxygen uncoupling (CLOU). The objective was to provide tools and enabling technologies to help advance fluidized bed chemical looping technology to pilot, demonstration and commercial scale. One focus area is oxygen carriers, which are key to chemical looping combustion. The copper oxygen carrier-coal ash system was systematically evaluated through a combination of thermodynamic modeling and lab-scale experiments, taking into consideration different oxygen carrier support materials and coal types. A method of mapping “safe” and “risk” zones for different combinations was established, and recommendations for target conditions are provided. In addition, a simple solution for limiting negative influence of some coal ashes, namely adding small amounts of calcium to the system, is proposed. In addition, a novel process for recovering and recycling copper from spent oxygen carriers is proposed. A new approach for design and operation of loop seals in a CLOU system was developed, and involves distinct gas injection points and a short horizontal section to help control the fate of the fluidizing gases. For the air-to-fuel reactor loop seal, the upstream side is fluidized with air, ideally input into the side rather than into the bottom, which prevents uncoupling (reduction) of the oxygen carrier before entering the fuel reactor. Also, alternative for separating oxygen carrier particles and gas in circulating fluidized bed-based chemical looping system is proposed. A new reduced reaction scheme for conversion of coal in copper-based CLOU was developed and implemented into CPFD Software’s Barracuda VR package. The resulting model provides higher fidelity than the baseline, especially when it comes to minor reactions that are part of the overall combustion environment. For in-reactor heat extraction, it was determined in this project that the best way to do that in a dual circulating fluidized-bed system is through heat exchange low in the air reactor. The air reactor is the hotter of the two and for a fast-fluidized circulating bed, the lower, more dense section has a higher heat transfer coefficient and offers more consistent particle-wall contact since it doesn’t have the splashing behavior the top of the bed does. It was determined that just the wall surface area in the lower quarter to third of the air reactor is sufficient to control temperatures in both reactors. Finally, consideration was given to a new concept for CLC, which involves a staged fuel reactor with a different type of oxygen carrier in each stage.

01 COAL, LIGNITE, AND PEAT↗

Global Hydrologic Cycle

One of the major scientific questions in hydrology is: Can remote sensing data be used effectively with models to improve our understanding of hydrologic processes? Virtually all hydrologic models, with only a few exceptions, were designed to interface with conventional point data. These models must be modified or new ones developed to be compatible with remote sensing capabilities (areal coverage, high spatial resolution, repetitiveness, etc.). A comprehensive program of development and testing of these models at various application scales ranging from flash flood modeling and small tributary streams to continental size general circulation models must be carried out.

Rango, A.↗

Discovery of Small-Scale Spiral Structures in the Disk of SAO 206462 (HD 135344B)(exp 1): Implications for the Physical State of the Disk from Spiral Density Wave Theory

We present high-resolution, H-band, imaging observations, collected with Subaru /HiCIAO, of the scattered light from the transitional disk around SAO 206462 (HD 1353448). Although previous sub-mm imagery suggested the existence of the dust-depleted cavity at r <= 46 AU, our observations reveal the presence of scattered light components as close as O".2 (approx 28 AU) from the star. Moreover , we have discovered two small-scale spiral structures lying within 0".5 (approx 70 AU). We present models for the spiral structures using the spiral density wave theory, and derive a disk aspect ratio of h approx. 0.1, which is consistent with previous sub-mm observations. This model can potentially give estimates of the temperature and rotation profiles of the disk based on dynamical processes. independently from sub-nun observations. It also predicts the evolution of the spiral structures, which can be observable on timescales of 10-20 years, providing conclusive tests of the model. While we cannot uniquely identify the origin of these spirals, planets embedded in the disk may be capable of exciting the observed morphology. Assuming that this is the case, we can make predictions on the locations and, possibly, the masses of the unseen planets. Such planets may be detected by future multi-wavelengths observations,

Muto, T.↗

Discovery of Small-Scale Spiral Structures in the Disk of SAO 206462 (HD 135344B): Implications for the Physical State of the Disk from Spiral Density Wave Theory

We present high-resolution, H-band, imaging observations, collected with Subaru/HiCIAO, of the scattered light from the transitional disk around SAO 206462 (HD 135344B). Although previous sub-mm imagery suggested the existence of the dust-depleted cavity at r approximates 46 AU, our observations reveal the presence of scattered light components as close as 0".2 (approx 28 AU) from the star. Moreover, we have discovered two small-scale spiral structures lying within 0".5 (approx 70 AU). We present models for the spiral structures using the spiral density wave theory, and derive a disk aspect ratio of h approx 0.1, which is consistent with previous sub-mm observations. This model can potentially give estimates of the temperature and rotation profiles of the disk based on dynamical processes, independently from sub-mm observations. It also predicts the evolution of the spiral structures, which can be observable on timescales of 10-20 years, providing conclusive tests of the model. While we cannot uniquely identify the origin of these spirals, planets embedded in the disk may be capable of exciting the observed morphology. Assuming that this is the case, we can make predictions on the locations and, possibly, the masses of the unseen planets. Such planets may be detected by future multi-wavelengths observations.

Grady, C. A.↗