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At least 1,729 records · Page 96

Near-infrared light from Venus' nightside - A spectroscopic analysis

The near-IR spectra of the Venus nightside emission are here simulated by means of a radiative transfer code that allows for emission, absorption, and scattering by atmospheric gases and particles. An effort is made to assess the adequacy of current gas data bases in simulating Venus' nightside near-IR spectra and, within these limitations, to derive information on gas abundances below the main clouds and these clouds' optical thickness. It is in this way established that the HITRAN data base for the permitted transitions of CO2 is completely inadequate for simulating the Venus nightside near-IR emissions.

Pollack, James B.↗

Ultrafast Events in Electrocyclic Ring-Opening Reactions

Electrocyclic reactions are characterized by the concerted formation and cleavage of multiple σ and π bonds in a molecular system and have been extensively studied since they were introduced by Robert Burns Woodward and Roald Hoffmann in 1965. Recent advances and the integration of time-resolved experiments and nonadiabatic quantum molecular dynamics simulations have transformed the traditional understanding of electrocyclic reactions beyond the Woodward–Hoffmann rules. In this review, we focus on recent studies of 1,3-cyclohexadiene and two of its derivatives, α-phellandrene and α-terpinene, to shed light on the underlying mechanisms of electrocyclic photochemical reactions. We highlight recent progress in ultrafast electron diffraction techniques and the simulation approach of ab initio multiple spawning. Together, these approaches can elucidate molecular structure dynamics from femtosecond to picosecond timescales as well as nuclear and electronic responses at conical intersections.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The relative entropy is fundamental to adaptive resolution simulations

Adaptive resolution techniques are powerful methods for the efficient simulation of soft matter systems in which they simultaneously employ atomistic and coarse-grained (CG) force fields. In such simulations, two regions with different resolutions are coupled with each other via a hybrid transition region, and particles change their description on the fly when crossing this boundary. Here we show that the relative entropy, which provides a fundamental basis for many approaches in systematic coarse-graining, is also an effective instrument for the understanding of adaptive resolution simulation methodologies. We demonstrate that the use of coarse-grained potentials which minimize the relative entropy with respect to the atomistic system can help achieve a smoother transition between the different regions within the adaptive setup. Furthermore, we derive a quantitative relation between the width of the hybrid region and the seamlessness of the coupling. Our results do not only shed light on the what and how of adaptive resolution techniques but will also help setting up such simulations in an optimal manner.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Impact of anatomical fractionation of corn stover on hammer mill throughput and energy consumption

The goal of this Case Study was to quantify the impacts of variable moisture and ash on hammer mill throughput and energy consumption and on loss of very wet stover that causes failures in the first stage grinder and that are not able to be fed to conversion, as compared to a status quo Base Case system. Also considered was convertible carbohydrate content (minimum total carbohydrate specification) and maximum ash content and the delivered feedstock cost impacts of not being able to feed stover not meeting the total carbohydrate specification to the conversion reactor. Laboratory data on the impacts of moisture content and tissue fraction on throughput and energy consumption in a stage 2 hammer mill were received from FCIC Subtask 5.1. Additional air classifier throughput, energy consumption and separation efficiency data were obtained from FCIC Subtask 5.1 for the new air classifier, which has three exit streams (lights, middle and heavies). These data were utilized to develop the necessary response surface equations to perform throughput analysis using discrete event simulation. Because the ash contents and particle sizes had not been analyzed in the laboratory at the time of the model runs, we assumed that the ash distributed proportionally with total mass into the lights and heavies in an air classifier having two exit streams (lights and heavies) and that the lights fraction from the air classifier was not removed. Key takeaways from this Case Study are that due to lower energy consumption, it is more cost effective to hammer mill fractionated corn stover tissues than whole stover. Reduction of grinding energy was significant and may possibly be connected to particle-particle interactions in the grinder that lead to increased residence time of leaves and husks, resulting in decreased throughput and higher generation of fines when milling whole stover. While we did not see significant impacts to throughput, this was due to moisture failures of the first stage grinder in each system dominating failures and downtime. The operating cost savings of reduced grinding energy savings in the second stage hammer mills alone was high enough to offset the added capital cost of the air classifier and extra grinding line.

09 BIOMASS FUELS↗

Impact of Anatomical Fractionation of Corn Stover on Hammer Mill Throughput and Energy Consumption

The goal of this Case Study was to quantify the impacts of variable moisture and ash on hammer mill throughput and energy consumption and on loss of very wet stover that causes failures in the first stage grinder and that are not able to be fed to conversion, as compared to a status quo Base Case system. Also considered was convertible carbohydrate content (minimum total carbohydrate specification), maximum ash content and the delivered feedstock cost impacts of not being able to feed stover that did not meet the total carbohydrate specification to the conversion reactor. Laboratory data on the impacts of moisture content and tissue fraction on throughput and energy consumption in a stage 2 hammer mill were received from FCIC Subtask 5.1: Preprocessing, Corn Stover Preprocessing (Neal Yancey and Sergio Hernandez, INL). Additional air classifier throughput, energy consumption and separation efficiency data were obtained from FCIC Subtask 5.1 (Neal Yancey, INL) for the new air classifier, which has three exit streams (lights, middle and heavies). These data were utilized to develop the necessary response surface equations to perform throughput analysis using discrete event simulation. Because the ash contents and particle sizes had not been analyzed in the laboratory at the time of the model runs, we assumed that the ash distributed proportionally with total mass into the lights and heavies in an air classifier having two exit streams (lights and heavies) and that the lights fraction from the air classifier was not removed.

ash content↗

Mechanism of Antiferroelectricity in Polycrystalline ZrO 2

The size and electric field dependent induction of polarization in antiferroelectric ZrO 2 is the key to several technological applications that are unimaginable a decade ago. However, the lack of a deeper understanding of the mechanism hinders progress. Molecular dynamics simulations of polycrystalline ZrO 2 , based on machine-learned interatomic forces with near ab initio quality, shed light on the fundamental mechanism of the size effect on the transition fields. Stress in the oxygen sublattice is the most important factor. The so constructed interatomic forces allow the calculation of the transition fields as a function of the ZrO 2 film thickness and predict the ferroelectricity at large thickness. The simulation results are validated with electrical and piezo response force microscopy measurements. The results allow a clear interpretation of the properties of the double-hysteresis loops as well as the construction of the free energy landscape of ZrO 2 grains.

36 MATERIALS SCIENCE↗

Simulations of Seasonal and Latitudinal Variations in Leaf Inclination Angle Distribution: Implications for Remote Sensing

The leaf inclination angle distribution (LAD) is an important characteristic of vegetation canopy structure affecting light interception within the canopy. However, LADs are difficult and time consuming to measure. To examine possible global patterns of LAD and their implications in remote sensing, a model was developed to predict leaf angles within canopies. Canopies were simulated using the SAIL radiative transfer model combined with a simple photosynthesis model. This model calculated leaf inclination angles for horizontal layers of leaves within the canopy by choosing the leaf inclination angle that maximized production over a day in each layer. LADs were calculated for five latitude bands for spring and summer solar declinations. Three distinct LAD types emerged: tropical, boreal, and an intermediate temperate distribution. In tropical LAD, the upper layers have a leaf angle around 35 with the lower layers having horizontal inclination angles. While the boreal LAD has vertical leaf inclination angles throughout the canopy. The latitude bands where each LAD type occurred changed with the seasons. The different LADs affected the fraction of absorbed photosynthetically active radiation (fAPAR) and Normalized Difference Vegetation Index (NDVI) with similar relationships between fAPAR and leaf area index (LAI), but different relationships between NDVI and LAI for the different LAD types. These differences resulted in significantly different relationships between NDVI and fAPAR for each LAD type. Since leaf inclination angles affect light interception, variations in LAD also affect the estimation of leaf area based on transmittance of light or lidar returns.

Seasonal↗

Electrostatic Wave Generation and Transverse Ion Acceleration by Alfvenic Wave Components of BBELF Turbulence

We present results here from 2.5-D particle-in-cell simulations showing that the electrostatic (ES) components of broadband extremely low frequency (BBELF) waves could possibly be generated by cross-field plasma instabilities driven by the relative drifts between the heavy and light ion species in the electromagnetic (EM) Alfvenic component of the BBELF waves in a multi-ion plasma. The ES components consist of ion cyclotron as well as lower hybrid modes. We also demonstrate that the ES wave generation is directly involved in the transverse acceleration of ions (TAI) as commonly measured with the BBELF wave events. The heating is affected by ion cyclotron resonance in the cyclotron modes and Landau resonance in the lower hybrid waves. In the simulation we drive the plasma by the transverse electric field, E(sub y), of the EM waves; the frequency of E(sub y), omega(sub d), is varied from a frequency below the heavy ion cyclotron frequency, OMEGA(sub h), to below the light ion cyclotron frequency, OMEGA(sub i). We have also performed simulations for E(sub y) having a continuous spectrum given by a power law, namely, |Ey| approx. omega(sub d) (exp -alpha), where the exponent alpha = _, 1, and 2 in three different simulations. The driving electric field generates polarization and ExB drifts of the ions and electrons. When the interspecies relative drifts are sufficiently large, they drive electrostatic waves, which cause perpendicular heating of both light and heavy ions. The transverse ion heating found here is discussed in relation to observations from Cluster, FAST and Freja.

Singh, Nagendra↗

Flash LIDAR Emulator for HIL Simulation

NASA's Autonomous Landing and Hazard Avoidance Technology (ALHAT) project is building a system for detecting hazards and automatically landing controlled vehicles safely anywhere on the Moon. The Flash Light Detection And Ranging (LIDAR) sensor is used to create on-the-fly a 3D map of the unknown terrain for hazard detection. As part of the ALHAT project, a hardware-in-the-loop (HIL) simulation testbed was developed to test the data processing, guidance, and navigation algorithms in real-time to prove their feasibility for flight. Replacing the Flash LIDAR camera with an emulator in the testbed provided a cheaper, safer, more feasible way to test the algorithms in a controlled environment. This emulator must have the same hardware interfaces as the LIDAR camera, have the same performance characteristics, and produce images similar in quality to the camera. This presentation describes the issues involved and the techniques used to create a real-time flash LIDAR emulator to support HIL simulation.

Brewster, Paul F.↗

Light as a chronobiologic countermeasure for long-duration space operations

Long-duration space missions require adaptation to work-rest schedules which are substantially shifted with respect to earth. Astronauts are expected to work in two-shift operations and the environmental synchronizers (zeitgebers) in a spacecraft differ significantly from those on earth. A study on circadian rhythms, sleep, and performance was conducted by exposing four subjects to 6 deg head-down tilt bedrest (to simulate the effects of the weightless condition) and imposing a 12-h shift (6 h delay per day for two days). Bright light was tested in a cross-over design as a countermeasure for achieving faster resynchronization and regaining stable conditions for sleep and circadian rhythmicity. Data collection included objective sleep recording, temperature, heart rate, and excretion of hormones and electrolytes as well as performance and responses to questionnaires. Even without a shift in the sleep-wake cycle, the sleep quantity, circadian amplitudes and 24 h means decreased in many functions under bedrest conditions. During the shift days, sleepiness and fatigue increased, and alertness decreased. However, sleep quantity was regained, and resynchronization was completed within seven days after the shift for almost all functions, irrespective of whether light was administered during day-time or night-time hours. The time of day of light exposure surprisingly appeared not to have a discriminatory effect on the resynchronization speed under shift and bedrest conditions. The results indicate that simulated weightlessness alters circadian rhythms and sleep, and that schedule changes induce additional physiological disruption with decreased subjective alertness and increased fatigue. Because of their operational implications, these phenomena deserve additional investigation.

Samel, Alexander↗

The First Habitable-zone Earth-sized Planet from TESS. III. Climate States and Characterization Prospects for TOI-700 d

We present self-consistent three-dimensional climate simulations of possible habitable states for the newly discovered habitable-zone Earth-sized planet TOI-700 d. We explore a variety of atmospheric compositions, pressures, and rotation states for both ocean-covered and completely desiccated planets in order to assess the planet’s potential for habitability. For all 20 of our simulated cases, we use our climate model outputs to synthesize transmission spectra, combined-light spectra, and integrated broadband phase curves. These climatologically informed observables will help the community assess the technological capabilities necessary for future characterization of this planet—as well as similar transiting planets discovered in the future—and will provide a guide for distinguishing possible climate states if one day we do obtain sensitive spectral observations of a habitable planet around an M star. We find that TOI-700 d is a strong candidate for a habitable world and can potentially maintain temperate surface conditions under a wide variety of atmospheric compositions. Unfortunately, the spectral feature depths from the resulting transmission spectra and the peak flux and variations from our synthesized phase curves for TOI-700 d do not exceed 10 ppm. This will likely prohibit the James Webb Space Telescope from characterizing its atmosphere; however, this motivates the community to invest in future instrumentation that perhaps can one day reveal the true nature of TOI-700 d and to continue to search for similar planets around less distant stars.

79 ASTRONOMY AND ASTROPHYSICS↗

Photoconductivity of high voltage space insulating materials: Measurements with metal electrodes

The electrical conductivities of high voltage insulating materials were measured in the dark and under various intensities of illumination. The materials investigated included FEP Teflon, Kapton-H, fused quartz, and parylene. Conductivities were determined as functions of temperature between 22 and 100 C and light intensity between 0 and 2.5 kW/m2. The thickness dependence of the conductivity was determined for Teflon and Kapton, and the influence of spectral wavelengths on the conductivity was determined in several cases. All measurements were made in a vacuum to simulate a space environment, and all samples had metallic electrodes. The conductivity of Kapton was permanently increased by exposure to light; changes as great as five orders of magnitude were observed after six hours of illumination.

Coffey, H. T.↗

Simulation of Direct-Drive Hybrid Using Two Opposed Beams for Inertial Fusion Energy

Xcimer Energy is working to deliver high levels of laser light at the costs required for applications in fusion energy. The architecture of their integrated laser system is unique, in that it naturally supports a target which is illuminated by two opposed beams, and in a manner that can readily complement a reactor. This INFUSE proposal was submitted to investigate a target concept termed the Direct-Drive Hybrid or DDH, and make special use of radiation hydrodynamic simulations and expertise available to the Laboratory for Laser Energetics. The associated capabilities are unique to the field, and take great advantage of investments and advances made by the DOE and DOD over many decades. The primary goals were to stand up the DDH design in calculations for the first time, study and refine the concept, and provide the scientific basis for understanding and projecting proposals by Xcimer Energy. The main accomplishments have been summarized below.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Comparing Thick Target Neutron Yield Calculations for Alphas on F-19 using MCNP6 1.1 Beta with TENDL 2012 Libraries

Because of the heritage of MCNPX, the first production release of MCNP6{sup TM} used physics models, instead of ACE (A Compact Evaluated Nuclear Data File) formatted libraries, for simulating the transport of alpha particles at all energies, as MCNPX could not yet read ACE formatted light ion libraries. For non-Coulombic interactions, the physics models have suggested minimums of ∼ 20-200 MeV. The first production release of MCNP6, MCNP6{sup TM} 1.0, was still capable of transporting alphas to low energies; however, the physics models resulted in poor prediction of inelastic reactions at energies below the suggested minimums. This poorer prediction at low energies resulted in orders of magnitude lower neutron yields for events resulting from light ion interactions at low energies. For example, F-19(α,n)Na-22 from U-234 decay in UF{sub 6} produced poor neutron production results. Modeling these types of interactions correctly is vital for signal analysis for nonproliferation safeguards and nuclear security as well as for correctly characterizing source terms for radiation protection and shielding calculations. The TALYS computer code was developed to simulate nuclear reactions involving neutrons, photons, protons, deuterons, tritons, alphas and He-3 particles, in the 1 keV - 200 MeV energy range. TENDL is a nuclear data library, which provides the output of the TALYS nuclear model code system for direct use in applications (i.e. ACE formatted cross sections). Since 2008, TENDL had publicly provided ACE formatted libraries for alpha transport; however, not until the release of MCNP6{sup TM} 1.1 beta, had MCNP6 publicly possessed the capability to read such libraries. At the Radiation Protection and Shielding Division topical meeting in 2014, initial testing of MCNP6 1.1 beta showed that MCNP6 using TENDL 2012 resulted in poor prediction when compared to the compilation of experiment data provided in R. Heaton et al. Further comparisons for PuBe sources, using the MCNP6 1.1 beta spontaneous decay alpha feature coupled with alpha transport, were also given in the winter American Nuclear Society meeting in 2014, where the results showed large discrepancies with measured data. For F-19(α,n)Na-22 interactions, the R. Heaton et al. paper is a conglomeration of several important references; and the data provided by R. Heaton et al. used a numerical fit of the excitation function provided by Norman et al.. Norman et al. has recently published their (α,n) thick target yield data for PbF{sub 2} in tabular form, backing out the thick target yields of F-19(α,n)Na-22 and computing F{sub 2} and UF{sub 6} thick target neutron yields (as supplements to the PbF{sub 2} data). Here we compared measured thick target yields of E. B. Norman et al. to MCNP6 1.1 beta using TENDL 2012 libraries. Deterministically backing out the thick target yield from measured values involves using the stopping power. MCNP uses either the SPAR code or an interpolation of the Spar code and Bethe-Boch formula for computing stopping powers. As a result one may believe that these separate methods will arrive at separate thick target yields independent of the production cross section. In our MCNP calculations, we simulated the alpha until the alpha completely stopped in the medium. The energy loss in the condensed history algorithm is not continuous but discrete and related to the stopping powers. Because the neutron production yield is energy dependent, the energy loss dictates the emission of secondary neutrons; and therefore the difference in stopping powers used may have some slight effect on the yield difference. For this study, we chose to use the default condensed history algorithm setup, while future studies should address tightening steps in the condensed history algorithm to prove whether or not choice of stopping power actually matters. The fact that all 5 evaluated isotopic compositions resulted in different thick target yield percent differences does warrant this type of investigation. A typical user may not be only interested in integral emission, taking 10 s to 100 s of processor hours to simulate, but rather a timely generation of the spectra. Such an application would require biasing the production of secondaries from alpha sources such that millions of secondaries could be produced, emulating a converged energy dependent spectra. Neutron production biasing from alpha sources does not currently exist; however, developing a biasing algorithm for neutron production from alpha sources should be investigated in the future.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Cosmic neutrino decoupling and its observable imprints: insights from entropic-dual transport

Abstract Very different processes characterize the decoupling of neutrinos to form the cosmic neutrino background (CνB) and the much later decoupling of photons from thermal equilibrium to form the cosmic microwave background (CMB). The CνB emerges from the fuzzy, energy-dependent neutrinosphere and encodes the physics operating in the early universe in the temperature rangeT∼ 10 MeV toT∼ 10 keV. This is the epoch where beyond Standard Model (BSM) physics, especially in the neutrino sector, may be influential in setting the light element abundances, the necessarily distorted fossil neutrino energy spectra, and other light particle energy density contributions. Here we use techniques honed in extensive CMB studies to analyze the CνB as calculated in detailed neutrino energy transport and nuclear reaction simulations of the protracted weak decoupling and primordial nucleosynthesis epochs. Our moment method, relative entropy, and differential visibility approach can leverage future high precision CMB and light element primordial abundance measurements to provide new insights into the CνB and any BSM physics it encodes. We demonstrate that the evolution of the energy spectrum of the CνB throughout the weak decoupling epoch is accurately captured in the Standard Model by only three parameters per species, a non-trivial conclusion given the deviation from thermal equilibrium and the impact of the decrease of electron-positron pairs. Furthermore, we can interpret each of the three parameters as physical characteristics of a non-equilibrium system. Though the treatment presented here makes some simplifying assumptions including ignoring neutrino flavor oscillations, the success of our compact description within the Standard Model motivates its use also in BSM scenarios. We further demonstrate how observations of primordial light element abundances can be used to place constraints on the CνB energy spectrum, deriving response functions that can be applied for general deviations from a thermal spectrum. Combined with the description of those deviations that we develop here, our methods provide a convenient and powerful framework to constrain the impact of BSM physics on the CνB.

Astronomy & Astrophysics↗

Simulating chiral magnetic effect and anomalous transport phenomena in the pre-equilibrium stages of heavy-ion collisions

Here, we present a first principles approach to study the Chiral Magnetic Effect during the pre-equilibrium stage of a heavy-ion collision. We discuss the dynamics of the Chiral Magnetic Effect and Chiral Magnetic Wave based on real-time lattice simulations with dynamical (Wilson and Overlap) fermions simultaneously coupled to color and electromagnetic fields. While for light quarks we observe a dissipation-less transport of charges as in anomalous hydrodynamics, we demonstrate that for heavier quarks the effects of explicit chiral symmetry breaking lead to a significant reduction of the associated currents.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Verification of Reduced Order Modeling Based Uncertainty/Sensitivity Estimator (ROMUSE)

This article presents a number of verification case studies for a recently developed sensitivity/uncertainty code package. The code package, ROMUSE (Reduced Order Modeling based Uncertainty/Sensitivity Estimator) is an effort to provide an analysis tool to be used in conjunction with reactor core simulators, in particular the Virtual Environment for Reactor Applications (VERA) core simulator. ROMUSE has been written in C++ and is currently capable of performing various types of parameter perturbations and associated sensitivity analysis, uncertainty quantification, surrogate model construction and subspace analysis. The current version 2.0 has the capability to interface with the Design Analysis Kit for Optimization and Terascale Applications (DAKOTA) code, which gives ROMUSE access to the various algorithms implemented within DAKOTA, most importantly model calibration. The verification study is performed via two basic problems and two reactor physics models. The first problem is used to verify the ROMUSE single physics gradient-based range finding algorithm capability using an abstract quadratic model. The second problem is the Brusselator problem, which is a coupled problem representative of multi-physics problems. This problem is used to test the capability of constructing surrogates via ROMUSE-DAKOTA. Finally, light water reactor pin cell and sodium-cooled fast reactor fuel assembly problems are simulated via SCALE 6.1 to test ROMUSE capability for uncertainty quantification and sensitivity analysis purposes.

97 MATHEMATICS AND COMPUTING↗

Non-equilibrium molecular dynamics simulation to evaluate the effect of confinement on fluid flow in silica nanopores

The flow of fluids in nano-confinement has applications in separations, water purification, medical systems and in the recovery of fluids in petroleum systems. It is believed that fluids do not obey continuum laws when flowing in nanopores (or in confinement). This paper attempts to shed light on various nano confinement effects such as fluid-wall interactions, pore size and molecular geometry, using molecular dynamic simulation. Here, water, hexane, and methanol flow behaviors were simulated for pore diameters ranging from 1 to 8 nm. In addition to the density analysis of the confined fluids, the fluid flows in saturated nanopores were simulated by the sectional flow method. Water and methanol molecules were completely stabilized in the 1 nm pore. Hexane molecules could not enter the 1 nm pore, due to geometric considerations. For the 2 – 8 nm pores, all fluids showed reduced flow rate compared to the Hagen–Poiseuille flow, due to an interfacial molecular layer stabilized at the pore surface. Flow reduction observed in these studies is contrary to significant flow enhancements observed for fluid flow in carbon nanotubes of similar dimensions. Water flow showed almost constant stick length for all the pore sizes. Methanol flow had the largest stick length. Hexane flow was reduced because of overcrowding of molecules at the pore surface. The effect of confinement diminished with an increase in pore diameter.

42 ENGINEERING↗