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At least 739 records · Page 41

A New Distributed Optimization for Community Microgrids Scheduling

This paper proposes a distributed optimization model for community microgrids considering the building thermal dynamics and customer comfort preference. The microgrid central controller (MCC) minimizes the total cost of operating the community microgrid, including fuel cost, purchasing cost, battery degradation cost and voluntary load shedding cost based on the customers' consumption, while the building energy management systems (BEMS) minimize their electricity bills as well as the cost associated with customer discomfort due to room temperature deviation from the set point. The BEMSs and the MCC exchange information on energy consumption and prices. When the optimization converges, the distributed generation scheduling, energy storage charging/discharging and customers' consumption as well as the energy prices are determined. In particular, we integrate the detailed thermal dynamic characteristics of buildings into the proposed model. The heating, ventilation and air-conditioning (HVAC) systems can be scheduled intelligently to reduce the electricity cost while maintaining the indoor temperature in the comfort range set by customers. Numerical simulation results show the effectiveness of proposed model.

alternating direction method of multipliers (ADMM)↗

Collaborative Research: Advancing Arctic Climate Projection Capability at Seasonal to Decadal Scales (Final Technical Report)

The Regional Arctic System Model (RASM) at process resolving configurations has been used to (i) advance understanding of physical processes and feedbacks involved in Arctic amplification and (ii) understand and potentially reduce uncertainty in prediction of arctic climate change at seasonal to decadal scales. RASM consists the atmosphere (Weather and Research Forecasting model, WRF), ocean (Parallel Ocean Program, POP), sea ice (CICE), land hydrology (Variable Infiltration Capacity model, VIC), river routing scheme (RVIC), marine biogeochemistry components and the coupling framework (CPL7). Its domain is pan-Arctic, with the atmosphere and land components configured on a 50-km or 25-km grid and four configurations of the ocean and sea ice components: 1/12°(~9.3km) or 1/48°(~2.4km) and 45 or 60 vertical layers. These RASM configurations have been motivated by the emerging exascale capability for high performance computing to improve model fidelity. The dynamical downscaling of reanalysis allows comparison of RASM results with observations in place and time to: (i) advance system level understanding of physical processes and coupling involved in an event, (ii) optimize model parameter space, (iii) diagnose and reduce model biases and (iv) produce realistic and consistent across all the components initial conditions for predictions and predictability studies, which are all unique capabilities not available in global Earth System Models (ESMs). An evaluation of RASM 1.0 (Cassano et al. 2017) revealed that it had a cold bias over the oceans and a warm bias over land areas due largely to cloud and radiation biases in the model, with too little cloud cover simulated over land and too much cloud cover simulated over sub-polar oceans. This study has motivated an upgrade to WRF version 3.7.1 in RASM and allowed for the inclusion of the radiative impact of convective clouds. A variety of atmospheric physics parameterizations were evaluated against observations (e.g. data from the Arctic Clouds in Summer Experiment (ACSE); Sedlar et al. 2020) to identify an optimal suite of WRF physics options in RASM. The RASM with the optimized WRF physics were used to study the impact of strong mesoscale winds over the ocean around the southern tip of Greenland (DuVivier and Cassano 2016) and their impact on oceanic convection (DuVivier et al. 2017a). Data from the PolarWinds field campaign were used to evaluate WRF boundary layer physics and resolution impacts on the simulation of a Greenland barrier wind event (DuVivier et al. 2017b). The RVIC streamflow routing model has been implemented in RASM to realistically represent high-resolution streamflow processes (Hamman et al. 2017) and to couple the land buoyancy fluxes to the ocean. The RASM-RVIC high-resolution data set of all coastal freshwater fluxes for the Arctic drainage basin and surrounding areas for 1979-2014 was published as a separate product (https://doi.org/10.5281/zenodo.293037). The fidelity of atmospheric momentum transfer to and the response of polar marine Ekman layer in RASM and Community Earth System Model (CESM) was investigated by Roberts et al. (2015). The increased frequency of oceanic flux exchange in CESM, following the RASM guidance, caused a considerable increase in the median inertial ice speed across the Southern Ocean and parts of the Arctic. A comprehensive evaluation of the RASM1.0 atmosphere-ocean-sea ice-land interface was completed by Brunke et al. (2018). RASM was also demonstrated for its capability to simulate extreme events in agreement with observations in space and time (Lee et al. submitted). In particular, the development of three open water events, known as polynyas, have been simulated north of Greenland in February of 2011, 2017 and 2018, in agreement with satellite observations for the past four decades. The optimized RASM sea ice results have been favorably evaluated against satellite observations and a subset of eleven CMIP6 models (Watts et al. submitted). In a complementary project, Jin et al. (2018) have shown that RASM with higher-resolution and new sea-ice processes contributed to lower model errors in sea-ice conditions, concentrations of nutrients and ice algae, in comparison to results from the coarse-resolution (1°) CESM. In two other complementary studies, RASM results were used (i) to explain areas of concentrated use by bowhead whales, the seasonal progression in the use, and the physical environment within those areas (Citta et al. 2015) and (ii) for a synthesis of fall bowhead whales distribution and migration in the Bering-Chukchi-Beaufort (BCB) Sea to investigate whale movements and feeding to the local ocean hydrography and currents (Citta et al. 2018). However, the multi-decadal output from the CESM Large Ensemble yielded unrealistic forcing. Instead, the shorter NCEP CFSv2 9-month forecasts were successfully tested and afforded an increased ensemble size (~30) to demonstrate gains of dynamical downscaling at sub-seasonal to intra-annual time scales. The improved model physics and coupling among RASM model components have yielded more realistic representation of the sea ice cover and consistent across all model components initial conditions. Consequently, RASM demonstrates significant gains compared to simulation of sea ice in the NCEP reanalysis. In addition, RASM 6-month ensemble forecasts yield very realistic sea ice distribution, which demonstrates both significant gains of dynamical downscaling and the continued impact of the initial conditions on forecasts out to 6 months (https://nps.edu/web/rasm/predictions). A follow up study using RASM for dynamical downscaling of the more realistic CESM initialized Decadal Prediction Large Ensemble output is currently ongoing as part of the DOE RGMA HiLAT-RASM project.

54 ENVIRONMENTAL SCIENCES↗

AmpSuite

Seismic amplitudes offer vital information about explosion source characteristics, including discrimination and yield estimation. To take advantage of this, we developed an interactive Python package to measure, control data quality, generate broad area propagation models and perform discrimination and estimate yield. Propagation models are essential in support of transportable yield and broad area discrimination. The key benefit of this package will be its ability to continuously integrate data and new techniques. The AmpSuite framework will provide standardized, repeatable, and accurate model generation and characterization routines. The capability is crucial for monitoring agencies tasked with rapid and high-quality seismic event characterization. The AmpSuite software includes a series of independent modules to perform: • Direct Phase Amplitude Measurement and Storage • Coda Envelope Measurement and Storage • Data Quality Control • New Propagation Model Developments • Seismic Discrimination and Analysis • Yield Estimation and supporting utility software. The AmpSuite software provides comprehensive solutions for monitoring agencies seeking to optimize model generation and event analysis within a contemporary Python framework. Stakeholders (AFTAC) have begun to move towards the Python language for scientific analysis as a new workforce emerges.

Alfaro, Richard↗

2022 Component Innovation Awardee: Pecos Wind Power

Distributed wind energy systems supply electricity for nearby homes and businesses, often in remote and rural regions. Systems capable of capturing energy in areas with low wind speeds make it possible to deploy these clean energy systems in many geographic locations. Pecos Wind Power's 85-kilowatt (kW) horizontal-axis PW85 wind turbine shows potential to reduce the levelized cost of energy by approximately 55% when compared to typical small wind systems while achieving utility-scale capacity factors of more than 40% in areas with lower wind speeds. To maximize cost competitiveness, the Pecos Wind Power turbine needs a blade optimized for low wind speeds. Through its 2022 Competitiveness Improvement Project (CIP) award, Pecos Wind Power and partner Wetzel Wind Energy Services will model, optimize, fabricate, and validate a 14.5-meter wind turbine blade made specifically for these applications. Three prior CIP awards supported Pecos Wind Power's initial development of the PW85 turbine.

CIP↗

SU-E-T-583: Optimizing the MLC Model Parameters for IMRT in the RayStation Treatment Planning System

Purpose: To optimize the MLC model parameters for IMRT in the RayStation v.4.0 planning system and for a Varian C-series Linac with a 120-leaf Millennium MLC. Methods: The RayStation treatment planning system models rounded leaf-end MLC with the following parameters: average transmission, leaf-tip width, tongue-and-groove, and position offset. The position offset was provided by Varian. The leaf-tip width was iteratively evaluated by comparing computed and measured transverse dose profiles of MLC-defined fields at dmax in water. The profile comparison was also used to verify the MLC position offset. The transmission factor and leaf tongue width were derived iteratively by optimizing five clinical patient IMRT QA Results: brain, lung, pancreas, head-and-neck (HN), and prostate. The HN and prostate cases involved splitting fields. Verifications were performed with Mapcheck2 measurements and Monte Carlo calculations. Finally, the MLC model was validated using five test IMRT cases from the AAPM TG119 report. Absolute gamma analyses (3mm/3% and 2mm/2%) were applied. In addition, computed output factors for MLC-defined small fields (2×2, 3×3, 4×4, 6×6cm) of both 6MV and 18MV were compared to those measured by the Radiological Physics Center (RPC). Results: Both 6MV and 18MV models were determined to have the same MLC parameters: 2.5% transmission, tongue-and-groove 0.05cm, and leaftip 0.3cm. IMRT QA analysis for five cases in TG119 resulted in a 100% passing rate with 3mm/3% gamma analysis for 6MV, and >97.5% for 18MV. With 2mm/2% gamma analysis, the passing rate was >94.6% for 6MV and >90.9% for 18MV. The difference between computed output factors in RayStation and RPC measurements was less than 2% for all MLCdefined fields, which meets the RPC's acceptance criterion. Conclusion: The rounded leaf-end MLC model in RayStation 4.0 planning system was verified and IMRT commissioning was clinically acceptable. The IMRT commissioning was well validated using guidance from the AAPMTG119 protocol.

60 APPLIED LIFE SCIENCES↗

HURON (HUman and Robotic Optimization Network) Multi-Agent Temporal Activity Planner/Scheduler

HURON solves the problem of how to optimize a plan and schedule for assigning multiple agents to a temporal sequence of actions (e.g., science tasks). Developed as a generic planning and scheduling tool, HURON has been used to optimize space mission surface operations. The tool has also been used to analyze lunar architectures for a variety of surface operational scenarios in order to maximize return on investment and productivity. These scenarios include numerous science activities performed by a diverse set of agents: humans, teleoperated rovers, and autonomous rovers. Once given a set of agents, activities, resources, resource constraints, temporal constraints, and de pendencies, HURON computes an optimal schedule that meets a specified goal (e.g., maximum productivity or minimum time), subject to the constraints. HURON performs planning and scheduling optimization as a graph search in state-space with forward progression. Each node in the graph contains a state instance. Starting with the initial node, a graph is automatically constructed with new successive nodes of each new state to explore. The optimization uses a set of pre-conditions and post-conditions to create the children states. The Python language was adopted to not only enable more agile development, but to also allow the domain experts to easily define their optimization models. A graphical user interface was also developed to facilitate real-time search information feedback and interaction by the operator in the search optimization process. The HURON package has many potential uses in the fields of Operations Research and Management Science where this technology applies to many commercial domains requiring optimization to reduce costs. For example, optimizing a fleet of transportation truck routes, aircraft flight scheduling, and other route-planning scenarios involving multiple agent task optimization would all benefit by using HURON.

Hua, Hook↗

Surrogate-driven Variance-based Sensitivity Analysis of Thermal Storage Tanks in Integrated Energy Systems

Sensitivity analysis and uncertainty quantification are essential steps for enhancing the accuracy of computational models by identifying and mitigating uncertainties. This study focuses on these steps for the Thermal Energy Delivery System at Idaho National Laboratory, specifically targeting the thermocline tank. Using a Modelica/Dymola simulation model, the study perturbed various design parameters and boundary conditions, including shape factor, porosity, outlet temperature, inlet mass flow rate, and system pressure, to predict and quantify uncertainty in the tank’s ax- ial temperature. A dataset of over 1,000 simulations was generated, and surrogate models were developed using the pyMAISE (Michigan Artificial Intelligence Standard Environment) library, which is an Automatic Machine Learning library for nuclear engineering applications. The optimal model, a feedforward neural network with two hidden layers, achieved an R2 score above 0.99 and a mean absolute error below 1 Kelvin. Sensitivity analyses using Sobol indices and Fourier amplitude sensitivity testing methods on this surrogate model revealed that the inlet mass flow rate at initial timestamps and porosity significantly impacts predicted temperatures across all sensors and time steps.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Optimal design and dispatch of a system of diesel generators, photovoltaics and batteries for remote locations

Renewable energy technologies, specifically, solar photovoltaic cells, combined with battery storage and diesel generators, form a hybrid system capable of independently powering remote locations, i.e., those isolated from larger grids. If sized correctly, hybrid systems reduce fuel consumption compared to diesel generator-only alternatives. We present an optimization model for establishing a hybrid power design and dispatch strategy for remote locations, such as a military forward operating base, that models the acquisition of different power technologies as integer variables and their operation using nonlinear expressions. Our cost-minimizing, nonconvex, mixed-integer, nonlinear program contains a detailed battery model. Due to its complexities, we present linearizations, which include exact and convex under-estimation techniques, and a heuristic, which determines an initial feasible solution to serve as a “warm start” for the solver. We determine, in a few hours at most, solutions within 5% of optimality for a candidate set of technologies; these solutions closely resemble those from the nonlinear model. Lastly, our instances contain real data spanning a yearly horizon at hour fidelity and demonstrate that a hybrid system could reduce fuel consumption by as much as 50% compared to a generator-only solution.

14 SOLAR ENERGY↗

Refractory-based thermal energy storage for industrial process heat: one-dimensional modeling, control, and optimization

The variable and weather-dependent output of wind and solar power plants present a substantial challenge for planning and operating electricity-systems, particularly in the absence of cost-effective and dispatchable energy storage technologies. This study investigates a high-temperature, electrically heated, refractory-based thermal energy storage (RTES) system that stores electrical energy as sensible heat in dense ceramic bricks over the 950–1800 °C range. The stored heat can be discharged as a controlled hot-gas stream for industrial heating, fuel substitution in high-temperature processes, or electricity generation. The main novelty is a comprehensive modelling, control, mapping, and optimization framework that integrates one-dimensional transient gas–solid heat transfer, fan-assisted discharge, bypass-flow regulation, reheating logic, fan-power evaluation, insulation-loss assessment, and genetic-algorithm-based design optimization. The model uses feedback from outlet temperature and delivered power to regulate discharge, while a two-stage genetic algorithm optimizes brick-channel geometry, gas-flow operation, and multilayer insulation thicknesses. Storage capacities below 50 MWh and discharge powers of 5–30 MW are analyzed to evaluate hold time, thermal delivery, fan-power penalty, heat loss, state-of-charge evolution, and indicative capital cost. Results demonstrate that optimized and well-insulated refractory-based thermal energy storage units can provide stable, efficient, and repeatable heat delivery over multiple discharge cycles. The generated performance and cost maps support modular refractory thermal energy storage as a practical option for large-scale integration of wind and solar generation and for high-temperature industrial process heat.

25 ENERGY STORAGE↗

Revising the Radiobiological Model of Synchronous Chemotherapy in Head-and-Neck Cancer: A New Analysis Examining Reduced Weighting of Accelerated Repopulation

Purpose: Previous studies of synchronous chemoradiation therapy have modeled the additional effect of chemotherapy as additional radiation therapy biologically effective dose (BED). Recent trials of accelerated versus conventional fractionation chemoradiation have cast doubt on such modeling. The purpose of this study was to identify alternative models. Methods and Materials: Nine trials of platinum-based chemoradiation were identified. In radiation therapy-alone arms, the radiation therapy BED for tumor was calculated using standard parameters. In chemoradiation arms, 3 methods were used to calculate tumor BED (tBED): additional BED, addition of 9.3 Gy BED for tumor to the radiation therapy BED; zero repopulation, BED with no correction for repopulation; variable t{sub p} (the average doubling time during accelerated repopulation), values of t{sub p} 3-10 were used to examine a partial suppression of repopulation. The correlations between the calculated percentage change in tBED for each method and observed percentage change in local control were assessed using the Pearson product moment correlation. Results: Significant correlations were obtained for all 3 methods but were stronger with zero repopulation (P=.0002) and variable t{sub p} (t{sub p} = 10) (P=.0005) than additional BED (P=.02). Conclusions: Radiobiological models using modified parameters for accelerated repopulation seem to correlate strongly with outcome in chemoradiation studies. The variable t{sub p} method shows strong correlation for outcome in local control and is potentially a more suitable model in the chemoradiation setting. However, a lack of trials with an overall treatment time of more than 46 days inhibits further differentiation of the optimal model.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

TH-CD-209-04: Fuzzy Robust Optimization in Intensity-Modulated Proton Therapy Planning to Account for Range and Patient Setup Uncertainties

Purpose: We propose to apply a robust optimization model based on fuzzy-logic constraints in the intensity-modulated proton therapy (IMPT) planning subject to range and patient setup uncertainties. The purpose is to ensure the plan robustness under uncertainty and obtain the best trade-off between tumor dose coverage and organ-at-risk(OAR) sparing. Methods: Two IMPT plans were generated for 3 head-and-neck cancer patients: one used the planning target volume(PTV) method; the other used the fuzzy robust optimization method. In the latter method, nine dose distributions were computed - the nominal one and one each for ±3mm setup uncertainties along three cardinal axes and for ±3.5% range uncertainty. For tumors, these nine dose distributions were explicitly controlled by adding hard constraints with adjustable parameters. For OARs, fuzzy constraints that allow the dose to vary within a certain range were used so that the tumor dose distribution was guaranteed by minimum compromise of that of OARs. We rendered this model tractable by converting the fuzzy constraints to linear constraints. The plan quality was evaluated using dose-volume histogram(DVH) indices such as tumor dose coverage(D95%), homogeneity(D5%-D95%), plan robustness(DVH band at D95%), and OAR sparing like D1% of brain and D1% of brainstem. Results: Our model could yield clinically acceptable plans. The fuzzy-logic robust optimization method produced IMPT plans with comparable target dose coverage and homogeneity compared to the PTV method(unit: Gy[RBE]; average[min, max])(CTV D95%: 59 [52.7, 63.5] vs 53.5[46.4, 60.1], CTV D5% - D95%: 11.1[5.3, 18.6] vs 14.4[9.2, 21.5]). It also generated more robust plans(CTV DVH band at D95%: 3.8[1.2, 5.6] vs 11.5[6.2, 16.7]). The parameters of tumor constraints could be adjusted to control the tradeoff between tumor coverage and OAR sparing. Conclusion: The fuzzy-logic robust optimization generates superior IMPT with minimum compromise of OAR sparing. This research was supported by the National Cancer Institute Career Developmental Award K25CA168984, by the Fraternal Order of Eagles Cancer Research Fund Career Development Award, by The Lawrence W. and Marilyn W. Matteson Fund for Cancer Research, by Mayo Arizona State University Seed Grant, and by The Kemper Marley Foundation. eRA Person ID(s) for the Principal Investigator: 11017970 (Research Supported by National Institutes of Health)

60 APPLIED LIFE SCIENCES↗

Optimization of groundwater artificial recharge systems using a genetic algorithm: a case study in Beijing, China

An optimization approach is used for the operation of groundwater artificial recharge systems in an alluvial fan in Beijing, China. The optimization model incorporates a transient groundwater flow model, which allows for simulation of the groundwater response to artificial recharge. The facilities’ operation with regard to recharge rates is formulated as a nonlinear programming problem to maximize the volume of surface water recharged into the aquifers under specific constraints. This optimization problem is solved by the parallel genetic algorithm (PGA) based on OpenMP, which could substantially reduce the computation time. To solve the PGA with constraints, the multiplicative penalty method is applied. In addition, the facilities’ locations are implicitly determined on the basis of the results of the recharge-rate optimizations. Two scenarios are optimized and the optimal results indicate that the amount of water recharged into the aquifers will increase without exceeding the upper limits of the groundwater levels. Optimal operation of this artificial recharge system can also contribute to the more effective recovery of the groundwater storage capacity.

58 GEOSCIENCES↗

Simulating Dynamic Roots in the Energy Exascale Earth System Land Model

Abstract Roots are important contributors to plant development, functioning to provide nutrients and water for plant growth. However, roots and their functions are often simplified in Earth system models, which limit the feedback of root foraging strategy on plant productivity, and their impacts on the carbon cycle. The goal of this study is to introduce a new method to resolve the vertical structure of roots over time. The method allows plasticity of rooting depth distribution under nonuniform profiles of water and nitrogen, which influences aboveground dynamics. The dynamic root model optimizes root distribution for both water and nitrogen uptake but gives priority to plant water demands. I implement this new method in the Energy Exascale Earth System model. The resulting root distribution maintains agreement with observations in most ecosystems and marginally improves the gross primary productivity estimated by the model, compared to satellite observations. Increases in gross primary productivity are simulated in desert and boreal ecosystems. However, the model does not capture deep roots in the dry tropics, and therefore, productivity losses are observed in parts of the Amazon and the African savannah. I discuss details of the model algorithm, along with some sensitivity studies that shed light on the model behavior in water‐limited ecosystems. The study shows that additional model processes, such as climate dependent root depth, root hydraulics, root form and function, and better nitrogen uptake, should be considered to improve the root water uptake in the Energy Exascale Earth System Land Model (ELM).

54 ENVIRONMENTAL SCIENCES↗

Preliminary Analysis of a 27.5 mm Period Undulator for the MBA Lattice

The magnetic design of a 27.5 mm period undulator was performed for the APS MBA Lattice. One purpose of the magnetic design was to decrease the magnetic force in order to operate the undulator successfully at a smaller gap compared to the existing 27 mm undulator at the APS. As a result, the magnetic force is decreased by about 18% at a gap of 11 mm and the total volume of the magnet and the pole is decreased by approximately 22% with the new model. The calculated effective field with the new model was 172 G higher than the existing 27-mm period undulator with a gap of 11 mm. The calculated field roll-off with the new optimized model is within the requirements of the MBA, in the range of ± 5 mm.

Abliz, M.↗

OPERA models for predicting physicochemical properties and environmental fate endpoints

The collection of chemical structure information and associated experimental data for quantitative structure–activity/ property relationship (QSAR/QSPR) modeling is facilitated by an increasing number of public databases containing large amounts of useful data. However, the performance of QSAR models highly depends on the quality of the data and modeling methodology used. This study aims to develop robust QSAR/QSPR models for chemical properties of environmental interest that can be used for regulatory purposes. This study primarily uses data from the publicly available PHYSPROP database consisting of a set of 13 common physicochemical and environmental fate properties. These datasets have undergone extensive curation using an automated workflow to select only high-quality data, and the chemical structures were standardized prior to calculation of the molecular descriptors. The modeling procedure was developed based on the five Organization for Economic Cooperation and Development (OECD) principles for QSAR models. A weighted k-nearest neighbor approach was adopted using a minimum number of required descriptors calculated using PaDEL, an open-source software. The genetic algorithms selected only the most pertinent and mechanistically interpretable descriptors (2–15, with an average of 11 descriptors). The sizes of the modeled datasets varied from 150 chemicals for biodegradability half-life to 14,050 chemicals for logP, with an average of 3222 chemicals across all endpoints. The optimal models were built on randomly selected training sets (75%) and validated using fivefold cross-validation (CV) and test sets (25%). The CV Q2 of the models varied from 0.72 to 0.95, with an average of 0.86 and an R2 test value from 0.71 to 0.96, with an average of 0.82. Modeling and performance details are described in QSAR model reporting format and were validated by the European Commission’s Joint Research Center to be OECD compliant. All models are freely available as an open-source, command-line application called OPEn structure–activity/property Relationship App (OPERA). OPERA models were applied to more than 750,000 chemicals to produce freely available predicted data on the U.S. Environmental Protection Agency’s CompTox Chemistry Dashboard.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quantifying Temperature Dependence of Pu(IV) Absorbance Spectra for Advanced Online Monitoring of Nuclear Processes

This article presents a systematic study of Pu(IV) absorbance spectral features as a function of temperature to develop an understanding of this parameter’s effect on chemometric models that can be used as online monitoring tools to support nuclear processing. The descriptive and predictive models that provide real-time feedback of these processes are usually constructed with data collected in conditions typical of a laboratory environment, which can differ drastically from a processing environment. To assess the impact of temperature on Pu(IV) absorbance spectra, 11 samples of Pu(IV) were synthesized with varying HNO 3 concentrations ranging from 0.6 to 9.5 M and heated between 15 and 45 °C. Ultraviolet (UV)–visible (vis)–near-infrared (NIR) absorption spectra collected at different HNO 3 concentrations and temperatures revealed that features associated with Pu(IV) are sensitive to temperature at all HNO 3 concentrations and that changes in features depend on HNO 3 concentration. The contributions of temperature and HNO 3 concentration to variation in Pu(IV) spectral features were evaluated using the principal component analysis of spectra that were baseline-corrected with an asymmetric least-squares method. Furthermore, predictive modeling for HNO 3 concentration with partial least-squares regression of UV–vis–NIR spectra highlighted the importance of accounting for temperature in the calibration set to optimize model performance. This methodology constitutes a new, systematic approach to account for the effect of temperature on the absorption spectra of metal ions and is useful for process monitoring applications in many industries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Probing for quantum speedup in spin-glass problems with planted solutions

The availability of quantum annealing devices with hundreds of qubits has made the experimental demonstration of a quantum speedup for optimization problems a coveted, albeit elusive goal. Going beyond earlier studies of random Ising problems, here we introduce a method to construct a set of frustrated Ising-model optimization problems with tunable hardness. We study the performance of a D-Wave Two device (DW2) with up to 503 qubits on these problems and compare it to a suite of classical algorithms, including a highly optimized algorithm designed to compete directly with the DW2. The problems are generated around predetermined ground-state configurations, called planted solutions, which makes them particularly suitable for benchmarking purposes. The problem set exhibits properties familiar from constraint satisfaction (SAT) problems, such as a peak in the typical hardness of the problems, determined by a tunable clause density parameter. We bound the hardness regime where the DW2 device either does not or might exhibit a quantum speedup for our problem set. While we do not find evidence for a speedup for the hardest and most frustrated problems in our problem set, we cannot rule out that a speedup might exist for some of the easier, less frustrated problems. Our empirical findings pertain to the specific D-Wave processor and problem set we studied and leave open the possibility that future processors might exhibit a quantum speedup on the same problem set.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Economic Impact of Water Allocation on Agriculture in the Lower Chattahoochee River Basin

The relative value of irrigation water was assessed for three important crops (corn, cotton, and peanuts) grown in the southeastern United States. A decision tool was developed with the objective of allocating limited available water among competing crops in a manner that would maximize the economic returns to the producers. The methodology was developed and tested for a hypothetical farm located in Henry County, Alabama in the Chattahoochee river basin. Crop yield - soil moisture response functions were developed using Monte Carlo simulated data for cotton, corn, and peanuts. A hydrologic model was employed to simulate runoff over the period of observed rainfall the county to provide inflows to storage facilities that could be used as constraints for the optimal allocation of the available water in the face of the uncertainty of future rainfall and runoff. Irrigation decisions were made on a weekly basis during the critical water deficit period in the region. An economic optimization model was employed with the crop responses, and soil moisture functions to determine the optimum amount of water place on each crop subject to the amount of irrigation water availability and climatic uncertainty. The results indicated even small amounts of irrigation could significantly benefit farmers in the region if applied judiciously. A weekly irrigation sequence was developed that maintained the available water on the crops that exhibited the most significant combination of water sensitivity and cash value.

Limaye, Ashutosh S.↗