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DOE OSTI2022

Achieving an 80% carbon-free electricity system in China by 2035

Dramatic reductions in solar, wind, and battery storage costs create new opportunities to reduce emissions and costs in China’s electricity sector, beyond current policy goals. This study examines the cost, reliability, emissions, public health, and employment implications of increasing the share of non-fossil fuel (“carbon free”) electricity generation in China to 80% by 2035. The analysis uses state-of-the-art modeling with high resolution load, wind, and solar inputs. The study finds that achieving an 80% carbon free electricity system in China by 2035 could reduce wholesale electricity costs, relative to a current policy baseline, while maintaining high levels of reliability, reducing deaths from air pollution, and increasing employment. In our 80% scenario, wind and solar generation capacity reach 3 TW and battery storage capacity reaches 0.4 TW by 2035, implying a rapid scale up in these resources that will require changes in policy targets, markets and regulation, and land use policies.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2023

Queued Up: Characteristics of Power Plants Seeking Transmission Interconnection As of the End of 2022 [Slides]

Proposed large-scale electric generation and storage projects must apply for interconnection to the bulk power system via interconnection queues. While most projects that apply for interconnection are not subsequently built, data from these queues nonetheless provide a general indicator for mid-term trends in developer interest. Berkeley Lab compiled and analyzed data from all seven ISOs/RTOs in concert with 35 non-ISO utilities, representing an estimated 85% of all U.S. electricity load. We include all "active" projects in these generation interconnection queues through the end of 2022, as well as data on "operational" and "withdrawn" projects where those data are available. We find that the amount of new electric capacity in these queues is growing dramatically, with over 2,000 gigawatts (GW) of total generation and storage capacity now seeking connection to the grid (over 95% of which is for zero-carbon resources like solar, wind, and battery storage). Solar (947 GW) and battery storage (~680 GW) are – by far – the fastest growing resources in the queues; combined they accounted for over 80% of new capacity entering the queues in 2022. Substantial wind (300 GW) capacity is also seeking interconnection, 38% of which is for offshore projects (113 GW). In total, about 1,250 GW of zero-carbon generating capacity is currently seeking transmission access, as is 82 GW of natural gas capacity. Hybrids projects (co-locating multiple generation and/or storage types) comprise a large – and increasing – share of proposed projects, particularly in CAISO and the non-ISO West. 457 GW of solar hybrids (primarily solar+battery) and 24 GW of wind hybrids are currently active in the queues; over half of battery storage in the queues is paired with generation. However, much of this proposed capacity will be withdrawn from the queues and not built. Among a subset of queues for which data are available, only 21% of the projects (and 14% of capacity) seeking connection from 2000 to 2017 have been built as of the end of 2022. Additionally, interconnection wait times are on the rise: The typical duration from connection request to commercial operation increased from <2 years for projects built in 2000-2007 to nearly 4 years for those built in 2018-2022 (with a median of 5 years for projects built in 2022).

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

UEMtomaton: A Source-Available Platform to Aid in Start-up of Ultrafast Electron Microscopy Labs

The steady rise in the number of ultrafast electron microscopy (UEM) labs, in addition to the opacity and lack of detailed descriptions of current approaches that would enable point-by-point construction, has created an opportunity for sharing common methods and instrumentation for (for example) automating data acquisition to assist in efficient lab start-up and to learn about common and robust protocols. In the spirit of open sharing of methods, we provide here a description of an entry-level method and user interface (UI) for automating UEM experiments, and we provide access to the source code and scripts (source-available) for ease of implementation or as a starting reference point for those entering or seeking to enter the field (https://github.com/CEMSFlannigan/UEMtomaton/releases/tag/v1.0). Core instrumentation and physical connections in the UEM lab at Minnesota are described. Interface communication schemes consisting of duo server-client pairs between critical components – the optical delay stage and the UEM digital camera – are presented, with emphasis placed on describing the logic and communications sequence designed to conduct automated series acquisitions. An application designed and programmed with C++/CLI as Windows Forms in Microsoft Visual Studio – dubbed UEMtomaton – is also presented. Key to the UI layout is centralization of the automation tasks and establishment of communication within the software rather than by interfacing with each individual workstation. It is our hope that this note provides useful insight for current and future UEM researchers, particularly with respect to generalizability and portability of the approach to emerging labs. Here, we note that while this basic, entry-level approach is certainly not the most sophisticated or comprehensive of those currently in use, we feel there is nevertheless value in clearly communicating a proven straightforward method to hopefully lower the barrier to entry into the field.

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

A Configuration Based Pumped Storage Hydro Model in the MISO Day-Ahead Market

Pumped storage hydro units (PSHU) can provide flexibility to power systems. This becomes particularly valuable in recent years with the increasing shares of intermittent renewable resources. However, due to emphasis on thermal generation in the current market practices, the flexibility from PSHUs have not been fully explored and utilized. This paper proposes a configuration based pumped storage hydro (PSH) model for the day-ahead market, in order to enhance the use of PSH resources in the system. A strategic design of incorporating and fully optimizing PSHUs in the day-ahead market is presented. Here, we show the compactness of the proposed model. Numerical studies are presented in an illustrative test system and the Midcontinent Independent System Operator (MISO) system.

13 HYDRO ENERGY↗

DOE OSTI2020

Lighting Technology Energy Solutions (LiTES) (Final Technical Report)

The Lighting Technologies Energy Solutions (LiTES) Program Final Technical Report is a collaborative effort between NextEnergy, Consumers Energy, DTE Energy (DTE) and the Detroit Joint Apprentice Training Center (DJATC) to evaluate customer and contractor experiences deploying advanced/networked lighting controls systems (ALC/NLC). The LiTES Program, funded by the US Department of Energy (DOE), sought to reduce energy use in small and medium commercial buildings (SMCB) by accelerating the adoption of ALC/NLC through contractor training and technology deployment. Leveraging recommendations already outlined by the Design Lights Consortium Commercial Advanced Lighting Controls (DLC CALC) project, NextEnergy led an effort to train contractors, evaluate the experience of ALC/NLC demonstration projects, identify opportunities to reduce market barriers, and accelerate the increased adoption of ALC/NLC technologies within SMCB. The LiTES Program defined SMCB as commercial buildings under 100,000 square feet. The LiTES Program efforts also included evaluating current ALC/NLC utility incentives, piloting ALC/NLC incentives specific to SMCB, and identifying opportunities to better align utility incentives with current ALC/NLC technology to support accelerating the adoption of ALC/NLC in SMCB. This report shares the survey results and M&V data findings, including energy savings, market barriers, experience of installations, impact of incentives/financing programs and provides recommendations for the increased deployment of ALC/NLC systems in small and medium commercial buildings. Utility survey results, incentive alternatives and recommendations, including a cost benefit analysis outlining energy and economic impacts of the provided ALC/NLC incentives on SMCB projects are also provided.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Modeling the Functional Forms of Grid Disturbances

This report introduces a functional form that may be used to quantitatively predict the impacts of new grid tools and changing system qualities on the likelihoods, durations, and depths of various grid disturbances. Each disturbance scenario is modeled to have three component stages—avoidance, reactance and recovery, which together parametrically estimate one disturbance’s impacts. The modeled scenario is then placed and replicated within an analysis period to represent the likelihood or frequency of the scenario and its consequent impacts. Whereas analysts have struggled to define and apply metrics for grid resilience, the functional form introduced by this report shares units of measurement with accepted grid-status measures (e.g., numbers of customers currently experiencing a service outage). Furthermore, the integrated and averaged functional form over an analysis period provides a meaningful normalized performance metric (e.g., customer outage minutes per year) that is ultimately independent of the duration of the period of. The approach may be applied similarly regardless of the severity or frequency of the disturbances that are being analyzed. Because metrics can be chosen to be identical in both the hypothetical future and the actual historical past, the historical past eventually becomes the test of the future predictions, at least in a statistical sense. The authors originally developed this approach to facilitate analysis of the effects of transactive energy (TE) systems effects on electric power grid resilience. TE systems invite energy suppliers and consumers to actively collaborate toward the discovery of, and their responses to, the locational value of energy. The findings from this process are often embodied as energy prices, the dynamics of which indicate the locational value of energy and can further represent important grid service needs. While some academic papers claim to quantify the value of a specific TE system design toward grid resilience, the answer, in general, has been elusive. Not only do multiple and conflicting definitions of resilience and reliability exist, but countless TE systems are being invented. We conclude the following: (1) The ideal analysis should harmonize rather than differentiate resilience and reliability. Therefore, this report uses the more general term disturbance whenever the overloaded terms resilience and reliability can be avoided. (2) The effectiveness of TE systems must be mapped to underlying qualities of a TE system, thereby avoiding presumptions that every TE design offers similar advantages. The authors seek to evaluate the parametric effects of TE system qualities (e.g., spatial granularity, granularity of time steps, length of future prediction horizon) on avoiding, reacting to, and recovering from grid disturbances. Furthermore, any advantages (or disadvantages) must be fairly compared with the many alternative tools, systems, and strategies that might offer comparable benefits.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Evaluating Application Characteristics for GPU Portability Layer Selection

GPUs have become the dominant source of computing power for high performance computing and are increasingly being used across the High Energy Physics computing landscape for a wide variety of tasks. Though NVIDIA is currently the main provider of GPUs, AMD and Intel are rapidly increasing their market share. As a result, programming using a vendor-specific language such as CUDA can significantly reduce deployment choices. There are a number of portability layers such as Kokkos, Alpaka, SYCL, OpenMP and std::par that permit execution on a broad range of GPU and CPU architectures, significantly increasing the flexibility of application programmers. However, each of these portability layers has its own characteristics, performing better at some tasks and worse at others, or placing limitations on aspects of the application. In this presentation, we report on a study of application and kernel characteristics that can influence the choice of a portability layer and show how each layer handles these characteristics. We have analyzed representative heterogeneous applications from CMS (patatrack and p2r), DUNE (Wire-Cell Toolkit), and ATLAS (FastCaloSim) to identify key application characteristics that have different behaviors for the various portability technologies. Using these results, developers can make more informed decisions on which GPU portability technology is best suited to their application.

Atif, Mohammad [Brookhaven]↗

DOE OSTI2022

Modernization efforts for the R -Matrix code SAMMY [Abstract]

The R-Matrix code SAMMY is a widely used nuclear data evaluation code focused on the resolved range, which includes corrections for experimental effects. The code is still mostly written in Fortran 77, and uses a memory management system suitable for the time of its initial writing (1984). A modernization effort is under way to bring the code in-line with modern software development practices. A continuous-integration testing framework was added, automating the large existing set of test cases. It is run on every commit. The memory management was updated to current standard practices suitable for modern software analysis tools. The code can be obtained from https://code.ornl.gov/RNSD/SAMMY. The resonance parameters and covariance information are now stored in C++ objects shared by SAMMY and AMPX, the processing code that generates nuclear data libraries for SCALE. This allows for easier maintenance and access to the resonance parameters inside and outside of SAMMY. This feature is already used by accessing and changing parameters in memory in the Bayesian Monte Carlo Evaluation Framework for Cross Sections Nuclear Data and Integral Benchmark Experiments project, Further plans include the switch to the ENDF reading and writing routines in AMPX, as these routines are more robust, easier to maintain, and support more features. Of note here is support for the new GNDS format. Previously it wasn’t easy to share the full covariance matrix for evaluations containing more than one isotope due to limitations on the ENDF format; this is now supported in GNDS. The data are currently available in a binary SAMMY format and can be exported to GNDS to make them more widely available and sharable. The next step will be to use the same resonance processing code at 0K in AMPX and SAMMY as one of the available Reich-Moore R-Matrix formalism. The first step toward this goal is to isolate the reconstruction into a module that takes resonance parameters as its input and does not depend on SAMMY global parameters. This goal has been achieved and it should now be possible to more easily change the resonance formalism and add enhancements as the Phenomenological R-Matrix parameterization of direct, doorway, and compound nuclear reactions discussed elsewhere on this conference. This concerted modernization and enhancement effort provides multiple advantages to the nuclear data community. It will allow parameter optimization using enhanced formalisms, including experimental effects, that better match complex experimental data. Then those evaluated parameters can immediately be passed off to AMPX to be reconstructed with the exact same cross section model and be put into a data library for subsequent testing using SCALE and the Valid Benchmark suite or other suitable benchmark suites.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Highly Oxidized Oxide Surface toward Optimum Oxygen Evolution Reaction by Termination Engineering

The oxygen evolution reaction (OER) is a critical step for sustainable fuel production through electrochemistry process. Maximizing active sites of nanocatalyst with enhanced intrinsic activity, especially the activation of lattice oxygen, is gradually recognized as the primary incentive. Since the surface reconfiguration to oxyhydroxide is unavoidable for oxygen-activated transition metal oxides, developing a surface termination like oxyhydroxide in oxides is highly desirable. In this work, we demonstrate an unusual surface termination of (111)-facet Co 3 O 4 nanosheet that is exclusively containing edge-sharing octahedral Co 3+ similar to CoOOH that can perform at approximately 40 times higher current density at 1.63 V (vs RHE) than commercial RuO 2 . It is found that this surface termination has an oxidized oxygen state in contrast to standard Co-O systems, which can serve as active site independently, breaking the scaling relationship limit. Finally, this work forwards the applications of oxide electrocatalysts in the energy conversion field by surface termination engineering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Excited-state electronic structure of molecules using many-body Green’s functions: Quasiparticles and electron–hole excitations with VOTCA-XTP

Here, we present the open-source VOTCA-XTP software for the calculation of the excited-state electronic structure of molecules using many-body Green’s function theory in the GW approximation with the Bethe–Salpeter equation (BSE). This work provides a summary of the underlying theory and discusses the details of its implementation based on Gaussian orbitals, including resolution-of-identity techniques and different approaches to the frequency integration of the self-energy or acceleration by offloading compute-intensive matrix operations using graphics processing units in a hybrid OpenMP/Cuda scheme. A distinctive feature of VOTCA–XTP is the capability to couple the calculation of electronic excitations to a classical polarizable environment on an atomistic level in a coupled quantum- and molecular-mechanics (QM/MM) scheme, where a complex morphology can be imported from Molecular Dynamics simulations. The capabilities and limitations of the GW–BSE implementation are illustrated with two examples. First, we study the dependence of optically active electron–hole excitations in a series of diketopyrrolopyrrole-based oligomers on molecular-architecture modifications and the number of repeat units. Second, we use the GW–BSE/MM setup to investigate the effect of polarization on localized and intermolecular charge-transfer excited states in morphologies of low-donor content rubrene–fullerene mixtures. These showcases demonstrate that our implementation currently allows us to treat systems with up to 2500 basis functions on regular shared-memory workstations, providing accurate descriptions of quasiparticle and coupled electron–hole excited states of various characters on an equal footing.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2026

QCD splitting functions beyond kinematical limits

We present a systematic decomposition of QCD splitting functions into scalar dipole radiators and pure splitting remainders up to second order in the strong coupling. The individual components contain terms that are formally subleading in soft or collinear scaling parameters, but well understood and universal due to their origin in scalar QCD. The multipole radiator functions which we derive share essential features of the known double-soft and one-loop soft gluon currents, and are not based on kinematical approximations.

Campbell, John M. [Fermilab] (ORCID:00000002136193↗

DOE OSTI2021

Middle Kittanning Coal Waste and Underclay as an Alternative Rare Earth Elements Feedstock

In order to secure domestic sources of rare earth elements (REE) from coal related materials, there must be validation of representative feedstocks. Actively producing coal mines that target the Middle Kittanning coal seam in the Appalachian Basin were compiled. These mines were cross-referenced with publicly available geochemical data such as the U.S. Geological Survey (USGS) Earth Mapping Resources Initiative geochemical data along with samples evaluated and characterized by the National Energy Technology Laboratory (NETL). This work evaluated the extent of elevated Middle Kittanning underclay concentrations of REE in comparison to other underclay formations. Therefore, further up-scaling of research associated with the separation and extraction of REE and other critical minerals can be beneficial to utilizing domestic REE supplies for various technology sectors, to include energy, biomedical, and defense. Numerous current active mines targeting the Middle Kittanning coal seam represent a geographically significant opportunity for shared feedstocks and collaborations to further understand the role of Middle Kittanning underclay as a critical mineral feedstock.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2024

Core Model Proposal #399: Updating the SSP Database (v3.0) (Population, GDP, and Labor Force) and Labor Productivity (KLEM)

This Core Model Proposal (CMP) updates the Shared Socioeconomic Pathway (SSP) database to a recent version (v3.0.1; released in 2024) within GCAM. Currently, GCAM relies on socioeconomic drivers, including population, GDP, and labor force projections, from the original SSP database version released in 2013. These projections, provided by independent socioeconomic dynamic models (e.g., multi-dimensional demographic models and macroeconomic models of convergence growth), may need regular updates when (1) near-term observations become available and (2) there are updates and advancements in the socioeconomic modeling. Timely updates of socioeconomic drivers in global economic equilibrium and multisector dynamic modeling will ensure (1) alignment of historical years and near-term projections with observations, enhancing base year calibrations, including calibration parameters and labor productivity, and (2) improvement of long-term projections with updated socioeconomic drivers, which set the scale of the economy. This CMP updates the SSP data (from v2013 to v2024) and also fixes/reconciles historical GDP data sources in GCAM. We investigate the impact of these updates on GCAM projections.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Simple Scattering: Lipid nanoparticle structural data repository

Lipid nanoparticles (LNPs) are being intensively researched and developed to leverage their ability to safely and effectively deliver therapeutics. To achieve optimal therapeutic delivery, a comprehensive understanding of the relationship between formulation, structure, and efficacy is critical. However, the vast chemical space involved in the production of LNPs and the resulting structural complexity make the structure to function relationship challenging to assess and predict. New components and formulation procedures, which provide new opportunities for the use of LNPs, would be best identified and optimized using high-throughput characterization methods. Recently, a high-throughput workflow, consisting of automated mixing, small-angle X-ray scattering (SAXS), and cellular assays, demonstrated a link between formulation, internal structure, and efficacy for a library of LNPs. As SAXS data can be rapidly collected, the stage is set for the collection of thousands of SAXS profiles from a myriad of LNP formulations. In addition, correlated LNP small-angle neutron scattering (SANS) datasets, where components are systematically deuterated for additional contrast inside, provide complementary structural information. The centralization of SAXS and SANS datasets from LNPs, with appropriate, standardized metadata describing formulation parameters, into a data repository will provide valuable guidance for the formulation of LNPs with desired properties. To this end, we introduce Simple Scattering, an easy-to-use, open data repository for storing and sharing groups of correlated scattering profiles obtained from LNP screening experiments. Here, we discuss the current state of the repository, including limitations and upcoming changes, and our vision towards future usage in developing our collective knowledge base of LNPs.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Development of an ERL for Coherent Electron Cooling at the Electron-Ion Collider

The Electron-Ion Collider (EIC) is currently under development of to be built at Brookhaven National Lab and requires cooling during collisions in order to preserve the quality of the hadron beam despite degradation due to intra-beam scattering and beam-beam effect. An Energy Recovery Linac (ERL) is being designed to deliver the necessary electron beam for the Coherent electron Cooling (CeC) of the hadron beam, with an electron bunch charge of 1 nC and an average current of 100 mA; two modes of operation are being developed for 150 and 55 MeV electrons, corresponding to 275 and 100 GeV protons. The injector of this SHC-ERL is shared with the Precooler ERL, which cools lower energy proton beams via bunched-beam cooling, as used in Low Energy RHIC electron Cooling (LEReC). This paper reviews the current state of the design.

Accelerator Physics↗

DOE OSTI2021

Realizing the data-driven, computational discovery of metal-organic framework catalysts

Metal-organic frameworks (MOFs) have been widely investigated for challenging catalytic transformations due to their well-defined structures and high degree of synthetic tunability. These features, at least in principle, make MOFs ideally suited for a computational approach towards catalyst design and discovery. Nonetheless, the widespread use of data science and machine learning to accelerate the discovery of MOF catalysts has yet to be substantially realized. In this review, we provide an overview of recent work that sets the stage for future high-throughput computational screening and machine learning studies involving MOF catalysts. This is followed by a discussion of several challenges currently facing the broad adoption of data-centric approaches in MOF computational catalysis, and we share possible solutions that can help propel the field forward.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Ocean Energy for Ocean Worlds

Energy systems generating power from ocean waves, currents, tides, and thermal and salinity gradients are being developed to power oceanographic instrumentation and autonomous vehicles in Earth’s oceans. Exploration missions enabled or extended with in-situ energy harvesting on Earth may be similar to those on extra-terrestrial ocean worlds including mapping, biogeochemical sampling, acoustic monitoring, search for building blocks of life, and physical oceanographic characterization. With the addition of ocean energy available at the point of observation, data can be collected on larger spatial and temporal scales, enabling more comprehensive missions on other worlds. Power resource characteristics (e.g. current speed, variability) will similarly need to be assessed. Earth and extra-terrestrial ocean missions share vast technical challenges including high expense, need for advanced autonomy, ability to survive in the harshest environments, and limited communications or opportunities for intervention. Marine energy systems may be the only option for in-situ generation in certain scenarios (e.g., under a thick layer of ice) or advantageous over onboard energy storage options that may interfere with the natural environment (e.g., radioisotope thermoelectric generators). This work provides an overview of existing marine energy technology pertaining to ocean observations, highlights emerging research and development and new funding and program initiatives, explores similarities in mission requirements between terrestrial and extra-terrestrial applications, and suggests innovation pathways towards enabling high-value ocean world exploration powered by ocean energy.

Cavagnaro, Robert J.↗

DOE OSTI2024

Top Research Challenges and Opportunities for Near Real-Time Extreme-Scale Visualization of Scientific Data

The rapid advancement in scientific simulations and experimental facilities has resulted in the generation of vast amounts of data at unprecedented scales. The analysis and visualization of large amounts of data is a challenge in and of itself, but the requirements for timeliness significantly magnify these difficulties. Near real-time visualization is critical to monitor and analyze the data produced by these large facilities, but current production tools are not well-suited to these requirements. In this position paper, we share our perspective on some of the challenges, and thus, opportunities for research that stand in the way of near-real-time visualization of large scientific data.

Pugmire, Dave↗