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At least 1,531 records · Page 85

Workshop on the Initialization of High-Resolution Earth System Models

From weather to climate timescales, weeks to decades, societal needs require detailed predictions of the atmosphere, ocean, and land-surface to facilitate informed planning. Central to this scientific endeavor is the ability to accurately initialize the earth system models (ESMs), since frequently the skill in forecasts, predictions, and projections depends on the quality of the initialization. However, initialization of high-resolution ESMs remains an outstanding challenge, particularly for the climate modeling community where initialization has received relatively less attention and where longer-term information is needed. This need, after a review of previous workshop outcomes, led the U.S. Department of Energy (DOE) and National Oceanic and Atmospheric Administration (NOAA) to host a workshop that focused exclusively on the opportunities that data assimilation (DA) and, specifically, coupled data assimilation (CDA) might provide to the ESM enterprise with particular attention toward initialization. The workshop was held April 9-10, 2018, at the Rockville Hilton in Rockville, Maryland, with 41 participants. It was composed of seven sessions, each with a distinct topical theme that related to the broad challenge of initializing high-resolution ESMs. The first session was used to frame the workshop challenge. Two of the sessions (2 and 7) focused the current state of the art of CDA within laboratory and operational centers at both the short-term, subseasonal and long-term, climate time scales. Three of the sessions (3, 4, and 5) addressed new algorithmic approaches to CDA at high resolution. Session 6 focused on the computational science solutions for the management of large input/output streams required to carry out the assimilation procedure.

54 ENVIRONMENTAL SCIENCES↗

Optimizing the Design of Diatom Biosilica-Targeted Fusion Proteins in Biosensor Construction for Bacillus anthracis Detection

In vivo functionalization of diatom biosilica frustules by genetic manipulation requires careful consideration of the overall structure and function of complex fusion proteins. Although we previously had transformed Thalassiosira pseudonana with constructs containing a single domain antibody (sdAb) raised against the Bacillus anthracis Sterne strain, which detected an epitope of the surface layer protein EA1 accessible in lysed spores, we initially were unsuccessful with constructs encoding a similar sdAb that detected an epitope of EA1 accessible in intact spores and vegetative cells. This discrepancy limited the usefulness of the system as an environmental biosensor for B. anthracis. We surmised that to create functional biosilica-localized biosensors with certain constructs, the biosilica targeting and protein trafficking functions of the biosilica-targeting peptide Sil3T8 had to be uncoupled. We found that retaining the ER trafficking sequence at the N-terminus and relocating the Sil3T8 targeting peptide to the C-terminus of the fusion protein resulted in successful detection of EA1 with both sdAbs. Homology modeling of antigen binding by the two sdAbs supported the hypothesis that the rescue of antigen binding in the previously dysfunctional sdAb was due to removal of steric hindrances between the antigen binding loops and the diatom biosilica for that particular sdAb.

59 BASIC BIOLOGICAL SCIENCES↗

Inherent Anharmonicity of Harmonic Solids

Atomic vibrations, in the form of phonons, are foundational in describing the thermal behavior of materials. The possible frequencies of phonons in materials are governed by the complex bonding between atoms, which is physically represented by a spring-mass model that can account for interactions (spring forces) between the atoms (masses). The lowest-order, harmonic , approximation only considers linear forces between atoms and is thought incapable of explaining phenomena like thermal expansion and thermal conductivity, which are attributed to nonlinear, anharmonic , interactions. Here, we show that the kinetic energy of atoms in a solid produces a pressure much like the kinetic energy of atoms in a gas does. This vibrational or phonon pressure naturally increases with temperature, as it does in a gas and therefore results in a thermal expansion. Because thermal expansion thermodynamically defines a Grüneisen parameter γ , which is a typical metric of anharmonicity, we show that even a harmonic solid will necessarily have some anharmonicity. A consequence of this phonon pressure model is a harmonic estimation of the Grüneisen parameter as γ ≈ 3 / 2 3 − 4 x 2 / 1 + 2 x 2 , where x = v t / v l is the ratio of the transverse and longitudinal speeds of sound. We demonstrate the immediate utility of this model by developing a high-throughput harmonic estimate of lattice thermal conductivity that is comparable to other state-of-the-art estimations. By linking harmonic and anharmonic properties explicitly, this study provokes new ideas about the fundamental nature of anharmonicity, while also providing a basis for new material engineering design metrics.

42 ENGINEERING↗

Differences in total stem value when merchandizing with a tracked processor versus a knuckle–boom loader in Pinus taeda

Using tracked processors over knuckle–boom loaders to increase total value per tree when merchandizing timber on the landing has become a topic of interest in the southeastern region of the United States. This study compared merchantability values, product classes, and product weights of loblolly pine (Pinus taeda) for both machines to determine if there was a significant difference between machines when processing the same tree. In order to process the same tree twice, the chains from the tracked processor had to be removed from the bottom saw bar. This allowed the processor to simulate the merchandising process without actually marking or cutting the tree for a more realistic comparison. Data were analyzed using paired t–tests and two–way ANOVA models. Results depicted that when diameter and total lengths are visually estimated by the knuckle–boom loader. A significant difference in value occurs, however, once diameter and total length are modified to match the tracked processors for more accurate measurements, no difference in value was seen. Here, these results demonstrate that until mill specifications become more stringent, there is little incentive for loggers to purchase a tracked processor if their only motivation is to increase merchantability values.

42 ENGINEERING↗

Application of Orthogonal Defect Classification for Software Reliability Analysis

The modernization of existing and new nuclear power plants with digital instrumentation and control systems (DI&C) is a recent and highly trending topic. However, there lacks strong consensus on best-estimate reliability methodologies by both the United States (U.S.) Nuclear Regulatory Commission (NRC) and the industry. This has resulted in hesitation for further modernization projects until a more unified methodology is realized. In this work, we develop an approach called Orthogonal-defect Classification for Assessing Software Reliability (ORCAS) to quantify probabilities of various software failure modes in a DI&C system. The method utilizes accepted industry methodologies for software quality assurance that are also verified by experimental or mathematical formulations. In essence, the approach combines a semantic failure classification model with a reliability growth model to predict (and quantify) the potential failure modes of a DI&C software system. The semantic classification model is used to address the question: How do latent defects in software contribute to different software failure root causes? The use of reliability growth models is then used to address the question: Given the connection between latent defects and software failure root causes, how can we quantify the reliability of the software? A case study was conducted on a representative I&C platform (ChibiOS) running a smart sensor acquisition software developed by Virginia Commonwealth University (VCU). The testing and evidence collection guidance in ORCAS was applied, and defects were uncovered in the software. Qualitative evidence, such as condition coverage, was used to gauge the completeness and trustworthiness of the assessment while quantitative evidence was used to determine the software failure probabilities. The reliability of the software was then estimated and compared to existing operational data of the sensor device. It is demonstrated that by using ORCAS, a semantic reasoning framework can be developed to justify if the software is reliable (or unreliable) while still leveraging the strength of the existing methods.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Application of Orthogonal Defect Classification for Software Reliability Analysis

The modernization of existing and new nuclear power plants with digital instrumentation and control systems (DI&C) is a recent and highly trending topic. However, there lacks strong consensus on best-estimate reliability methodologies by both the United States (U.S.) Nuclear Regulatory Commission (NRC) and the industry. This has resulted in hesitation for further modernization projects until a more unified methodology is realized. In this work, we develop an approach called Orthogonal-defect Classification for Assessing Software Reliability (ORCAS) to quantify probabilities of various software failure modes in a DI&C system. The method utilizes accepted industry methodologies for software quality assurance that are also verified by experimental or mathematical formulations. In essence, the approach combines a semantic failure classification model with a reliability growth model to predict (and quantify) the potential failure modes of a DI&C software system. The semantic classification model is used to address the question: How do latent defects in software contribute to different software failure root causes? The use of reliability growth models is then used to address the question: Given the connection between latent defects and software failure root causes, how can we quantify the reliability of the software? A case study was conducted on a representative I&C platform (ChibiOS) running a smart sensor acquisition software developed by Virginia Commonwealth University (VCU). The testing and evidence collection guidance in ORCAS was applied, and defects were uncovered in the software. Qualitative evidence, such as condition coverage, was used to gauge the completeness and trustworthiness of the assessment while quantitative evidence was used to determine the software failure probabilities. The reliability of the software was then estimated and compared to existing operational data of the sensor device. It is demonstrated that by using ORCAS, a semantic reasoning framework can be developed to justify software reliability (or unreliability) while still leveraging the strength of the existing methods.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Cooperative Research and Infectious Disease Surveillance: A 2021 Epilogue

As the world looks forward to turning a corner in the face of the COVID-19 pandemic, it becomes increasingly evident that international research cooperation and dialogue is necessary to end this global catastrophe. Last year, we initiated a research topic: “Infectious Disease Surveillance: Cooperative Research in Response to Recent Outbreaks, Including COVID-19,” which aimed at featuring manuscripts focused on the essential link between surveillance and cooperative research for emerging and endemic diseases, and highlighting scientific partnerships in countries under-represented in the scientific literature. Here we recognize the body of work published from our manuscript call that resulted in over 50 published papers. This current analysis describes articles and authors from a variety of funded and unfunded international sources. The work exemplifies successful research and publications which are frequently cooperative, and may serve as a basis to model further global scientific engagements.

60 APPLIED LIFE SCIENCES↗

Exact-Factorization-Based Surface Hopping for Multistate Dynamics

A surface-hopping algorithm recently derived from the exact factorization approach, SHXF, introduces an additional term in the electronic equation of surface hopping that couples electronic states through the quantum momentum. Furthermore, this term not only provides a first-principles description of decoherence, but here we show it is crucial to accurately capture nonadiabatic dynamics when more than two states are occupied at any given time. Using a vibronic coupling model of the uracil cation, we show that the lack of this term in traditional surface-hopping methods, including those with decoherence corrections, leads to failure to predict the dynamics through a three-state intersection, while SHXF performs similarly to the multiconfiguration time-dependent Hartree quantum dynamics benchmark.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Stretchable Nanolasing from Hybrid Quadrupole Plasmons

This paper reports a robust and stretchable nanolaser platform that can preserve its high mode quality by exploiting hybrid quadrupole plasmons as an optical feedback mechanism. Increasing the size of metal nanoparticles in an array can introduce ultra-sharp lattice plasmon resonances with out-of-plane charge oscillations that are tolerant to lateral strain. By patterning these nanoparticles onto an elastomeric slab surrounded by liquid gain, we realized reversible, tunable nanolasing with high strain sensitivity and no hysteresis. Furthermore, our semi-quantum modeling demonstrates that lasing build-up occurs at the hybrid quadrupole electromagnetic hot spots, which provides a route towards mechanical modulation of light-matter interactions on the nanoscale.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

The impact of long-term oceanic warming on the Antarctic Oscillation in austral winter

Increasing greenhouse gas concentration and ozone depletion are generally considered two important factors that affect the variability of the Antarctic Oscillation (AAO). Here, we find that the first leading mode of sea surface temperature (SST) variability (rotated empirical orthogonal functions) shows a long-term upward trend from 1901 to 2004 and is closely related to the AAO index that is obtained using the observationally constrained reanalysis data. Further, regressions of the sea level pressure and the 500-hPa geopotential height anomalies, against the principle component associated with the long-term SST anomalies, display a seesaw behavior between the middle and high latitudes of the Southern Hemisphere in austral winter, which is similar to the high polarity of the AAO. The circulation responses to the long-term oceanic warming in three numerical models are consistent with the observed results. This finding suggests that the long-term oceanic warming is partly responsible for the upward trend of the AAO in austral winter. The thermal wind response to the oceanic warming in South Indian and South Atlantic Ocean may be a possible mechanism for this process.

54 ENVIRONMENTAL SCIENCES↗

Localized Opto-Mechanical Control of Protein Adsorption onto Carbon Nanotubes

Chemical reactions can be described by an energy diagram along a reaction coordinate in which an activation barrier limits the rate at which reactants can be transformed into products. This reaction impedance can be overcome by reducing the magnitude of the barrier through the use of catalysis, increasing the thermal energy of the system, or through macroscopic mechanical processes. Here, we demonstrate direct molecular-scale control of a reaction through the precise application of opto-mechanical work. The method uses optical gradient forces generated in the evanescent field surrounding hybrid photonic-plasmonic structures to drive an otherwise unlikely adsorption reaction between proteins and carbon nanotubes. The adsorption of immunoglobulins on carbon nanotubes is used as a model reaction and investigated with an extended DLVO theory. The technique is also used to force a Förster resonance energy transfer between fluorophores on mismatched immunoglobulin proteins and is expected to lead to novel forms of chemical synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Design of intrinsically disordered protein variants with diverse structural properties

Intrinsically disordered proteins (IDPs) perform a broad range of functions in biology, suggesting that the ability to design IDPs could help expand the repertoire of proteins with novel functions. Computational design of IDPs with specific conformational properties has, however, been difficult because of their substantial dynamics and structural complexity. We describe a general algorithm for designing IDPs with specific structural properties. We demonstrate the power of the algorithm by generating variants of naturally occurring IDPs that differ in compaction, long-range contacts, and propensity to phase separate. We experimentally tested and validated our designs and analyzed the sequence features that determine conformations. We show how our results are captured by a machine learning model, enabling us to speed up the algorithm. Our work expands the toolbox for computational protein design and will facilitate the design of proteins whose functions exploit the many properties afforded by protein disorder.

Science & Technology - Other Topics↗

Overview of LH experiments in JET with an ITER-like wall

An overview of the recent results of Lower Hybrid (LH) experiments at JET with the ITER-like wall (ILW) is presented. Topics relevant to LH wave coupling are addressed as well as issues related to ILW and LH system protections. LH wave coupling was studied in conditions determined by ILW recycling and operational constraints. It was concluded that LH wave coupling was not significantly affected and the pre-ILW performance could be recovered after optimising the launcher position and local gas puffing. SOL density measurements were performed using a Li-beam diagnostic. Dependencies on the D2 injection rate from the dedicated gas valve, the LH power and the LH launcher position were analysed. SOL density modifications due to LH were modelled by the EDGE2D code assuming SOL heating by collisional dissipation of the LH wave and/or possible ExB drifts in the SOL. The simulations matched reasonably well the measured SOL profiles. Observations of arcs and hotspots with visible and IR cameras viewing the LH launcher are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Cooperative Research and Development Agreement among National Energy Technology Laboratory, The Board of Regents of the University System of Georgia by and on behalf of Georgia Institute of Technology, and University of Texas at El Paso [Abstract]

Georgia Institute of Technology (GIT), University of Texas at El Paso (UTEP), and the National Energy Technology Laboratory (NETL) will collaborate and develop cyber-physical systems for advanced power systems. GIT will test virtual models on hybrid power system hardware and cyber physical components. UTEP will test novel actuators on hybrid power system hardware. NETL will access GIT’s expertise in the engineering and real time simulation of power system processes for cyber-physical systems and simulations to control hardware. NETL will establish a relationship to promote UTEP’s capabilities in additive manufacturing and high-temperature piezo-electric devices with the potential for controlling high-temperature flows with a light and inexpensive device at high response rates. This project is the result of an EERE Advanced Manufacturing Office open Multi-Topic awarded proposal led by GIT titled, “Robust Combined Heat and Hybrid Power (CHHP) for High Electrical Efficiency Cogeneration”.

42 ENGINEERING↗

Increased power gains from wake steering control using preview wind direction information

Abstract. Yaw controllers typically rely on measurements taken at the wind turbine, resulting in a slow reaction to wind direction changes and subsequent power losses due to misalignments. Delayed yaw action is especially problematic in wake steering operation because it can result in power losses when the yaw misalignment angle deviates from the intended one due to a changing wind direction. This study explores the use of preview wind direction information for wake steering control in a two-turbine setup with a wind speed in the partial load range. For these conditions and a simple yaw controller, results from an engineering model identify an optimum preview time of 90 s. These results are validated by forcing wind direction changes in a large-eddy simulation model. For a set of six simulations with large wind direction changes, the average power gain from wake steering increases from only 0.44 % to 1.32 %. For a second set of six simulations with smaller wind direction changes, the average power gain from wake steering increases from 1.24 % to 1.85 %. Low-frequency fluctuations are shown to have a larger impact on the performance of wake steering and the effectiveness of preview control, in particular, than high-frequency fluctuations. From these results, it is concluded that the benefit of preview wind direction control for wake steering is substantial, making it a topic worth pursuing in future work.

17 WIND ENERGY↗

Simulation and Development of the Radial Time Projection Chamber For the Bonus12 Experiment in CLAS12

Knowledge of the structure of nucleons (i.e. protons and neutrons) is a central topic of interest to nuclear/particle physicists. Much more is known about the structure of the proton than the neutron due to the lack of high-density free neutron targets. The Barely Off-shell Nucleon Structure experiment (BONuS12) at Jefferson Lab (JLab) is a second generation experiment upgraded/optimized to advance our knowledge of the neutron's structure using the deep-inelastic scattering of electrons off deuterium. Typically, since deuterium is a nuclear target, corrections for off-shell and nuclear binding effects must be taken into account in order to extract results on the neutron. These corrections are model-dependent and therefore have limited our success in extracting neutron information using deuterium targets. In the BONuS12 experiment, 10.6 GeV electrons are scattered off of a deuterium target. By detecting the low momentum spectator proton at backward angles, the uncertainty due to final state interactions is minimized. The goal of the experiment is to measure the ratio of the neutron to proton structure functions ($F^n_2/F^p_2$) as the Bjroken scaling variable x approaches 1. The newly designed Radial Time Projection Chamber (RTPC) for BONuS12 detects the spectator proton in coincidence with the scattered electron, which is detected in the CEBAF Large Acceptance Spectrometer (CLAS12). This work presents the simulation and development of the new BONuS12 RTPC. The design, construction, and testing of the Drift-gas Monitoring Sysytem (DMS) for the BONuS12 experiment is also described. The results of the DMS operation as well as the first preliminary data from the BONuS12 experimental run are given. Because the BONuS12 data analysis depends on CLAS12 working effectively, an effort to verify the CLAS12 operation with the extraction of the inclusive deep inelastic cross section from the first experiment in CLAS12 (Run Group A) will be presented.

Dzbenski, Nathan↗

Full-waveform tomography reveals iron spin crossover in Earth’s lower mantle

Abstract Three-dimensional models of Earth’s seismic structure can be used to identify temperature-dependent phenomena, including mineralogical phase and spin transformations, that are obscured in 1-D spherical averages. Full-waveform tomography maps seismic wave-speeds inside the Earth in three dimensions, at a higher resolution than classical methods. By providing absolute wave speeds (rather than perturbations) and simultaneously constraining bulk and shear wave speeds over the same frequency range, it becomes feasible to distinguish variations in temperature from changes in composition or spin state. We present a quantitative joint interpretation of bulk and shear wave speeds in the lower mantle, using a recently published full-waveform tomography model. At all depths the diversity of wave speeds cannot be explained by an isochemical mantle. Between 1000 and 2500 km depth, hypothetical mantle models containing an electronic spin crossover in ferropericlase provide a significantly better fit to the wave-speed distributions, as well as more realistic temperatures and silica contents, than models without a spin crossover. Below 2500 km, wave speed distributions are explained by an enrichment in silica towards the core-mantle boundary. This silica enrichment may represent the fractionated remains of an ancient basal magma ocean.

58 GEOSCIENCES↗

Upland Yedoma taliks are an unpredicted source of atmospheric methane

Landscape drying associated with permafrost thaw is expected to enhance microbial methane oxidation in arctic soils. Here we show that ice-rich, Yedoma permafrost deposits, comprising a disproportionately large fraction of pan-arctic soil carbon, present an alternate trajectory. Field and laboratory observations indicate that talik (perennially thawed soils in permafrost) development in unsaturated Yedoma uplands leads to unexpectedly large methane emissions (35–78 mg m -2 d -1 summer, 150–180 mg m -2 d -1 winter). Upland Yedoma talik emissions were nearly three times higher annually than northern-wetland emissions on an areal basis. Approximately 70% emissions occurred in winter, when surface-soil freezing abated methanotrophy, enhancing methane escape from the talik. Remote sensing and numerical modeling indicate the potential for widespread upland talik formation across the pan-arctic Yedoma domain during the 21 st and 22 nd centuries. Contrary to current climate model predictions, these findings imply a positive and much larger permafrost-methane-climate feedback for upland Yedoma.

54 ENVIRONMENTAL SCIENCES↗