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At least 847 records · Page 47

Persistence behavior of metamifop and its metabolite in rice ecosystem

In this study, a field experiment was conducted to determine the persistence of metamifop in transplanted rice crop for two seasons. Metamifop 10% EC was applied at two doses: 100 g a.i. ha -1 and 200 g a.i. ha -1 at 2–3 leaf stage of Echinochloa crusgalli. The residues of metamifop along with its major metabolite, N-(2-fluorophenyl)-2-hydroxy-N-methylpropionamide (HFMPA), were estimated in rice plant, field water and soil using Liquid Chromatography Mass Spectrometry. Limit of detection and limit of quantification of the method for both the compounds were set at 0.003 μg g -1 and 0.010 μg g -1 respectively. Metamifop showed less persistence in field water and rice plant as compared to soil samples. Presence of HFMPA was recorded in rice plant and soil. Both the compounds were found below level of quantification in harvest samples of straw, grains, husk and soil. Lastly, a safe waiting period of 52 d was suggested for harvesting of rice when metamifop was applied at 100 g a.i. ha -1 (recommended dose).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems

A parameter-free version of the recently developed driven Liouville-von Neumann equation [T. Zelovich et al., J. Chem. Theory Comput. 10(8), 2927-2941 (2014)] for electronic transport calculations in molecular junctions is presented. The single driving rate, appearing as a fitting parameter in the original methodology, is replaced by a set of state-dependent broadening factors applied to the different single-particle lead levels. These broadening factors are extracted explicitly from the self-energy of the corresponding electronic reservoir and are fully transferable to any junction incorporating the same lead model. Furthermore, the performance of the method is demonstrated via tight-binding and extended Hückel calculations of simple junction models. Our analytic considerations and numerical results indicate that the developed methodology constitutes a rigorous framework for the design of "black-box" algorithms to simulate electron dynamics in open quantum systems out of equilibrium.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The many-body electronic interactions of Fe(II)–porphyrin

Fe(II)–porphyrin complexes exhibit a diverse range of electronic interactions between the metal and macrocycle. Herein, the incremental full configuration interaction method is applied to the entire space of valence orbitals of a Fe(II)–porphyrin model using a modest basis set. A novel visualization framework is proposed to analyze individual many-body contributions to the correlation energy, providing detailed maps of this complex’s highly correlated electronic structure. Furthermore, this technique is used to parse the numerous interactions of two low-lying triplet states ( 3 A 2 g and 3 E g ) and to show that strong metal d–d and macrocycle π–π orbital interactions preferentially stabilize the 3 A 2 g state. d–π interactions, on the other hand, preferentially stabilize the 3 E g state and primarily appear when correlating six electrons at a time. Ultimately, the Fe(II)–porphyrin model’s full set of 88 valence electrons are correlated in 275 orbitals, showing the interactions up to the 4-body level, which covers the great majority of correlations in this system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Direct cosmological inference from three-dimensional correlations of the Lyman α forest

ABSTRACT When performing cosmological inference, standard analyses of the Lyman α (Ly α) three-dimensional correlation functions only consider the information carried by the distinct peak produced by baryon acoustic oscillations (BAO). In this work, we address whether this compression is sufficient to capture all the relevant cosmological information carried by these functions. We do this by performing a direct fit to the full shape, including all physical scales without compression, of synthetic Ly α autocorrelation functions and cross-correlations with quasars at effective redshift zeff = 2.3, assuming a DESI-like survey, and providing a comparison to the classic method applied to the same data set. Our approach leads to a $3.5{{\ \rm per\ cent}}$ constraint on the matter density ΩM, which is about three to four times better than what BAO alone can probe. The growth term fσ8(zeff) is constrained to the $10{{\ \rm per\ cent}}$ level, and the spectral index ns to $\sim 3-4{{\ \rm per\ cent}}$. We demonstrate that the extra information resulting from our ‘direct fit’ approach, except for the ns constraint, can be traced back to the Alcock–Paczynski effect and redshift space distortion information.

79 ASTRONOMY AND ASTROPHYSICS↗

Learning Molecular Mixture Property Using Chemistry-Aware Graph Neural Network

Recent advances in machine learning (ML) are expediting materials discovery and design. One significant challenge facing ML for materials is the expansive combinatorial space of potential materials formed by diverse constituents and their flexible configurations. This complexity is particularly evident in molecular mixtures, a frequently explored space for materials, such as battery electrolytes. Owing to the complex structures of molecules and the sequence-independent nature of mixtures, conventional ML methods have difficulties in modeling such systems. Here, we present MolSets, a specialized ML model for molecular mixtures, to overcome the difficulties. Representing individual molecules as graphs and their mixture as a set, MolSets leverages a graph neural network and the deep sets architecture to extract information at the molecular level and aggregate it at the mixture level, thus addressing local complexity while retaining global flexibility. We demonstrate the efficacy of MolSets in predicting the conductivity of lithium battery electrolytes and highlight its benefits in the virtual screening of the combinatorial chemical space. Published by the American Physical Society 2024

Zhang, Hengrui (ORCID:0000000231831654)↗

MAGIC: M arching Cubes Isosurface Uncertainty Visualization for G auss i an Uncertain Data With Spatial C orrelation

Here, in this paper, we study the propagation of data uncertainty through the marching cubes algorithm for isosurface visualization for correlated uncertain data. Consideration of correlation has been shown paramount for avoiding errors in uncertainty quantification and visualization in multiple prior studies. Although the problem of isosurface uncertainty with spatial data correlation has been previously addressed, there are two major limitations to prior treatments. First, there are no analytical formulations for uncertainty quantification of isosurfaces when the data uncertainty is characterized by a Gaussian distribution with spatial correlation. Second, as a consequence of the lack of analytical formulations,existing techniques resort to a Monte Carlo sampling approach, which is expensive and difficult to integrate into visualization tools. To address these limitations, we present a closed-form framework to efficiently derive uncertainty in marching cubes level-sets for Gaussian uncertain data with spatial correlation (MAGIC). To derive closed-form solutions, we leverage the Hinkley's derivation on the ratio of Gaussian distributions. With our analytical framework, we achieve a significant speed-up and enhanced accuracy of uncertainty quantification over classical Monte Carlo methods. We further accelerate our analytical solutions using many-core processors to achieve speed-ups up to 585× and integrability with production visualization tools for broader impact. We demonstrate the effectiveness of our correlation-aware uncertainty framework through experiments on meteorology, urban flow, and astrophysics simulation datasets.

Gaussian↗

Magnetic-field measurements for the Lewis Research Center cyclotron

The magnetic field of the Lewis Center cyclotron was mapped by using a Hall-effect magnetic-field transducer. Main-field Fourier coefficients were determined on a polar mesh of 40 radii for each of seven levels of main-field coil current. Incremental fields for eight sets of trim coils and two sets of harmonic coils were also determined at four of these main-field levels. A stored-program, digital computer was used to perform the measurements. The process was entirely automatic; all data-taking and data-reduction activities were specified by the computer programs. A new method for temperature compensation of a Hall element was used. This method required no temperature control of the element. Measurements of the Hall voltage and Hall-element resistance were sufficient to correct for temperature effects.

Fessler, T. E.↗

Method for forming a glove attachment

An attachment principally for the palm of an astronaut glove to enhance the gripping area of the palm without detracting from the flexibility and utility of the glove is presented. The attachment is a composite construction formed from a layer of silicone rubber having an outer surface with a friction configuration and another layer of silicone rubber in which a Nomex Aramid mesh fabric is embedded prior to curing. The method of construction involves the use of a mold with a friction configuration surface. A first layer of silicone rubber or sealant is disposed in the mold and allowed to set for an hour. A second layer of silicone rubber or sealant is layered over the first layer and leveled. A Nomex Aramid mesh fabric is embedded into the second layer and the composite is permitted to cure. When cured, a configured area of the composite construction is glued or stitched to the palm area of the glove.

Dawn, Frederic S.↗

Nonlinear Detector Response of Aqua MODIS Land Imaging Bands

The detectors in Aqua MODIS reflective solar bands (RSB) are calibrated assuming a linear relationship between the observed top-of-atmosphere radiance and the instrument output response. Any non-linear behavior in the system response can contribute to errors in NASA’s Level 1B MODIS reflectance and radiance products, which are used in a wide variety of Earth science applications. While most RSB detectors continue to have very linear behavior even after more than 18 years of operation, we present evidence that the detectors in Aqua MODIS bands 1 (645 nm) and 2 (858 nm) have deviations from gain linearity that change over the mission by up to 3%. We show a clear divergence between gain measurements made with the on-board solar diffuser (SD) at two different radiance levels, achieved by collecting data both with and without an attenuation screen. Radiance trends from lunar calibrations and typical desert and ocean scenes are also compared. We present a simple method to characterize the response non-linearity using a quadratic function by combining the results of the two sets of SD calibrations. Applying this quadratic calibration algorithm to the desert and lunar data results in improved agreement in their long-term radiance trends. A clear understanding of the magnitude of the gain non-linearity could be useful to help improve the quality of numerous MODIS science products, including the land imaging applications that rely heavily on these bands.

MODIS↗

Application of automated measurement and verification to utility energy efficiency program data

Trustworthy savings calculations are critical to convincing regulators of both the cost-effectiveness of energy efficiency program investments and their ability to defer supply-side capital investments. Today’s methods for measurement and verification (M&V) of energy savings constitute a significant portion of the total costs of energy efficiency programs. They also require time-consuming data acquisition. A spectrum of savings calculation approaches is used, with some relying more heavily on measured data and others relying more heavily on estimated, modeled, or stipulated data. The increasing availability of “smart” meters and devices that report near-real time data, combined with new analytical approaches to quantify savings, offers the potential to conduct M&V more quickly and at lower cost, with comparable or improved accuracy. Commercial energy management and information systems (EMIS) technologies are beginning to offer these ‘M&V 2.0’ capabilities, and program administrators want to understand how they might assist programs in quickly and accurately measuring energy savings. This paper presents the results of recent testing of the ability to use automation to streamline the M&V process. In this paper, we apply an automated whole-building M&V tool to historic data sets from energy efficiency programs to begin to explore the accuracy, cost, and time trade-offs between more traditional M&V, and these emerging streamlined methods that use high-resolution energy data and automated computational intelligence. For the data sets studied we evaluate the fraction of buildings that are well suited to automated baseline characterization, the uncertainty in gross savings that is due to M&V 2.0 tools’ model error, and indications of labor time savings, and how the automated savings results compare to prior, traditionally determined savings results. The results show that 70% of the buildings were well suited to the automated approach. In a majority of the cases (80%) savings and uncertainties for each individual building were quantified to levels above the criteria in ASHRAE Guideline 14. In addition the findings suggest that M&V 2.0 methods may also offer time-savings relative to traditional approaches. Lastly, we discuss the implications of these findings relative to the potential evolution of M&V, and pilots currently being launched to test how M&V automation can be integrated into ratepayer-funded programs and professional implementation and evaluation practice.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Integration of Control Methods and Digital Twins for Advanced Nuclear Reactors

Advanced nuclear reactors offer a new set of features to energy generation, due to their ability to adapt to variable energy demand, operate autonomously, be deployed in rural locations and monitored remotely, afford compact size and lower power ratings, and rely on novel technologies to achieve safer operations. Thus, a requirement for the success of these reactors is the use of intelligent forms of control to track changing power demands, make autonomous decisions, and reduce the need for human involvement. Regulatory requirements pertaining to control of nuclear reactors could be met via historical means of control; however, these are not expected to enable the level of highly autonomous operations desired in advanced nuclear reactors. Historical control methods rely on both logical and high-performance (HP) control. These two types of control are usually used separately, with a human element being introduced whenever decisions are cascaded from one science to another. AI/ML control, on the other hand, can replace the human element in the current U.S. fleet of nuclear power plants (NPPs) by acting as a supervisory optimizer that understands the plant internal/external variables in order to make control decisions, and can easily handle non-linear and multi-input/multi out (MIMO) decisions—another requirement for advanced nuclear reactors that could be difficult to handle via logical and HP control. Because of the harsh operating environments produced in advanced reactors, resulting in the frequent failure of sensors and other types of equipment, and considering the lack of operating history for advanced nuclear reactors, control of advanced nuclear reactors would necessitate relying on a model that can track and adapt to the actual process (i.e., a digital twin). This digital twin can make approximations when knowledge and data are unavailable and would evolve as more knowledge is gained. The reactor control must also be risk-informed to account for the high-consequence nature of advanced reactors. This report introduces a high-level (i.e., not method- or process-specific) integration of the three different control and digital twinning methods able to meet the requirements for advanced nuclear reactors. These methods could be applied during both the operational and design stages of these reactors. The aim is to demonstrate how each method interfaces with and highlights enabling solutions necessitated by the unique features of advanced nuclear reactors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Acquisition of STEM Images by Adaptive Compressive Sensing

Compressive Sensing (CS) allows a signal to be sparsely measured first and accurately recovered later in software [1]. In scanning transmission electron microscopy (STEM), it is possible to compress an image spatially by reducing the number of measured pixels, which decreases electron dose and increases sensing speed [2,3,4]. The two requirements for CS to work are: (1) sparsity of basis coefficients and (2) incoherence of the sensing system and the representation system. However, when pixels are missing from the image, it is difficult to have an incoherent sensing matrix. Nevertheless, dictionary learning techniques such as Beta-Process Factor Analysis (BPFA) [5] are able to simultaneously discover a basis and the sparse coefficients in the case of missing pixels. On top of CS, we would like to apply active learning [6,7] to further reduce the proportion of pixels being measured, while maintaining image reconstruction quality. Suppose we initially sample 10% of random pixels. We wish to select the next 1% of pixels that are most useful in recovering the image. Now, we have 11% of pixels, and we want to decide the next 1% of “most informative” pixels. Active learning methods are online and sequential in nature. Our goal is to adaptively discover the best sensing mask during acquisition using feedback about the structures in the image. In the end, we hope to recover a high quality reconstruction with a dose reduction relative to the non-adaptive (random) sensing scheme. In doing this, we try three metrics applied to the partial reconstructions for selecting the new set of pixels: (1) variance, (2) Kullback-Leibler (KL) divergence using a Radial Basis Function (RBF) kernel, and (3) entropy. Figs. 1 and 2 display the comparison of Peak Signal-to-Noise (PSNR) using these three different active learning methods at different percentages of sampled pixels. At 20% level, all the three active learning methods underperform the original CS without active learning. However, they all beat the original CS as more of the “most informative” pixels are sampled. One can also argue that CS equipped with active learning requires less sampled pixels to achieve the same value of PSNR than CS with pixels randomly sampled, since all the three PSNR curves with active learning grow at a faster pace than that without active learning. For this particular STEM image, by observing the reconstructed images and the sensing masks, we find that while the method based on RBF kernel acquires samples more uniformly, the one on entropy samples more areas of significant change, thus less uniformly. The KL-divergence method performs the best in terms of reconstruction error (PSNR) for this example [8].

Xie, Weiyi↗

Representing Socio‐Economic Uncertainty in Human System Models

Abstract Socio‐economic development pathways and their implications for the environment are highly uncertain, and energy transitions will involve complex interactions among sectors. Here, traditional Monte Carlo analysis is paired with scenario discovery techniques to provide a richer portrait of these complexities. Modeled uncertain input variables include costs of advanced energy technologies, energy efficiency trends, fossil fuel resource availability, elasticities of substitution for labor, capital, and energy across economic sectors, population growth, and labor and capital productivity. The sampled values are simulated through a multi‐sector, multi‐region, recursively dynamic model of the world economy to explore a range of possible future outcomes. We find that many patterns of energy and technology development are possible for various long‐term environmental pathways and that sectoral output for most sectors is little affected through 2050 by the long‐term temperature target, but with tight constraints on emissions, emission intensities must fall much more rapidly. Scenario discovery techniques are applied to the large uncertainty ensembles to explore if there are prevailing storylines behind outcomes of interest. An illustrative investigation focused on different levels of economic growth shows many combinations of pathways and no single storyline emerging for a given economic outcome. This method can be extended to other outcomes of interest, exploring the nature of scenarios with both tail and median outcomes. Sampling from a Monte Carlo generated ensemble provides a rich set of scenarios to investigate, and potentially aids in avoiding heuristic biases in less structured scenario approaches.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Vibrations in small Mg clusters

The equilibrium geometries, binding energies, and harmonic frequencies of Mg3 and Mg4 have been determined using large atomic natural orbital basis sets in conjunction with high levels of electron correlation. The correlation treatments comprise multireference configuration interaction (MRCI), singles and doubles coupled-cluster (CCSD) theory and the CCSD(T) extension that includes a perturbational estimate of connected triple excitations. As with previous studies of small Be clusters, the CCSD(T) method is found to reproduce the MRCI results with a remarkable degree of accuracy and at a fraction of the computational cost. Using the CCSD(T) method, full quartic force fields for Mg3 and Mg4 have been determined and anharmonic analyses have been performed using second-order perturbation theory. Vibration-rotation interaction constants and centrifugal distortion constants have also been determined.

Lee, Timothy J.↗

Accuracy of GPS time transfer verified by closure around the world

The precision of time transfer over intercontinental distances by the GPS common-view method, using measurements of ionospheric delays, precise ephemerides provided by the DMA and a consistent set of antenna coordinates, reaches 3-4 ns for a single 13-min measurement, and decreases to 2 ns when averaging several measurements over a period of one day. It is thought that even this level of precision can be bettered by improving the ionospheric measurements, the ephemeride,_ of the satellites and the antenna coordinates. In the same conditions, an estimation of the accuracy is attained by using three intercontinental links encircling the Earth to establish a closure condition: The three independent time links should add to zero. We have computed such a closure condition over a period of thirteen months using data recorded at the Paris Observatory in Paris (France), at the Communications Research Laboratory in Tokyo (Japan) and at the National Institute for Standards and Technology in Boulder, Colorado (USA). The closure condition is verified to within a few nanoseconds but a bias, varying with time, can be detected.

W. Lewandowski↗

Theoretical study of the bond dissociation energies of methanol

A theoretical study of the bond dissociation energies for H2O and CH3OH is presented. The C-H and O-H bond energies are computed accurately with the modified coupled-pair functional method using a large basis set. For these bonds, an accuracy of +/- 2 kcal/mol is achieved, which is consistent with the C-H and C-C single bond energies of other molecules. The C-O bond is much more difficult to compute accurately because it requires higher levels of correlation treatment and more extensive one-particle basis sets.

Bauschlicher, Charles W., Jr.↗

The psychophysical function for perceived gravitational-inertial force does not depend on the orientation of the otolith organs

It has generally been believed that the perceived intensity of a gravitational-inertial force depends on both the magnitude and orientation of the force with respect to the otolith organs, as does the elevator illusion. In this study, we examine the perceived intensity of Gz force and the elevator illusion as a function of the applied force and the orientation of the subject's head. Methods: Each of 7 male subjects was seated upright in a swinging chair mounted in the Ames 20-G Human Centrifuge while he set a visual target to his apparent horizon and judged the perceived intensity of Gz forces by cross-modal matches on a hand dynamometer. Plateau Gz levels were 1.00 1.25, 1.50, 2.00, 2.25, and 2.50; a 30 second ramp to plateau was used in all cases, and the duration of exposure at each plateau was 120 seconds. All measures were obtained both with the subject's head erect and pitched forward 30 degrees. Results: Although the elevator illusion changed with head orientation (F(6,60) = 7.56; p less than 0.001) the perceived intensity of Gz was essentially the same for both orientations of the head (F (6,60) = 0.61; p greater than 50). Conclusions: The results of this experiment suggest that the perceived intensity of gravitational-inertial force does not depend on otolith mechanisms in the same way as does the elevator illusion and that somesthetic, tactile, and other proprioceptive inputs are important for the psychophysical function.

Cohen, M.↗

Ab Initio Characterization of Triatomic Bromine Molecules of Potential Interest in Stratospheric Chemistry

The equilibrium structures, harmonic vibrational frequencies, quadratic force fields, dipole moments, and IR intensities of several triatomic bromine compounds of known or potential importance in stratospheric ozone depletion chemistry have been determined using the CCSD(T) electron correlation method in conjunction with a basis set of triple zeta double polarized (TZ2P) quality. Specifically, the molecules included in the present study are HOBr, HBrO, FOBr, FBrO, BrNO, BrON, Br2O, BrBrO, BrCN, BrNC, ClOBr, ClBrO, and BrClO. Very accurate isomeric energy differences have also been determined at the CCSD(T) level with atomic natural orbital basis sets that include through g-type functions. In most cases, the isomer with a normal neutral Lewis dot structure is the lowest energy form, with the single exception that FBRO is predicted to be 11.1 kcal/mol (0 K) lower in energy than FOBr. In all cases, however, the hypervalent isomer is more stable relative to the isomer with a normal Lewis dot structure as compared to the chlorine analogs. Consistent with this observation, the energy of the last three molecules given above increases in the order ClOBr less than ClBrO less than BrClO. The CCSD(T)/TZ2P geometries and vibrational frequencies are in good agreement with the available experimental data. Heats of formation are determined for all species using a combination of theoretical isomeric, homodesmic, and isodesmic reaction energies. The accuracy of these quantities is ultimately dependent on the reliability of the experimental heat of formation of HOBr.

Lee. Timothy J.↗