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Universal parameters of bulk-solvent masks

The bulk solvent is a major component of biomacromolecular crystals that contributes significantly to the observed diffraction intensities. Accurate modelling of the bulk solvent has been recognized as important for many crystallographic calculations. Owing to its simplicity and modelling power, the flat (mask-based) bulk-solvent model is used by most modern crystallographic software packages to account for disordered solvent. In this model, the bulk-solvent contribution is defined by a binary mask and a scale (scattering) function. The mask is calculated on a regular grid using the atomic model coordinates and their chemical types. The grid step and two radii, solvent and shrinkage, are the three parameters that govern the mask calculation. They are highly correlated and their choice is a compromise between the computer time needed to calculate the mask and the accuracy of the mask. It is demonstrated here that this choice can be optimized using a unique value of 0.6 Å for the grid step irrespective of the data resolution, and the radii values adjusted correspondingly. The improved values were tested on a large sample of Protein Data Bank entries derived from X-ray diffraction data and are now used in the computational crystallography toolbox ( CCTBX ) and in Phenix as the default choice.

36 MATERIALS SCIENCE↗

Integrated Smart Distribution RD&D Project Final Technical Report

Title XIII of the Energy Independence and Security Act of 2007 (EISA), tasked OE with accelerating the commercialization, deployment and integration of advanced digital systems that are needed to modernize the nation’s electricity delivery network for enhanced interoperability and cyber security. To support this mandated task, a goal of the SGR&D Program is to develop technology with the ability to dynamically optimize grid operations and resources and incorporate demand response and consumer participation. The majority of historical research and development in the domain of distribution management systems (DMS) had focused on classical, radial and passive networks with one-way power flow from transmission to distribution systems and thus to the end customer. With the focus on customers, a bottom-up approach required a completely new thinking in real-time operations, and automation, of smart distribution systems. Thus, the GE team embarked on a project with a plan of two distinct phases. Work during the first phase concentrated on research and development (R&D) for the first three years. The second phase, lasting approximately two years, accomplished the demonstration of the use cases developed during the first phase, with further sharing and dissemination of the research at industry events. The consolidated technical scope of the project can be summarized into the following six areas: Advanced distribution modeling capability to accurately simulate/model smart grid operations. Accurate representation of the distribution system in real- or near real-time (capture real-time topology). Interoperability with, and seamless communication between, other management systems and databases used by the utility Simulation of distribution systems based on real-time operational planning to analyze the benefits of smart grid assets. Integration of network, market, and renewable resource models for next generation DMS. Management and forecasting of DER (Distributed Generation, Storage, Demand Response).

14 SOLAR ENERGY↗

High-Voltage DC MULTI-terminal SIMulation (HVDC MULTISIM): Technical Program Summary

Expansion of the power grid in the USA is essential to fulfilling the rising energy demand of the country. In particular, the transmission grid, a network of electrical energy corridors that enable the flow of large amounts of energy from the point of generation to the point of consumption, needs significant expansion to cater to this growth of electrification. The current infrastructure is also dated, and any new transmission corridor should be based on a vision of building a modern infrastructure that is futureproof. High voltage DC (HVDC) transmission technology falls in this category: it is the most economical way to build large transmission lines and relies on sophisticated electronics and flexible controls, rather than just passive components like switchgear and transformers. This project is aimed at establishing the technical and economic feasibility of a network of HVDC lines that are interconnected to form a multi-terminal DC network. HVDC transmission is not a new technology and United States has a number of such lines; however, these are point to point transmissions and do not form a DC grid. Modeling and analyzing DC grids is challenging since there are no established modeling tools and the traditional ways of modeling AC grids fall short of providing the fidelity required the fast dynamics of the DC grid. This project aims to build a software-in-the-loop simulator for a multi-terminal HVDC grid, called MULTISIM and, establish new control and protection algorithms to operate such a connected DC system. NLR, a key partner, established the core framework of the MULTISIM simulator and validated its functionality. The GE Vernova team, created a full-scale model of a four-terminal HVDC network using PSCAD (Power Systems Computer Aided Design) software and established the baseline performance of the system during normal and fault operation. The project was started on 10/12024 with a kick-off meeting held on 12/11/2024 and ran through two quarters till termination. All the tasks, milestones and deliverables during this period were met. Several interim reports detailing the various tasks were submitted. The following sections provide details on the completed tasks till the project pause and termination after Q2.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Rechargeable Zinc Alkaline Anodes for Long-Cycle Energy Storage

Zinc alkaline anodes command significant share of consumer battery markets and are a key technology for the emerging grid-scale battery market. Improved understanding of this electrode is required for long-cycle deployments at kWh and MWh scale due to strict requirements on performance, cost, and safety. For this article, we give a modern literature survey of zinc alkaline anodes with levelized performance metrics and also present an experimental assessment of leading formulations. Long-cycle materials characterization, performance metrics, and failure analysis are reported for over 25 unique anode formulations with up to 1500 cycles and ~1.5 years of shelf life per test. Statistical repeatability of these measurements is made for a baseline design (fewest additives) via 15 duplicates. Baseline design capacity density is 38 mAh per mL of anode volume, and lifetime throughput is 72 Ah per mL of anode volume. We then report identical measurements for anodes with improved material properties via additives and other perturbations, some of which achieve capacity density over 192 mAh per mL of anode volume and lifetime throughput of 190 Ah per mL of anode volume. Novel in operando X-ray microscopy of a cycling zinc paste anode reveals the formation of a nanoscale zinc material that cycles electrochemically and replaces the original anode structure over long-cycle life. Ex situ elemental mapping and other materials characterization suggest that the key physical processes are hydrogen evolution reaction (HER), growth of zinc oxide nanoscale material, concentration deficits of OH – and ZnOH 4 2– , and electrodeposition of Zn growths outside and through separator membranes.

25 ENERGY STORAGE↗

Equity‐aware power distribution system restoration

Abstract The efficient, reliable, and resilient supply of electricity has become essential for social and economic well‐being of the modern society. However, more frequent occurrence of extreme weather events has exposed inequity in the planning and operation practices of power distribution systems, evidenced in higher vulnerability and longer power interruptions for some parts of the grid as compared to others. This paper proposes an equity‐aware power distribution system restoration model in an effort to ensure a more equitable yet resilient power distribution operation after outages. To this end, the proposed equity‐aware distribution system restoration model balances the efficiency of the restoration operation and the equitable allocation of distributed energy resources among affected customers after an outage, while prioritizing the critical infrastructure (e.g. hospitals). The results demonstrate the effectiveness of the proposed framework to ensure a more equitable restoration process as measured by the proposed fairness and restoration performance indices.

Engineering↗

Validation of LOCA2 and STAR-ESDM Statistically Downscaled Products

The National Climate Assessment (NCA) is the preeminent national report examining current and future risks posed by climate change. Countless agencies, policymakers, stakeholders and other end-users rely upon guidance from the NCA to plan for an uncertain future. These groups all depend on modern curated data, provided alongside the NCA, to quantify the impact of climate change on metrics of relevance for their decision processes. In its fifth iteration (NCA5), two statistically downscaled ensemble products, each providing data at grid spacing of approximately 5km over the contiguous United States, were selected to accompany the report. These include LOCalized Analogs version 2 (LOCA2) and Seasonal Trends and Analysis of Residuals Empirical-Statistical Downscaling Model (STAR-ESDM). Both data products are produced through a process known as statistical downscaling, where relatively coarse Global Climate Model (GCM) data is refined to locally relevant scales through the application of scientifically-supported empirical and algorithmic relationships. In support of the NCA effort, this report provides an independent validation of these two products against historical observations, with a focus on precipitation and near-surface temperature variables. Based on the results of this validation, several recommendations are provided related to the use of these data products. The structure of this report is as follows: In section 2, we review three gridded observational products that are used as part of our intercomparison. In section 3, we describe the two statistical downscaling techniques and their corresponding datasets that are the focus of this study. In section 4, the methodology we employ for validation is described. Section 5 provides results of the validation, which in turn motivate our recommendations on the use of these data products. A brief summary is provided in section 6.

54 ENVIRONMENTAL SCIENCES↗

The hydrodynamics of the formation of microlayers beneath vapour bubbles growing on a heated substrate

Thin layers of liquid are known to be 'left behind' beneath essentially the entire extent of the (approximately) hemispherical bubbles that grow rapidly at low pressures on heated substrates. The formation of these 'microlayers' has been well established by modern sophisticated experimental observations. Whilst the rapid evaporation of these layers can make a dominant contribution to the formation and growth of these bubbles, their effect is incorporated into CFD boiling analysis via semiempirical 'sub-grid scale' modelling, and the physics of the formation and the prediction of the characteristics of the microlayers have received little attention. We present here an investigation into their formation via the solution of the full Navier Stokes equations for viscous flow. This investigation has allowed us to demonstrate that the overall extent of the micro-layer is a function of the balance of inertial and surface tension forces that control the macroscopic expansion of the bubble. The inertial effects inhibit the growth of the bubble away from the wall, and force it to adopt a more hemispherical shape, with a larger 'contact' area with the substrate. Beneath this 'contact' area a micro-layer is formed by liquid being left behind as the bubble grows. The depth of the micro-layer left behind seems to depend largely upon the viscous forces at work in the flow near the wall. (authors)

42 ENGINEERING↗

Partnership for Edge Physics Simulation (EPSI)

We propose to develop advanced simulation codes, based upon an extreme parallelism, first principles kinetic approach, to address the challenges associated with the edge region of magnetically confined plasmas. This work is relevant to both existing magnetic fusion facilities and essential for next-generation burning plasma experiments, such as ITER where success is critically dependent upon H-mode operation achieving an edge pedestal of sufficient height for good core plasma performance without producing deleterious large scale edge localized instabilities. The plasma edge presents a well-known set of multi-physics, multi-scale problems involving complex 3D magnetic geometry. Perhaps the greatest computational challenge is the lack of scale separation – temporal scales for drift waves, Alfven waves, ELM dynamics for example have strong overlap. Similar overlap occurs on the spatial scales for the ion poloidal gyro-radius, drift wave and pedestal width. The traditional approach of separating fusion problems into weakly interacting spatial or temporal domains clearly breaks down in the edge. A full kinetic model (full-f model) must be solved to understand and predict the edge physics including non-equilibrium thermodynamic issues arising from the magnetic topology (the open field lines producing a spatially sensitive velocity hole), plasma wall interactions, neutral and atomic physics. The plan here is to model these phenomena within a comprehensive first principles set of equations without the need for the insurmountable multiple-codes coupling issues by building on the XGC1 code developed under the SciDAC Proto-FSP Center for Plasma Edge Simulation (CPES). This proposal includes the critical participants in the XGC1 development. We propose enhancing the capability of XGC1 by including all the important turbulence physics contained in kinetic ion and electron electromagnetic dynamics, by extending the PIC technology to incorporate several positive features found in the Eulerian grid technology, combining the coarse grained XGC0 code into it with a multiscale projective time integration technique to be developed in the project for experimental time scale simulation of the edge multi-physics, and by implementing modern computational technologies to move forward with the extreme scale heterogeneous hardware/software platform development. Ultra-fast edge localized instabilities, involving compressional Alven modes, will be studied using a proper MHD or two-fluid codes employing kinetic closure information from XGC. The proposed research integrates the most important physical processes on overlapping temporal and spatial scales, to study (i) transitions and thresholds for enhanced confinement regimes, (ii) the predictive understanding of the edge pedestal formation, structure and dynamics, (iii) the effect of the edge plasma on the core confinement, (iv) the physics of Edge Localized Modes and their suppression or mitigation via external control techniques, and (v) the heat load on the material wall. Our approach will implement physical models that are valid in their relevant collisionality regimes for current experiments and future burning plasma devices. Comparisons with experimental data will be made at multiple levels including characterization of turbulence dynamics, flux-gradient responses in the energy, particle and momentum channels, and observations of global phenomena such as L-H transitions, momentum generation, ELM dynamics, ELM-free regimes and the tokamak density limit. The proposal team has established strong connections, through joint membership, with other organizations that will be critical for success. These include FASTMath, SUPER and QUEST Institutes respectively for meshing tools and solvers; code performance tuning and uncertainty quantification as well as a proposed Data Management and Visualization Institute.. We will also be teaming with ongoing fusion SciDAC’s: CSWPI for RF-edge plasmas interactions; CEMM for the M3D MHD simulations and with PEPSC for incorporation of energetic particle physics. Finally, the team includes representatives from each of the major U.S. experimental facilities who will coordinate the validation program and the development of synthetic diagnostics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Identification of pressure points in modern power systems using transfer entropy

Power shortages disrupt daily life, economic activity, and essential services. In modern power systems, weather is an increasingly important driver of reliability: high temperatures raise demand and limit transmission capacity, and calm or cloudy periods reduce wind and solar supply. Using a data-driven analysis, this study identifies grid infrastructure whose operating patterns help predict power shortages. The results show that reliability risks often emerge from interacting stresses across generation, transmission, and demand, rather than from single bottlenecks. By clarifying how system stress propagates through the grid, this diagnostic perspective helps explain why shortages occur under specific conditions and can complement traditional planning and operational tools to support adaptive reliability strategies, targeted monitoring, and coordinated infrastructure investments.

power systems↗

Derivation of a New Smoke Emissions Inventory using Remote Sensing, and Its Implications for Near Real-Time Air Quality Applications

A new emissions inventory of particulate matter (PM) is being derived mainly from remote sensing data using fire radiative power (FRP) and aerosol optical depth (AOD) retrievals from the Moderate Resolution Imaging Spectroradiometer (MODIS) instrument, as well as wind data from the Modern Era Retrospective-Analysis for Research and Applications (MERRA) reanalysis dataset, which spans the satellite era. This product is generated using a coefficient of emission, C(sub e), that has been produced on a 1x1 degree global grid such that, when it is multiplied with satellite measurements of FRP or its time-integrated equivalent fire radiative energy (FRE) retrieved over a given area and time period, the corresponding PM emissions are estimated. This methodology of using C(sub e) to derive PM emissions is relatively new and advantageous for near real-time air quality applications compared to current methods based on post-fire burned area that may not provide emissions in a timely manner. Furthermore, by using FRP to characterize a fire s output, it will represent better accuracy than the use of raw fire pixel counts, since fires in individual pixels can differ in size and strength by orders of magnitude, resulting in similar differences in emission rates. Here we will show examples of this effect and how this new emission inventory can properly account for the differing emission rates from fires of varying strengths. We also describe the characteristics of the new emissions inventory, and propose the process chain of incorporating it into models for air quality applications.

Ellison, Luke↗

Climates of Warm Earth-Like Planets. I. 3D Model Simulations

We present a large ensemble of simulations of an Earth-like world with increasing insolation and rotation rate. Unlike previous work utilizing idealized aquaplanet congurations we focus our simulations on modern Earth-like topography. The orbital period is the same as modern Earth, but with zero obliquity and eccentricity. The atmosphere is 1 bar N2-dominated with CO2=400 ppmv and CH4=1 ppmv. The simulations include two types of oceans; one without ocean heat transport (OHT) between grid cells as has been commonly used in the exoplanet literature, while the other is a fully coupled dynamic bathtub type ocean. The dynamical regime transitions that occur as day length increases induce climate feedbacks producing cooler temperatures, rst via the reduction of water vapor with increasing rotation period despite decreasing shortwave cooling by clouds, and then via decreasing water vapor and increasing shortwave cloud cooling, except at the highest insolations. Simulations without OHT are more sensitive to insolation changes for fast rotations while slower rotations are relatively insensitive to ocean choice. OHT runs with faster rotations tend to be similar with gyres transporting heat poleward making them warmer than those without OHT. For slower rotations OHT is directed equator-ward and no high latitude gyres are apparent. Uncertainties in cloud parameterization preclude a precise determination of habitability but do not a affect robust aspects of exoplanet climate sensitivity. This is the first paper in a series that will investigate aspects of habitability in the simulations presented herein. The datasets from this study are open source and publicly available.

Planetary systems↗

The Applied Mathematics for Power Systems (AMPS)

Increased deployment of new technologies, e.g., renewable generation and electric vehicles, is rapidly transforming electrical power networks by crossing previously distinct spatiotemporal scales and invalidating many traditional approaches for designing, analyzing, and operating power grids. This trend is expected to accelerate over the coming years, bringing the disruptive challenge of complexity, but also opportunities to deliver unprecedented efficiency and reliability. Our Applied Mathematics for Power Systems (AMPS) Center will discover, enable, and solve emerging mathematics challenges arising in power systems and, more generally, in complex engineered networks. We will develop foundational applied mathematics resulting in rigorous algorithms and simulation toolboxes for modern and future engineered networks. The AMPS Center deconstruction/reconstruction approach 'deconstructs' complex networks into sub-problems within non-separable spatiotemporal scales, a missing step in 20th century modeling of engineered networks. These sub-problems are addressed within the appropriate AMPS foundational pillar - complex systems, control theory, and optimization theory - and merged or 'reconstructed' at their boundaries into more general mathematical descriptions of complex engineered networks where important new questions are formulated and attacked. These two steps, iterated multiple times, will bridge the growing chasm between the legacy power grid and its future as a complex engineered network.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Formulation of Three-Phase State Estimation Problem Using a Virtual Reference

State Estimation (SE) is the backbone of modern Energy Management System (EMS) due its capability of processing real time measurements and provide reliable information to system operators. Since its introduction to power systems in the 70’s, SE has been widely used in transmission networks. Distribution grids on the other hand lack sufficient number of real time measurements, and for that reason SE has not been widely implemented on these systems. The recent increase in the number of renewable energy sources connected to the grid at lower voltage levels, the advent of Distribution Automation (DA) and Smart Grids necessitate closer monitoring of distribution networks and thus forcing utilities to upgrade their operations and deploy Advanced Distribution Management Sytems (ADMS). Therefore, Distribution System State Estimation (DSE) is paramount to provide real time monitoring of active distribution grids. This papers investigates the formulation of the three-phase distribution state estimation where in the most general case, none of the system buses may have balanced three phase voltages. In such a case, the choice and definition of the slack bus need to be revisited. Most of the existing work arbitrarily assign the root bus of the distribution feeder as the balanced three-phase reference which may not be realistic for today’s active distribution systems. This paper addresses this shortcoming of the existing SE formulations by introducing a virtual reference bus. Here, the proposed approach is effectively validated by simulations carried out on distribution test systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Distributed Load Restoration in Unbalanced Active Distribution Systems

We present that the resilience of modern power systems has been constantly threatened by various natural disasters and manmade attacks. Under those threats, fast and automatic restoration actions are critical for restoring impacted systems to normal operating conditions and preventing from additional disastrous consequences. Smart grid technologies, such as distributed energy resources (DERs) and microgrids, provide both opportunities and challenges for distribution system restoration. In this paper, distributed load restoration (DLR), in unbalanced active distribution networks is developed using the alternating direction method of multipliers (ADMM) algorithm. The step-by-step restoration actions are provided to schedule the output of DERs and distribution system control devices, as well as the power consumption from transmission system restoration. The nonlinearities from three-phase unbalanced power flow and distribution components modeling are relaxed into a convex quadratic programming model. Then, the problem is decomposed into subproblems for each node by applying ADMM-DLR; and solves through each agent by exchanging limited information with neighboring nodes in an iterative procedure. The developed models and algorithms are validated and demonstrated through testing of the IEEE 13-node and 123-node test feeders. Lastly, simulation results demonstrate the effectiveness of restoring unbalanced distribution system with the hybrid bottom-up and top-down restoration strategies.

14 SOLAR ENERGY↗

Modeling Framework for Data Center

This chapter highlights the critical need for advanced modeling of data centers due to their rapidly increasing energy consumption and impact on grid reliability. Driven by the demand for AI applications, data centers are projected to consume a significant portion of US energy by 2028, putting stress on an already challenged power grid. The chapter emphasizes the importance of "fast" time-scale models to understand the dynamic interactions between data centers and the grid, especially given the rapid power fluctuations of AI workloads. It outlines a modeling framework that includes both offline and real-time EMT domain simulations, detailing the necessary representations for various components like utility interfaces, transformers, IT loads, UPS, cooling loads, Battery Energy Storage Systems (BESS), generators, protection systems, and higher-level control systems. While standard simulation tools like PSCAD offer basic models, custom development is often required to accurately capture the unique and fast-changing behaviors of modern data centers. The chapter also discusses key metrics and test cases for validating these models, focusing on transient load responses, protection relay coordination, and demand flexibility. Finally, it addresses the challenges of modeling large-scale data centers, such as computational complexity and the trade-off between model fidelity and practicality, suggesting hybrid modeling approaches as a solution. The overarching goal is to create a robust framework that helps assess data center impacts on grid stability, identify vulnerabilities, and inform the development of standards for reliable integration of these large loads into the bulk power system.

25 ENERGY STORAGE↗

Electrical Power Conversion of River and Tidal Power Generator

As renewable generation has become less expensive during recent decades, and it becomes more accepted by the global population, the focus on renewable generation has expanded to include new types with promising future applications, such as river and tidal generation. Although the utilization of power electronics and electric machines in industry is phenomenal, the emphasis on system design is different for various sectors of industry. In precision control, robotics, and weaponry, the design emphasis is on accuracy and reliability with less concern for the cost of the final product. In energy generation, the cost of energy is the prime concern; thus, capital expenditures (CAPEX) and operations and maintenance expenditures (OPEX) are the major design objectives. This paper describes the electrical power conversion aspects of river and tidal generation. Although modern power converter control is available to control the generation side, the design was chosen on the bases of minimizing the CAPEX and OPEX; thus, the architecture is simple and modular for ease of replacement and maintenance. The power conversion is simplified by considering a simple diode bridge and a DC-DC power converter to take advantage of abundant and low-cost photovoltaic inverters that have well-proven grid integration characteristics (i.e., the capability to produce energy with good power quality and control real power and voltage on the grid side).

16 TIDAL AND WAVE POWER↗

Characterization of scatter in digital mammography from physical measurements

Purpose: That scattered radiation negatively impacts the quality of medical radiographic imaging is well known. In mammography, even slight amounts of scatter reduce the high contrast required for subtle soft-tissue imaging. In current clinical mammography, image contrast is partially improved by use of an antiscatter grid. This form of scatter rejection comes with a sizeable dose penalty related to the concomitant elimination of valuable primary radiation. Digital mammography allows the use of image processing as a method of scatter correction that might avoid effects that negatively impact primary radiation, while potentially providing more contrast improvement than is currently possible with a grid. For this approach to be feasible, a detailed characterization of the scatter is needed. Previous research has modeled scatter as a constant background that serves as a DC bias across the imaging surface. The goal of this study was to provide a more substantive data set for characterizing the spatially-variant features of scatter radiation at the image detector of modern mammography units. Methods: This data set was acquired from a model of the radiation beam as a matrix of very narrow rays or pencil beams. As each pencil beam penetrates tissue, the pencil widens in a predictable manner due to the production of scatter. The resultant spreading of the pencil beam at the detector surface can be characterized by two parameters: mean radial extent (MRE) and scatter fraction (SF). The SF and MRE were calculated from measurements obtained using the beam stop method. Two digital mammography units were utilized, and the SF and MRE were found as functions of target, filter, tube potential, phantom thickness, and presence or absence of a grid. These values were then used to generate general equations allowing the SF and MRE to be calculated for any combination of the above parameters. Results: With a grid, the SF ranged from a minimum of about 0.05 to a maximum of about 0.16, and the MRE ranged from about 3 to 13 mm. Without a grid, the SF ranged from a minimum of 0.25 to a maximum of 0.52, and the MRE ranged from about 20 to 45 mm. The SF with a grid demonstrated a mild dependence on target/filter combination and kV, whereas the SF without a grid was independent of these factors. The MRE demonstrated a complex relationship as a function of kV, with notable difference among target/filter combinations. The primary source of change in both the SF and MRE was phantom thickness. Conclusions: Because breast tissue varies spatially in physical density and elemental content, the effective thickness of breast tissue varies spatially across the imaging field, resulting in a spatially-variant scatter distribution in the imaging field. The data generated in this study can be used to characterize the scatter contribution on a point-by-point basis, for a variety of different techniques.

62 RADIOLOGY AND NUCLEAR MEDICINE↗