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DOE OSTI2022

Review of Wave Energy Converter Power Take-Off Systems, Testing Practices, and Evaluation Metrics: Preprint

While the field of wave energy has been the subject of numerical simulation, scale model testing, and precommercial project testing for decades, wave energy technologies remain in the early stages of development and must continuing proving themselves as a promising modern renewable energy field. One of the difficulties that wave energy systems have been struggling to overcome is the design of highly efficient energy conversion systems that can convert the mechanical power, derived from the oscillation of wave activated bodies, into another useful product. Often the power take-off (PTO) is defined as the single unit responsible for converting mechanical power into another usable form such as electricity, pressurized fluid, compressed air, and others. The PTO, and the entire power conversion chain (PCC), is of great importance as it affects not only how efficient wave power is converted into electricity, but also contributes to the mass, size, structural dynamics, and levelized cost of energy (LCOE) of the wave energy converter (WEC). Unlike wind and solar, there is no industrial standard device, or devices, for wave energy conversion and this diversity is transferred to the PTO system. The majority of current WEC PTO systems incorporate a mechanical or hydraulic drive train, power generator, and an electrical control system. The challenge of WEC PTO designs is designing a mechanical-to-electrical component that can efficiently convert irregular, bi-directional, low frequency and low alternating velocity wave motions. While gross average power levels can be predicted in advance, the variable wave elevation input has to be converted into smooth electrical output and hence usually necessitates some type of energy storage system, such as battery storage, accumulator super capacitors, etc., or other means of compensation such as an array of devices. One of the primary challenges for wave energy converter systems is the fluctuating nature of wave resources, which require WEC components to be designed to handle loads (i.e. torques, forces, and powers) that are many times greater than the average load. This approach requires a much greater PTO capacity than the average power output and indicates a higher cost. In addition, supporting mechanical coupling and or gearing can be added to the PCC to help alleviate the difficulties with transmission and control of fluctuating large loads with low frequencies (indicative of wave forcing) into smaller loads at higher frequencies (optimum for conventional electrical machine design) can quickly increase the complexity of the PCC which could result in a greater number of failure modes and increased maintenance costs. All of the previous points demonstrate how the PTO influences WEC dynamics, reliability, performance and cost which are critical design factors. This paper further explores these topics by providing a review of the state-of-the-art PTO systems currently under development, how these novel PTO systems are tested and derisked prior to precommercial deployment, and the evaluation metrics historically used to differentiate between PTO designs and how they can be improved to support control co-design focused development of wave energy systems.

laboratory testing↗

DOE OSTI2021

Quantum Computer-Aided Design: Digital Quantum Simulation of Quantum Processors

With the increasing size of quantum processors, submodules that constitute the processor hardware will become too large to accurately simulate on a classical computer. Therefore, one would soon have to fabricate and test each new design primitive and parameter choice in time-consuming coordination between design, fabrication, and experimental validation. Here we show how one can design and test the performance of next-generation quantum hardware—by using existing quantum computers. Focusing on superconducting transmon processors as a prominent hardware platform, we compute the static and dynamic properties of individual and coupled transmons. We show how the energy spectra of transmons can be obtained by variational hybrid quantum-classical algorithms that are well suited for near-term noisy quantum computers. In addition, single- and two-qubit gate simulations are demonstrated via Suzuki-Trotter decomposition. Our methods pave a promising way towards designing candidate quantum processors when the demands of calculating submodule properties exceed the capabilities of classical computing resources.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Solar Resource and Infrastructure Assessment for the Town of Wendell

This report is a solar resource and infrastructure assessment for the town of Wendell, Massachusetts. The assessment was funded through the National Renewable Energy Laboratory, Solar Energy Innovation Network (NREL SEIN) Solar in Rural Communities Program, as part of a project to develop a Community-Informed Proactive Solar Siting and Financing Model. As a first step, the project lead organization, UMass Clean Energy Extension prepared an assessment of existing infrastructure, resources, and potential solar development opportunities in participating municipalities, including Wendell. This assessment was designed to describe relevant bylaws and infrastructure within the town, identify the types of solar facilities that could be developed, and quantify the total space available for each type of facility. In this report, we reviewed existing electricity grid infrastructure, and the potential to interconnect additional solar facilities. At the present time, both distribution lines providing electricity to Wendell are over-saturated with authorized and proposed solar projects, and cannot accommodate additional solar projects to interconnect to the grid. It appears that National Grid is planning an upgrade to the Wendell Depot substation, which might then allow in-process projects are to proceed, and potentially free up additional capacity for new, large projects. Meanwhile, most three-phase lines could likely accommodate additional small-to-medium scale projects (under 200 kW), and most single-phase lines could likely accommodate additional projects under 50 kW in size. This description represents the local grid infrastructure as it is - planning for future scenarios of development could include recommendations for areas of grid infrastructure improvement to allow siting of distributed generation in locations preferred by the community. Future scenarios may also include the addition energy storage and other "non-wires alternatives."

14 SOLAR ENERGY↗

DOE OSTI2021

A Hybrid System for Learning Classical Data in Quantum States

Deep neural network-powered artificial intelligence has rapidly changed our daily life with various applications. However, as one of the essential steps of deep neural networks, training a heavily-weighted network requires a tremendous amount of computing resources. Especially in the post Moore’s Law era, the limit of semiconductor fabrication technology has restricted the development of learning algorithms to cope with the increasing high intensity training data. Meanwhile, quantum computing has exhibited its significant potential in terms of speeding up the traditionally compute-intensive workloads. For example, Google illustrates quantum supremacy by completing a sampling calculation task in 200 seconds, which is otherwise impracticable on the world’s largest supercomputers. To this end, quantum-based learning becomes an area of interest, with the promising of a quantum speedup. In this paper, we propose GenQu, a hybrid and general-purpose quantum framework for learning classical data through quantum states. We evaluate GenQu with real datasets and conduct experiments on both simulations and real quantum computer IBM-Q. Our evaluation demonstrates that, comparing with classical solutions, the proposed models running on GenQu framework achieve similar accuracy with a much smaller number of qubits, while significantly reducing the parameter size by up to 95.86% and converging speedup by 66.67% faster.

Stein, Samuel A.↗

DOE OSTI2021

SIRIUS: Science-Driven Data Management for Multi-Tiered Storage

The data sets being generated by large applications on very large-scale systems are increasing in both size and complexity. At the same time, there are new ways available to store and access these data sets. The goal in this project is to develop software that applications can use to make use of new and existing storage technologies in more sophisticated ways. One challenge in scientific data management is handling ‘hot’ vs ‘cold’ data. Data that is hot is data that is needed (or will be needed soon) in order for the program to continue progressing, while cold data is either output (and so will not be need further during the life of the program) or will not be needed until significantly later in the program’s run. Hot data should be stored in a way that allows fast access. On most systems, economic factors lead to an inverse relationship between storage performance and storage capacity and so fast access storage is limited. This makes it important to correctly place hot and cold data and avoid cold data unnecessarily consuming precious resources. In this reporting period, we addressed this challenge in various ways and at various levels. Data management frameworks offer only limited control to applications in how data is stored. We have added software capabilities for seamlessly moving data between layers of the storage technology using promote and demote functions to existing software frameworks. This gives direct control to applications in deciding what priority data receives. Additionally, we integrated different storage layer management frameworks in order to allow data to be exchanged and moved between storage layers in a consistent way across the application. Further, applications are not always able to directly decide what storage level makes sense for a given piece of data without an understanding of the underlying storage technologies. Data storage frameworks are often positioned to make these sorts of decisions in service of the application. We have added machine-learning based capabilities to data staging frameworks in order to make intelligent decisions about where data should be stored given learning about patterns in previous usage of similar data.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Photoelectron spectroscopy and computational investigations of the electronic structures and noncovalent interactions of cyclodextrin-closo-dodecaborate anion complexes x-CD·B12X122- (x = a, ß, y; X = H, F)

We report a joint negative ion photoelectron spectroscopy (NIPES) and computational study on the electronic structures and noncovalent interactions of a series of cyclodextrin-closo-dodecaborate dianion complexes, ?-CD·B12X122- (? = a, ß, ?; X = H, F). The measured vertical / adiabatic detachment energies (VDEs / ADEs) are 1.15/0.93, 3.55/3.20, 3.90/3.60, and 3.85/3.60 eV for B12H122- and its a-, ß-, ?-CD complexes, respectively; while the corresponding values are 1.90/1.70, 4.00/3.60, 4.33/3.95, and 4.30/3.85 eV for the X = F case. These results show that the inclusion of B12X122- into the CD cavities greatly increase the electronic stability of the dianions. The effect of electronic stabilization for ß-CD is roughly the same as for ?-CD, both being considerably stronger than that for a-CD. Density functional theory (DFT) based geometry optimization reveals that B12X122- are inserted into CDs increasingly deeper from a-CD to ?-CD. The calculated VDEs and ADEs agree with the experiments well, particularly, reproducing the electron binding energy (EBE) trends. The molecular orbital analyses indicate that the most loosely bound photodetached electrons origin from the guest B12X122- moieties. In addition to a shift of all signals to larger EBE, significant changes in the signal patterns are observed. At low EBE, this is due to the splitting of highly degenerate B12X122- orbitals, while at high EBE, photodetachment from CD oxygens contributes to the new bands. The guest B12X122- and host CD nocovalent, size-specific interaction based on the independent gradient model (IGM) and energy decomposition analysis (EDA), is dominated by electrostatic interactions. The analysis further unravels unambiguiously the existence of dihydrogen bonding and how it affects the total energy that stabilizes the host-guest complexes of CDs·B12H122- compared to the general hydrogen bonding interaction in CDs·B12F122-. This work clearly exhibits strong influences on the electronic structures of dodecaborates upon clustering with CDs, with both size (a-, ß-, ?-) and molecular (X = H or F) specificities, thus providing critical molecular-level information on the cyclodextrin-closo-dodecaborate interactions of interest to medical applications, e.g. Boron neutron capature therapy. The NIPES experiments done at PNNL were supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Bioscience (X.-B.W.) and was performed at the EMSL, a national scientific user facility sponsored by DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. H.S. and Z.S. acknowledge the funding support of National Natural Science Foundation of China (Nos.11727810, 61720106009 and 21603074), the Science and Technology Commission of Shanghai Municipality (Nos. 19JC1412200), and the Program of Introducing Talents of Discipline to Universities 111 project (B12024). Z. L. thanks the China Scholarship Council (CSC) for financial support. We acknowledge the ECNU Multifunctional Platform for Innovation (001) and HPC Research Computing Team for providing computational and storage resources. J.W. acknowledges support from the Alexander von Humboldt foundation (Feodor Lynen Fellowship and Rückkehrerstipendium), a Freigeist fellowship of the Volkswagenfoundation and Prof. Vladimir A. Azov for helpful discussions.

Li, Zhipeng↗

DOE OSTI2022

Bay Area Regional Energy: Network Integrated Commercial Retrofits (BRICR) Project. Final Report

The BRICR project applied large-scale building energy modeling concepts with the aim of reducing the cost of energy efficiency targeting, design, and project development, and measurement of energy savings for energy efficiency programs implemented by local governments that serve small and medium commercial buildings (SMB). The project leveraged the services and resources of existing local government energy programs serving disadvantaged and hard-to-reach SMB customers. In contrast to programs run by utilities, local government programs generally do not have direct access to energy billing records for an entire class of customers in a geographic area, which prior research demonstrated useful for large-scale building energy model baseline development and calibration. , However, local governments are rich in public records that offer important clues about physical attributes and uses that, along with behavior, determine energy use. Relying only on public records, BRICR demonstrated development of credible baseline energy models for 3,792 office, retail, and hotel buildings. Publicly disclosed annual energy use data from a local energy benchmarking program and anonymized data from the Building Performance Database, the nation’s largest dataset about energy-related characteristics of buildings, were utilized to validate and calibrate energy models via an innovative method comparing distributions of energy intensity by fuel type for portfolios of buildings of similar size, vintage, and use. Portfolio calibration does not provide certainty that an energy model fits an individual building; the method is useful when billing data is not accessible – a common situation for researchers, energy service providers and ESCOs, local governments, and any party other than a utility. A software component was developed, the BRICR gem, which automates simulation when relevant data is added or edited by the user to a file saved in the standardized BuildingSync XML schema for energy audit data. The component was demonstrated as a simplified means to generate a mass of energy models corresponding to public records containing basic attributes such as building scale, location, use, year built, and aspect ratio in combination with building energy code prototype data corresponding to use and vintage. The component was also demonstrated as a simplified means to automate energy simulation when attributes are revised; the intention was to enable iterative improvement of the baseline model and energy savings estimates for common energy conservation measures as users revise relevant attributes based on their observations. In the context of institutional change and uncertainty for the participating local government energy programs, 13 whole building retrofits were completed. Impacts were measured by applying the CalTRACK2.0 methods to standardize measurement of normalized metered energy consumption. The GRIDMeter methods of stratified sampling and individual load shape analysis were applied to adjust for impacts of the effect of COVID-19 on retrofitted buildings in the context of all local buildings of similar size and use. Excluding impacts of the pandemic, retrofitted buildings demonstrated between 1.6% and 25.1% reduction in energy use. The project contributed use cases and feedback that helped inform evolution of the software tools and data formats that were combined for the first time in the BRICR project.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

A Comprehensive Analysis of PINNs for Power System Transient Stability

The integration of machine learning in power systems, particularly in stability and dynamics, addresses the challenges brought by the integration of renewable energies and distributed energy resources (DERs). Traditional methods for power system transient stability, involving solving differential equations with computational techniques, face limitations due to their time-consuming and computationally demanding nature. This paper introduces physics-informed Neural Networks (PINNs) as a promising solution for these challenges, especially in scenarios with limited data availability and the need for high computational speed. PINNs offer a novel approach for complex power systems by incorporating additional equations and adapting to various system scales, from a single bus to multi-bus networks. Our study presents the first comprehensive evaluation of physics-informed Neural Networks (PINNs) in the context of power system transient stability, addressing various grid complexities. Additionally, we introduce a novel approach for adjusting loss weights to improve the adaptability of PINNs to diverse systems. Our experimental findings reveal that PINNs can be efficiently scaled while maintaining high accuracy. Furthermore, these results suggest that PINNs significantly outperform the traditional ode45 method in terms of efficiency, especially as the system size increases, showcasing a progressive speed advantage over ode45.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

A Comprehensive Analysis of PINNs for Power System Transient Stability

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Probabilistic simulation of quantum circuits using a deep-learning architecture

The fundamental question of how to best simulate quantum systems using conventional computational resources lies at the forefront of condensed matter and quantum computation. It impacts both our understanding of quantum materials and our ability to emulate quantum circuits. Here we present an exact formulation of quantum dynamics via factorized generalized measurements which maps quantum states to probability distributions with the advantage that local unitary dynamics and quantum channels map to local quasistochastic matrices. This representation provides a general framework for using state-of-the-art probabilistic models in machine learning for the simulation of quantum many-body dynamics. Using this framework, we have developed a practical algorithm to simulate quantum circuits using an attention network based on a powerful neural network ansatz responsible for the most recent breakthroughs in natural language processing. We demonstrate our approach by simulating circuits that build Greenberger-Horne-Zeilinger and linear graph states of up to 60 qubits, as well as a variational quantum eigensolver circuit for preparing the ground state of the transverse field Ising model on several system sizes. Our methodology constitutes a modern machine learning approach to the simulation of quantum physics with applicability both to quantum circuits as well as other quantum many-body systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Automated Generation of Integrated Digital and Spiking Neuromorphic Machine Learning Accelerators

The growing numbers of application areas for artificial intelligence (AI) methods have led to an explosion of domain-specific accelerators that could support every new machine learning (ML) algorithm advancement, clearly highlighting the need for a capability to quickly and automatically transition from algorithm definition to hardware implementation and explore design space along a variety of SWaP (size, weight and Power). The software defined architectures (SODA) synthesizer implements a compiler-based modular infrastructure for the end-to-end generation of machine learning accelerators from high-level frameworks to hardware description language. At the same time, neuromorphic computing, by mimicking how the brain operates, promises to perform artificial intelligence tasks at efficiencies orders of magnitude higher than the current conventional tensor-processing based accelerators, as demonstrated by a variety of specialized designs leveraging Spiking Neural Networks (SNNs). Nevertheless, the mapping of an artificial neural network (ANN) to solutions supporting SNNs is still a non-trivial and very device-specific task, and completely lack the possibility to design hybrid systems that integrate conventional and spiking neural models. In this paper we discuss the support for such an integrated generation leveraging the SODA Synthesizer framework and its modular structure. In particular, we present a new MLIR dialect (part of the SODA frontend) that allows expressing spiking neural network features (e.g., available resources, spiking sequences, analog signal reading, etc.) and illustrate how it enables mapping to Spiking Neurons and deployment to the related specialized hardware (which, in the digital domain, could be generated through the other existing layers of the SODA Synthesizer). We then discuss the opportunities for even deeper integration afforded by the hardware compilation infrastructure, providing a path towards the generation of complex heterogeneous artificial intelligence systems.

Curzel, Serena↗

DOE OSTI2021

Concurrent Optimization of Capital Cost and Expected O&M

Concentrating solar power (CSP) technologies can utilize heat from concentrated sunlight from a field of tracking mirrors to generate electricity, reform fuel, provide process heat, or augment fossil plant heat sources. Electricity-generating power tower systems focus light from thousands of independent heliostats onto a thermal receiver, which uses the focused light to warm a heat transfer fluid (HTF), typically, a molten nitrate salt. The HTF is then sent to a power generation cycle or diverted into thermal energy storage (TES) for later use. Thermal storage is – in principle – a straightforward proposition. However, optimal utilization of a TES resource is complex and multi-faceted: thermal energy may be dispatched to produce electricity immediately upon first availability, or thermal energy may be reserved for next-day peak periods at risk of filling storage and dumping energy, or a portion of the thermal energy can be reserved to maintain equipment temperatures, reducing power cycle startup time, etc. Many possible dispatch permutations variously emphasize producing peak power, operating through transients, expediting daily startup, etc. The best operation strategy can change day-to-day throughout the year, depending on the weather and market pricing forecasts. The project we describe in this report develops a software package that allows users to explore design optimization, operations decisions, and performance characterization of concentrating solar power tower plants. Users interface with the tool through a scripting language, and results are reported in time series tables, plots, runtime logs, and design outputs. Users choose from a list of variables such as tower height, solar multiple, design-point irradiance, thermal storage size, etc., and specify information about the system using a list of parameters. The software can then optimize the specified variables to reduce the cost of energy produced by the system while meeting certain production requirements, accounting for uncertain weather and electricity price forecasts, and correcting for equipment failures or repair time. The software we develop is the first comprehensive design tool of its kind to incorporate all of these aspects while being deployed as open source.

14 SOLAR ENERGY↗

DOE OSTI2024

Initial Feasibility Assessment of Agrivoltaics in Jackson County, IL

Consistent with concerns raised in other rural communities, the agricultural community in Jackson County, IL is reluctant to install ground based photovoltaic (PV) systems on prime agricultural land. Agrivoltaic solutions have the potential to mitigate community concerns of conversion of farmland to solar energy by allowing for both energy production and farming practices to occur on the same land area. To assess the potential for agrivoltaics in Jackson County, IL, the Jackson County Coalition requested technical assistance to perform an initial technoeconomic assessment, resource assessment, and feasibility assessment based on the unique agricultural context present in the area. In this paper, the National Renewable Energy Laboratory (NREL) interviewed five Jackson County experts for five key crops (vineyards, strawberries, pumpkins, apple and pear orchards, and hemp) to examine potential for agrivoltaics integration and identify key barriers that could hamper development. NREL performed technoeconomic analysis for different agrivoltaic system designs to determine the economic constraints and opportunities of agrivoltaics development. Overall, there is no one path for agrivoltaics success in Jackson County. Pilot projects can assist in demonstrating agrivoltaic feasibility to stakeholders reluctant to be first adopters. Based on preliminary analyses, agrivoltaic integration with vineyards may prove most feasible as the per acre returns of grapes are comparable with the returns needed to offset higher solar development costs for agrivoltaic systems. In terms of technical specifications of solar, pumpkins and strawberries could be integrated into more traditional solar designs, but there are concerns with shading and pest control. There is no one size fits all solution, and many options may need exploring before a workable solution is found.

14 SOLAR ENERGY↗

DOE OSTI2023

Simulations of Fuel-Air Mixing in a 7 Element Lean Direct Injection (LDI) Aviation Combustor

The increased accessibility of commercial aviation to the general population has in-creased the conventional jet fuel consumption, thereby causing increased CO2 emissions. One of the strategies to reduce the environmental impact is to use sustainable aviation fuels (SAFs). SAFs are jet fuels obtained from renewable resources such as biomass and waste streams such as plastics/municipal solid wastes. Even though the use of SAFs has been gaining importance over the last two decades, only a few numerical studies on their usage have been reported so far. In this study, two SAFs namely, Alcohol to Jet (ATJ) and Hydrotreated Esters and Fatty Acids (HEFA), are chosen and their use in a simple, Lead Direct Injection (LDI) combustor is studied. The focus of this study is limited to the thermo-chemical properties of the fuels and their impact on fuel distribution and evaporation. Hence, only non-reactive simulations are performed. A high accuracy, adaptive mesh refinement based low-Mach solver, PeleLMeX, is used for performing the simulations. The time-averaged flow results indicate faster evaporation of HEFA when compared to ATJ and Jet-A. The difference in fuel evaporation rates is attributed to the differences in fuel viscosity and surface tension properties and the concomitant variations in the fuel droplet size distributions.

adaptive mesh refinement↗

DOE OSTI2023

Simulations of Fuel-Air Mixing in a 7 Element Lean Direct Injection (LDI) Aviation Combustor: Preprint

The increased accessibility of commercial aviation to the general population has in-creased the conventional jet fuel consumption, thereby causing increased CO2emissions. One of the strategies to reduce the environmental impact is to use sustainable aviation fuels (SAFs). SAFs are jet fuels obtained from renewable resources such as biomass and waste streams such as plastics/municipal solid wastes. Even though the use of SAFs has been gaining importance over the last two decades, only a few numerical studies on their usage have been reported so far. In this study, two SAFs namely, alcohol to jet (ATJ) and hydrotreated esters and fatty acids (HEFA), are chosen and their use in a simple, lead direct injection (LDI) combustor is studied. The focus of this study is limited to the thermo-chemical properties of the fuels and their impact on fuel distribution and evaporation. Hence, only non-reactive simulations are performed. A high accuracy, adaptive mesh refinement based low-Mach solver, PeleLMeX, is used for performing the simulations. The time-averaged flow results indicate faster evaporation of HEFA when compared to ATJ and Jet-A. The difference in fuel evaporation rates is attributed to the differences in fuel viscosity and surface tension properties and the concomitant variations in the fuel droplet size distributions.

adaptive mesh refinement↗

DOE OSTI2024

Impact of Anthropogenic Aerosol Transport on Cloud Condensation Nuclei Activity During Summertime in Qilian Mountain, in the Northern Tibetan Plateau

Here in this study, we conducted field campaigns at two mountain-top observatories on the Qilian Mountains (QLM) in the northeastern Tibetan Plateau of China, which plays a vital role in sustaining water resources for the downstream arid and semi-arid regions. The two observatories, Waliguan Baseline Observatory (WLG) and Laohugou station (LHG), are situated on the eastern and western edge of the QLM, respectively. The objectives of this study were to examine the properties of atmospheric aerosols, CCN concentrations (NCCN) at varying supersaturation levels (SS = 0.2%–1.0%), and the hygroscopic nature of aerosols in the QLM, especially during the formation of orographic cloud. Notably, the average aerosol concentration and N CCN was approximately 2–3 factors higher at WLG compared to LHG. The chemical compositions of aerosols were primarily dominated by sulfate and organic aerosol (OA) at these two sites. A very high hygroscopicity parameter of aerosol calculated using chemical composition was observed at these two sites (0.37 ± 0.03 at LHG vs. 0.30 ± 0.04 at WLG). Enhanced aerosol loading episodes impacted by anthropogenic emission were observed at these two sites. Exploration on high-loading cases at each site, we found that the CCN activity was dominated by aerosol size, but the chemical processes of aerosol during the formation of orographic cloud could also be important in CCN activity, especially for low SS conditions. These findings collectively underscore the significant impact of anthropogenic air plumes on CCN concentrations in the QLM and their potential influence on precipitation patterns.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Stress Testing California's Hydroclimatic Whiplash: Potential Challenges, Trade‐Offs and Adaptations in Water Management and Hydropower Generation

Abstract Inter‐annual precipitation in California is highly variable, and future projections indicate an increase in the intensity and frequency of hydroclimatic “whiplash.” Understanding the implications of these shocks on California's water system and its degree of resiliency is critical from a planning perspective. Therefore, we quantify the resilience of reservoir services provided by water and hydropower systems in four basins in the western Sierra Nevada. Using downscaled runoff from 10 climate model outputs, we generated 200 synthetic hydrologic whiplash sequences of alternating dry and wet years to represent a wide range of extremes and transitional conditions used as inputs to a water system simulation model. Sequences were derived from upper (wet) and lower (dry) quintiles of future streamflow projections (2030–2060). Results show that carryover storage was negatively affected in all basins, particularly in those with lower storage capacity. All basins experienced negative impacts on hydropower generation, with losses ranging from 5% to nearly 90%. Reservoir sizes and inflexible operating rules are a particular challenge for flood control, as in extremely wet years spillage averaged nearly the annual basins' total discharge. The reliability of environmental flows and agricultural deliveries varied depending on the basin, intensity, and duration of whiplash sequences. Overall, wet years temporarily rebound negative drought effects, and greater storage capacity results in higher reliability and resiliency, and lesser volatility in services. We highlight potential policy changes to improve flexibility, increase resilience, and better equip managers to face challenges posed by whiplash while meeting human and environmental needs.

Environmental Sciences & Ecology↗

DOE OSTI2025

Electronic structure theory with molecular point group symmetries on quantum annealers

Quantum computation has the potential to revolutionize quantum chemistry through major speedups in computation times and an exponential reduction in computational resources. Here, we combine the symmetry-adapted Jordan–Wigner encoding based on the full Boolean symmetry group $\mathbb{Z}$$^{k}_{2}$ with our new implementation of the Xia–Bian–Kais (XBK) method for improving the efficiency of electronic structure theory calculations on quantum annealers, particularly by reducing the number of qubits needed to achieve the same accuracy. By providing a more extensive symmetry-adapted encoding (SAE) than previous work, we are able to simulate molecules larger than those previously reported that have been studied using methods developed for quantum annealers and without using an active space. We calculated the potential energy surfaces of H 2 , LiH, He 2 , H 2 O, O 2 , N 2 , Li 2 , F 2 , CO, BH 3 , NH 3 , and CH 4 , with the largest molecule in the STO-6G basis set requiring 16 qubits with our SAE, and compared them with full configuration interaction results. The application of SAE to the XBK method provides an exponential reduction in the size of the Hilbert space and scales well with the size of the problem. It does not introduce significant additional errors for even or large values of a key variational parameter that determines the number of ancilla qubits used in the XBK method’s Hamiltonian embedding, or for certain molecules such as He 2 and H 2 O. Here, we provide an explanation for this behavior and a recommendation on the usage of our method. In addition, we briefly discuss the potential of extracting electronic excited states from our method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗