Results for “dynamic parameter estimation” — Page 45

DOE OSTI2018

Statistical analysis of historic hydrocarbon production data from Gulf of Mexico oil and gas fields and application to dynamic capacity assessment in CO 2 storage

Numerical modeling of CO 2 injection and reservoir flow is typically performed to forecast the number of wells, sustainable injection rates, and total storage volume (or mass). A critical determination for CO 2 storage in depleted oil and gas reservoirs is characterization of reservoir compartmentalization which informs boundary conditions in simulating injection scenarios. Constraining boundary conditions during CO 2 injection into geological formations is a key factor for feasible deployment project. Production history data from 616 wells in 100 oil and gas fields from Gulf of Mexico (GOM) offshore basin can be used to evaluate boundary conditions and total production (oil and gas) and therefor constrain the capacity for potential carbon storage. In general, the combination of decline curve analysis and statistical analysis (to specify constraining boundary conditions) allows the determination of the range of reservoir performance if existing inactive production wells in GOM area of study are used reversibly for CO 2 injection. To constrain the mass of CO 2 which can be injected, it is useful to consider estimates of cumulative bulk (hydrocarbon + brine) production (CBP), which can be converted to equivalent CO 2 mass considering reservoir conditions. Summary CBP statistics are presented as a probability of non-exceedance (PNE), providing a forecast of likely injection rates and masses for other located CO 2 storage projects with similar geology and boundary conditions in the future. The 50% PNE for Equivalent CO 2 is a novel quantitative approach to investigate the possible injection capacity in CO 2 storage projects. The PNE sensitivity analysis shows that reservoir age, drive mechanism, reservoir trap, and reservoir porosity are the key controlling parameters for productivity and consequently optimum CO 2 storage capacity. Furthermore another key finding is the negligible correlation between CBP with reservoir transmissivity and porosity, which implies that other factors than just petrophysical parameters should be studied as constraining factors for CO 2 storage statistical analysis.

42 ENGINEERING↗

DOE OSTI2017

Contact angles from Young’s equation in molecular dynamics simulations

In this work, we propose a method to calculate the equilibrium contact angle of heterogeneous 3-phase solid/fluid/fluid systems using molecular dynamics simulations. The proposed method, which combines the phantom-wall method [F. Leroy and F. Müller-Plathe, J. Chem. Phys. 133, 044110 (2010)] and Bennett’s acceptance ratio approach [C. H. Bennett, J. Comput. Phys. 22, 245 (1976)], is able to calculate the solid/fluid surface tension relative to the solid surface energy. The calculated relative surface tensions can then be used in Young’s equation to estimate the equilibrium contact angle. A fluid droplet is not needed for the proposed method, in contrast to the situation for direct simulations of contact angles. In addition, while prior free-energy based methods for contact angles mainly focused on the wetting of fluids in coexistence with their vapor on solid surfaces, the proposed approach was designed to study the contact angles of fluid mixtures on solid surfaces above the fluid saturation pressures. Using the proposed approach, the contact angles of binary Lennard-Jones fluid mixtures on a non-polar solid substrate were calculated at various interaction parameters and the contact angle of water in equilibrium with CO 2 on a hydrophilic polar silica surface was obtained. For both non-polar and polar systems, the calculated contact angles from the proposed method were in agreement with those obtained from the geometry of a cylindrical droplet. The computational cost of the proposed method was found to be comparable to that of simulations that use fluid droplets, but the new method provides a way to calculate the contact angle directly from Young’s equation without ambiguity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Ultrafast Electron Trapping and Defect-Mediated Recombination in NiO Probed by Femtosecond Extreme Ultraviolet Reflection–Absorption Spectroscopy

Understanding the chemical nature of defect sites as well as the mechanism of defect-mediated recombination is critical for the rational design of energy conversion materials with improved efficiency. Using femtosecond extreme ultraviolet (XUV) spectroscopy in conjunction with X-ray photoelectron spectroscopy (XPS), we present results on the ultrafast electron dynamics in NiO prepared with varying concentrations of defect states. We find that oxygen vacancy defects do not serve as the primary recombination center, but rather the recombination rate scales linearly with the density of Ni metal defects. This suggests that grain boundaries between Ni metal and NiO are responsible for fast carrier recombination in partially reduced NiO. Here, our kinetic model shows that the photoexcited electrons self-trap via small polaron formation on the subpicosecond time scale. Additionally, we estimate an absolute measurement of small polaron formation rates, direct versus defect-mediated recombination rates, and the small polaron diffusion coefficient in NiO. This study provides important parameters for engineering NiO based materials for solar energy harvesting applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

On the Impact of Bus Dwelling on Macroscopic Fundamental Diagrams

Network macroscopic fundamental diagrams (MFDs) have recently been shown to exist in real-world urban traffic networks. When present, MFDs can be used to model traffic dynamics within an urban network by dividing the network into a set of spatially compact homogeneous regions and tracking the average level of congestion in each region. Existing analytical methods to estimate MFD mostly focus on the behavior of a single type of vehicle and do not capture the patterns of mixed traffic (e.g., cars and buses). The existence of buses matters since a bus will block the movements of other vehicles when it dwells at the bus stop. This paper proposes an analytical method to estimate the impact of bus dwelling on a network’s MFD based on the network’s geometric features, traffic control strategies, and bus operation parameters, and validates the performance of the proposed method using simulations based on microscopic traffic models. Comparisons of the analytical and simulation results show that the proposed analytical method can generally provide a good estimate of the lower bound and upper bound of the network’s MFD.

Xu, Guanhao↗

DOE OSTI2012

Photoconduction efficiencies and dynamics in GaN nanowires grown by chemical vapor deposition and molecular beam epitaxy: A comparison study

The normalized gains, which determines the intrinsic photoconduction (PC) efficiencies, have been defined and compared for the gallium nitride (GaN) nanowires (NWs) grown by chemical vapor deposition (CVD) and molecular beam epitaxy (MBE). By excluding the contributions of experimental parameters and under the same light intensity, the CVD-grown GaN NWs exhibit the normalized gain which is near two orders of magnitude higher than that of the MBE-ones. The temperature-dependent time-resolved photocurrent measurement further indicates that the higher photoconduction efficiency in the CVD-GaN NWs is originated from the longer carrier lifetime induced by the higher barrier height ({phi}{sub B} = 160 {+-} 30 mV) of surface band bending. In addition, the experimentally estimated barrier height at 20 {+-} 2 mV for the MBE-GaN NWs, which is much lower than the theoretical value, is inferred to be resulted from the lower density of charged surface states on the non-polar side walls.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2014

Achromatic registration of quadrature components of the optical spectrum in spectral domain optical coherence tomography

We have thoroughly investigated the method of simultaneous reception of spectral components with the achromatised quadrature phase shift between two portions of a reference wave, designed for the effective suppression of the 'mirror' artefact in the resulting image obtained by means of spectral domain optical coherence tomography (SD OCT). We have developed and experimentally tested a phase-shifting element consisting of a beam divider, which splits the reference optical beam into the two beams, and of delay lines being individual for each beam, which create a mutual phase difference of π/2 in the double pass of the reference beam. The phase shift achromatism over a wide spectral range is achieved by using in the delay lines the individual elements with different dispersion characteristics. The ranges of admissible adjustment parameters of the achromatised delay line are estimated for exact and inexact conformity of the geometric characteristics of its components to those calculated. A possibility of simultaneous recording of the close-to-quadrature spectral components with a single linear photodetector element is experimentally confirmed. The suppression of the artefact mirror peak in the OCT-signal by an additional 9 dB relative to the level of its suppression is experimentally achieved when the air delay line is used. Two-dimensional images of the surface positioned at an angle to the axis of the probe beam are obtained with the correction of the 'mirror' artefact while maintaining the dynamic range of the image. (laser biophotonics)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2012

AN IN-DEPTH STUDY OF THE ABUNDANCE PATTERN IN THE HOT INTERSTELLAR MEDIUM IN NGC 4649

We present our X-ray imaging spectroscopic analysis of data from deep Suzaku and XMM-Newton Observatory exposures of the Virgo Cluster elliptical galaxy NGC 4649 (M60), focusing on the abundance pattern in the hot interstellar medium (ISM). All measured elements show a radial decline in abundance, with the possible exception of O. We construct steady-state solutions to the chemical evolution equations that include infall in addition to stellar mass return and Type Ia supernova (SNIa) enrichment, and consider recently published SNIa yields. By adjusting a single model parameter to obtain a match to the global abundance pattern in NGC 4649, we infer that introduction of subsolar metallicity external gas has reduced the overall ISM metallicity and diluted the effectiveness of SNIa to skew the pattern toward low {alpha}/Fe ratios, and estimate the combination of SNIa rate and level of dilution. Evidently, newly introduced gas is heated as it is integrated into, and interacts with, the hot gas that is already present. These results indicate a complex flow and enrichment history for NGC 4649, reflecting the continual evolution of elliptical galaxies beyond the formation epoch. The heating and circulation of accreted gas may help reconcile this dynamic history with the mostly passive evolution of elliptical stellar populations. In an Appendix, we examine the effects of the recent updated atomic database AtomDB in spectral fitting of thermal plasmas with hot ISM temperatures in the elliptical galaxy range.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Constraints on lepton asymmetry from nucleosynthesis in a linearly coasting cosmology

We study the effect of neutrino degeneracy on primordial nucleosynthesis in a universe in which the cosmological scale factor evolves linearly with time. The degeneracy parameter of electron type neutrinos (ξ{sub e}) determines the n/p (neutron to proton) ratio, which in turn determines the abundance of {sup 4}He in a manner quite distinct from the Standard Scenario. The observed abundances of {sup 4}He, Y{sub P} = 0.254 ± 0.003, and the minimum metallicity that is essential for fragmentation and cooling processes in star forming prestellar gas clouds (Z = Z{sub cr} = 10{sup −6}Z{sub ⊙}), constrain the baryon to photon ratio, η{sub B} = (3.927±0.292)10{sup −9}, corresponding to a baryonic matter density, Ω{sub B} = 0.263 ± 0.026 and ξ{sub e} = -2.165 ± 0.171. This closes the dynamic mass estimates of matter in the universe, obtained from large scale velocity dispersion in galaxy clusters, by baryons alone. Useful byproducts are the threshold X(CNO) abundances required to trigger the CNO cycle in the observed low metallicity stars in the universe.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Towards a Circular Economy for PET Bottles in the US

The United States generates the most plastic waste of any country. Along with that GHG emissions from the global plastic economy are expected to increase to 15% of the global carbon budget by 2050. It is imperative that plastic recycling is made a reality to reduce both plastic pollution in the environment and GHG emissions. A portfolio of end-of-life strategies must be implemented to minimize environmental impacts and retain valuable plastic material, but it is challenging to compare options that generate products with different utility and lifetime. Plastic use reduction, reuse and recycling are thus increasingly important, but making informed policy and research decisions within this space can be challenging given the diverse range of available solutions. The novel analysis framework, Plastic Parallel Pathways Platform (4P) has been equipped with consequential life cycle assessment, techno-economic analysis, and a plastic circularity indicator to estimate the greenhouse gas (GHG) emissions, circularity, and cost of polyethylene terephthalate (PET) down-cycling to lower-quality resin, closed-loop recycling to food-grade PET bottles, up-cycling to fiber-reinforced plastic (FRP), and conversion to non-plastic products (electricity, oil) on a United States economy-wide basis. Integrating system dynamics into this robust plastics model that already incorporates techno-economics, circularity, and environmental impacts will enable identification of key bottlenecks between manufacturers, waste sorters, and reclaimers that currently prevent rapid decarbonization of the plastics economy. System dynamics (SD) explore the evolution of activities and technologies based on changed macro parameters such as plastic demand and supply, market shifts, and cross-sectoral interactions. This project particularly aims to explore the interplay between, waste collection, plastic waste sorting, recycling, and manufacturing, as well as the effect of plastic bale quality and plastic reuse initiatives on the surrounding process stages. This functionality will facilitate combinatory analysis in which a portfolio of end-of-life pathways are assessed simultaneously, with the exact makeup of that portfolio affected by parameters such as technology scales, resource constraints, and waste mitigation efforts. Integrating SD with the 4P framework enables analyzing the effect of increased revenue and reinvestment into improving process efficiencies, sorting and collection quantities. Through that, market effects of increased recycled resin availability can be studied for the plastics systems model for the US. The results will help identify technical or economic bottlenecks that currently limit efforts to decarbonize the U.S. plastics economy.

circular economy↗

DOE OSTI2024

Towards a Circular Economy for PET Bottles in the U.S. - 4P Model

The United States generates the most plastic waste of any country. Along with that GHG emissions from the global plastic economy are expected to increase to 15% of the global carbon budget by 2050. It is imperative that plastic recycling is made a reality to reduce both plastic pollution in the environment and GHG emissions. A portfolio of end-of-life strategies must be implemented to minimize environmental impacts and retain valuable plastic material, but it is challenging to compare options that generate products with different utility and lifetime. Plastic use reduction, reuse and recycling are thus increasingly important, but making informed policy and research decisions within this space can be challenging given the diverse range of available solutions. The novel analysis framework, Plastic Parallel Pathways Platform (4P) has been equipped with consequential life cycle assessment, techno-economic analysis, and a plastic circularity indicator to estimate the greenhouse gas (GHG) emissions, circularity, and cost of polyethylene terephthalate (PET) down-cycling to lower-quality resin, closed-loop recycling to food-grade PET bottles, up-cycling to fiber-reinforced plastic (FRP), and conversion to non-plastic products (electricity, oil) on a United States economy-wide basis. Integrating system dynamics into this robust plastics model that already incorporates techno-economics, circularity, and environmental impacts will enable identification of key bottlenecks between manufacturers, waste sorters, and reclaimers that currently prevent rapid decarbonization of the plastics economy. System dynamics (SD) explore the evolution of activities and technologies based on changed macro parameters such as plastic demand and supply, market shifts, and cross-sectoral interactions. This project particularly aims to explore the interplay between, waste collection, plastic waste sorting, recycling, and manufacturing, as well as the effect of plastic bale quality and plastic reuse initiatives on the surrounding process stages. This functionality will facilitate combinatory analysis in which a portfolio of end-of-life pathways are assessed simultaneously, with the exact makeup of that portfolio affected by parameters such as technology scales, resource constraints, and waste mitigation efforts. Integrating SD with the 4P framework enables analyzing the effect of increased revenue and reinvestment into improving process efficiencies, sorting and collection quantities. Through that, market effects of increased recycled resin availability can be studied for the plastics systems model for the US. The results will help identify technical or economic bottlenecks that currently limit efforts to decarbonize the U.S. plastics economy.

carbon↗

DOE OSTI2024

Towards a Circular Economy for PET Bottles in the U.S. - 4P Framework

The United States generates the most plastic waste of any country. Along with that GHG emissions from the global plastic economy are expected to increase to 15% of the global carbon budget by 2050. It is imperative that plastic recycling is made a reality to reduce both plastic pollution in the environment and GHG emissions. A portfolio of end-of-life strategies must be implemented to minimize environmental impacts and retain valuable plastic material, but it is challenging to compare options that generate products with different utility and lifetime. Plastic use reduction, reuse and recycling are thus increasingly important, but making informed policy and research decisions within this space can be challenging given the diverse range of available solutions. The novel analysis framework, Plastic Parallel Pathways Platform (4P) has been equipped with consequential life cycle assessment, techno-economic analysis, and a plastic circularity indicator to estimate the greenhouse gas (GHG) emissions, circularity, and cost of polyethylene terephthalate (PET) down-cycling to lower-quality resin, closed-loop recycling to food-grade PET bottles, up-cycling to fiber-reinforced plastic (FRP), and conversion to non-plastic products (electricity, oil) on a United States economy-wide basis. Integrating system dynamics into this robust plastics model that already incorporates techno-economics, circularity, and environmental impacts will enable identification of key bottlenecks between manufacturers, waste sorters, and reclaimers that currently prevent rapid decarbonization of the plastics economy. System dynamics (SD) explore the evolution of activities and technologies based on changed macro parameters such as plastic demand and supply, market shifts, and cross-sectoral interactions. This project particularly aims to explore the interplay between, waste collection, plastic waste sorting, recycling, and manufacturing, as well as the effect of plastic bale quality and plastic reuse initiatives on the surrounding process stages. This functionality will facilitate combinatory analysis in which a portfolio of end-of-life pathways are assessed simultaneously, with the exact makeup of that portfolio affected by parameters such as technology scales, resource constraints, and waste mitigation efforts. Integrating SD with the 4P framework enables analyzing the effect of increased revenue and reinvestment into improving process efficiencies, sorting and collection quantities. Through that, market effects of increased recycled resin availability can be studied for the plastics systems model for the US. The results will help identify technical or economic bottlenecks that currently limit efforts to decarbonize the U.S. plastics economy.

circular economy↗

DOE OSTI2021

Southwest Pacific tropical cyclone development classification utilizing machine learning and synoptic composites

This study evaluates the ability of machine learning algorithms to classify tropical depressions (TDs) and tropical storms (TSs) in the western region of the southwest Pacific Ocean (SWPO). Decision rules are generated to predict the environment required for a depression to fully develop into a mature storm, and the most influential predictors in the classification decision are ranked. TD and TS are discriminated based on a maximum sustained wind speed threshold (≥17 ms -1 ). Various aerosol, thermodynamic, and dynamic parameters are extracted closest to the initiation point of each non-developing and developing sample. The covariates associated with each labelled sample are used to train a decision tree and random forest model. Results using a testing dataset suggest the random forest approach more accurately distinguishes between non-developing and developing samples. The classification accuracy of the decision tree and random forest are 72% and 91%, respectively. Random forest outperformed the decision tree by providing higher accuracy in test data. The most important variables for binary classification are sea salt aerosol optical depth (AOD), 1,000 mb relative humidity, and sea surface temperature. AOD is a quantitative estimate of the aerosols presents in the air through the extinction of a ray of light as it passes through the atmosphere. Mean composite maps constructed in an unsupervised manner have been created for the most important variables identified by the random forest classifier during TD and TS events to highlight the difference in geophysical and aerosol variables' climatology during the two different classifications. This work will advance the risk management strategies for northeastern Australia and other SWPO basin islands to control their tropical cyclone related losses through prioritizing forecasting variables that are the strongest predictors of the strengthening of tropical depressions into tropical cyclones.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Electrochemical and Thermodynamic Properties of U in LiCl-KCl-UCl{sub 3} salt system

Pyro-processing technology has been considered and examined by several countries as a promising method for the recovery and recycle of uranium and actinide elements from used nuclear fuel. One of the key processes in pyro-processing is an electro-refiner (ER) where the metallic fission products are loaded into an anode basket and dissolved into lithium-potassium chloride (LiCl-KCl) eutectic salt at 773 K. Many researchers have been exploring the fundamental characterizations of U in LiCl-KCl system by using various electrochemical methods, resulting in several reported values of diffusion coefficient, apparent standard potential, and activity coefficient of U in the salt system. In addition, several researchers measured kinetic parameter of U (exchange current density, i{sub 0}) by using Tafel and linear polarization (LP) methods. Despite available data sets on this ternary salt system, there are discrepancies due to different experimental conditions, design, size of the cell, and measurement techniques. In addition, the i{sub 0} for U/U{sup 3+} reaction has only been measured since 2009; therefore, only few data sets are available to date although the i{sub 0} is critical for the development of dynamic ER model. The value of i{sub 0} is a kinetic characteristic in an ideal equilibrium state; therefore, it is very challenging to be measured by experiments. The authors have estimated the values of i{sub 0} via Tafel and linear polarization methods (LP); however, these methods are lack of maintaining electrode surface area during the measurements. In addition, some data are not following the trends from other literature studies due to its difficulties of the measurement. Therefore, further experimental determinations have to be accomplished to understand the i{sub 0} kinetics and the database for the i{sub 0} of U/U{sup 3+} couple in LiCl-KCl eutectic salt needs to be established systematically. In the present study, an experimental setup was designed and used in a consistent manner to build a meaningful database for U in LiCl-KCl system. LiCl-KCl-UCl{sub 3} salt was prepared at different concentrations and temperatures ranging from 0.5 wt% to 4 wt% and 723 K to 798 K, respectively. Then, CV, open circuit potential (OCP), and electrochemical impedance spectroscopy (EIS) were performed to understand the electrochemical, thermodynamic, and kinetic properties of U. Specially, i{sub 0} values have not been measured via EIS method; therefore, this study provides a good chance to confirm the i{sub 0} values with the new technique.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2015

Use of Combined Biogeochemical Model Approaches and Empirical Data to Assess Critical Loads of Nitrogen

Empirical and dynamic biogeochemical modelling are complementary approaches for determining the critical load (CL) of atmospheric nitrogen (N) or other constituent deposition that an ecosystem can tolerate without causing ecological harm. The greatest benefits are obtained when these approaches are used in combination. Confounding environmental factors can complicate the determination of empirical CLs across depositional gradients, while the experimental application of N amendments for estimating the CL does not realistically mimic the effects of chronic atmospheric N deposition. Biogeochemical and vegetation simulation models can provide CL estimates and valuable ecosystem response information, allowing for past and future scenario testing with various combinations of environmental factors, pollutants, pollutant control options, land management, and ecosystem response parameters. Even so, models are fundamentally gross simplifications of the real ecosystems they attempt to simulate. Empirical approaches are vital as a check on simulations and CL estimates, to parameterize models, and to elucidate mechanisms and responses under real world conditions. In this chapter, we provide examples of empirical and modelled N CL approaches in ecosystems from three regions of the United States: mixed conifer forest, desert scrub and pinyon- juniper woodland in California; alpine catchments in the Rocky Mountains; and lakes in the Adirondack region of New York state.

Fenn, Mark E.↗

DOE OSTI2014

Spatiotemporal filtering of MR-temperature artifacts arising from bowel motion during transurethral MR-HIFU

Purpose: Transurethral MR-HIFU is a minimally invasive image-guided treatment for localized prostate cancer that enables precise targeting of tissue within the gland. The treatment is performed within a clinical MRI to obtain real-time MR thermometry used as an active feedback to control the spatial heating pattern in the prostate and to monitor for potential damage to surrounding tissues. This requires that the MR thermometry measurements are an accurate representation of the true tissue temperature. The proton resonance frequency shift thermometry method used is sensitive to tissue motion and changes in the local magnetic susceptibility that can be caused by the motion of air bubbles in the rectum, which can impact the performance of transurethral MR-HIFU in these regions of the gland. Methods: A method is proposed for filtering of temperature artifacts based on the temporal variance of the temperature, using empirical and dynamic positional knowledge of the ultrasonic heating beam, and an estimation of the measurement noise. A two-step correction strategy is introduced which eliminates artifact-detected temperature variations while keeping the noise level low through spatial averaging. Results: The filter has been evaluated by postprocessing data from five human transurethral ultrasound treatments. The two-step correction process led to reduced final temperature standard deviation in the prostate and rectum areas where the artifact was located, without negatively affecting areas distal to the artifact. The performance of the filter was also found to be consistent across all six of the data sets evaluated. The evaluation of the detection criterion parameter M determined that a value of M = 3 achieves a conservative filter with minimal loss of spatial resolution during the process. Conclusions: The filter was able to remove most artifacts due to the presence of moving air bubbles in the rectum during transurethral MR-HIFU. A quantitative estimation of the filter capabilities shows a systematic improvement in the standard deviation of the corrected temperature maps in the rectum zone as well as in the entire acquired slice.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Functional Data Analysis for Extracting the Intrinsic Dimensionality of Spectra: Application to Chemical Homogeneity in the Open Cluster M67

High-resolution spectroscopic surveys of the Milky Way have entered the Big Data regime and have opened avenues for solving outstanding questions in Galactic archeology. However, exploiting their full potential is limited by complex systematics, whose characterization has not received much attention in modern spectroscopic analyses. In this work, we present a novel method to disentangle the component of spectral data space intrinsic to the stars from that due to systematics. Using functional principal component analysis on a sample of 18,933 giant spectra from APOGEE, we find that the intrinsic structure above the level of observational uncertainties requires ≈10 functional principal components (FPCs). Our FPCs can reduce the dimensionality of spectra, remove systematics, and impute masked wavelengths, thereby enabling accurate studies of stellar populations. To demonstrate the applicability of our FPCs, we use them to infer stellar parameters and abundances of 28 giants in the open cluster M67. We employ Sequential Neural Likelihood, a simulation-based Bayesian inference method that learns likelihood functions using neural density estimators, to incorporate non-Gaussian effects in spectral likelihoods. By hierarchically combining the inferred abundances, we limit the spread of the following elements in M67: Fe ≲ 0.02 dex; C ≲ 0.03 dex; O, Mg, Si, Ni ≲ 0.04 dex; Ca ≲ 0.05 dex; N, Al ≲ 0.07 dex (at 68% confidence). Our constraints suggest a lack of self-pollution by core-collapse supernovae in M67, which has promising implications for the future of chemical tagging to understand the star formation history and dynamical evolution of the Milky Way.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

The Impact of Crop Rotation and Spatially Varying Crop Parameters in the E3SM Land Model (ELMv2)

Abstract Earth System Models (ESMs) are increasingly representing agriculture due to its impact on biogeochemical cycles, local and regional climate, and fundamental importance for human society. Realistic large scale simulations may require spatially varying crop parameters that capture crop growth at various scales and among different cultivars, as well as common crop management practices, but their importance is uncertain, and they are often not represented in ESMs. In this study, we examine the impact of using constant versus spatially varying crop parameters using a novel, realistic crop rotation scenario in the Energy Exascale Earth System Model (E3SM) Land Model version 2 (ELMv2). We implemented crop rotation by using ELMv2's dynamic land unit capability, and then calibrated and validated the model against observations collected at three AmeriFlux sites in the US Midwest with corn soybean rotation. The calibrated model closely captured the magnitude and observed seasonality of carbon and energy fluxes across crops and sites. We performed regional simulations for the US Midwest using the calibrated model and found that spatially varying only a few crop parameters across the region, as opposed to using constant parameters, had a large impact, with the carbon fluxes and energy fluxes both varying by up to 40%. These results imply that large scale ESM simulations using spatially invariant crop parameters may result in biased energy and carbon fluxes estimation from agricultural land, and underline the importance of improving human‐earth systems interactions in ESMs.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

First Principles Determination of the Potential-of-Zero-Charge in an Alumina-Coated Aluminum/Water Interface Model for Corrosion Applications

The surfaces of most metals immersed in aqueous electrolytes have a several-nanometer-thick oxide/hydroxide surface layer. This gives rise to the existence of both metal|oxide and oxide|liquid electrotlyte interfaces, and makes it challenging to correlate atomic length-scale structures with electrochemical properties such the potential-of-zero-charge (PZC). The PZC has been shown to be correlated the onset potential for pitting corrosion. Here, we conduct large-scale Density Functional Theory and ab initio molecular dynamics to calculate the PZC of a Al(111)| γ -Al 2 O 3 (110)| water double-interface model within the context of aluminum corrosion. By partitioning the multiple interfaces involved into binary components with additive contributions to the overall work function and voltage, we predict the PZC to be -1.53 V vs SHE for this model. Furthermore, we calculate the orbital energy levels of defects like oxygen vacancies in the oxide, which are critical parameters in theories associated with pitting corrosion. We predict that the Fermi level at the PZC lies above the impurity defect levels of the oxygen vacancies, which are therefore uncharged at the PZC. From the PZC estimate, we predict the voltage needed to create oxygen vacancies with net positive charges within a flatband approximation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗