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RaDIATE Collaboration Thermal shock studies

As next-generation accelerator target facilities (High Energy Physics, Spallation Sources, ... ) become increasingly more powerful and intense, high power target systems face key technical challenges, such as radiation damage and thermal shock. Those ultimately degrade the performance and lifetime of targets and have been identified as the leading cross-cutting challenges of high-power target facilities. In order to operate reliable beam-intercepting devices in the framework of energy and intensity increase for next generation accelerators, the RaDIATE Collaboration (Radiation Damage In Accelerator Target Environment), established in 2012 and managed by Fermilab, brings together existing expertise in nuclear material and accelerator targets from 20 international institutions, including CERN, to execute a coordinated strategy for high power targetry R&D. In this context, several thermal shock studies were performed at CERN's HiRadMat (High-Radiation to Materials) facility, that took a key step towards improving our knowledge on target damage tolerance. The first experiment HRMT-24, supported by EURCARD2 and completed in 2015, successfully validated the Johnson-Cook strength model developed at SwRI on beryllium S200FH (used for beam window material), providing a better confidence in simulating the thermal shock response of current and future S200FH beryllium components. HRMT-43, supported by ARIES and completed in 2018, tested various materials (Be, C, SiC, Si, Ti and ceramic nanofiber). It was a first and unique test which included pre-irradiated specimens from high energy proton beam irradiation to identify thermal shock response differences between non-irradiated and previously irradiated materials. Real-time measurement of dynamic thermomechanical response of graphite helped to benchmark numerical simulations.

43 PARTICLE ACCELERATORS↗

Remote Target Engagement System (RTES) Generation 4 ("Gen 4")

RTES is designed to provide teleoperation of remote weapon platform capability at defensive physical protection locations requiring active lethal capabilities for final access denial. Multiple operator consoles allow for coordinated engagement of many weapon platforms by one or more operator consoles. This results in faster response times, increased effectiveness, and increased survivability from removing response force from harm's way increasing survivability. This software is developed against DoD requirements and has been safety and functionally reviewed and approved for operational use. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND2021-1935 O

Klingler, KristopherR.↗

Machine Learning-Based PV Reserve Determination Strategy for Frequency Control on the WECC System: Preprint

Frequency control from Photovoltaic (PV) plants has great potential to address the frequency response challenge of the power system with high renewable penetration. However, using model-based approaches to determine the optimal PV headroom reserve requires significant online computation and is intractable for an interconnection level system. This paper proposes a machine learning based strategy, that is suitable for real-time operation, to determine the optimal PV reserve for frequency control. The proposed machine learning algorithm is trained and tested on 1,987 offline simulations of a 60% renewable penetration Western Electricity Coordinating Council (WECC) system. Furthermore, the proposed reserve determination strategy is applied on a realistic one-day operation profile of the WECC system and demonstrates over 40% PV headroom saving compared to a conservative approach. It is evident that the proposed strategy can efficiently and effectively determine the optimal PV frequency control reserve for realistic interconnection systems.

41 EE - Solar Energy Technologies Office (EE-4S)↗

Probing Distinctive Redox Mechanism in Ni-Rich Cathode Via Real-Time Quick X-Ray Absorption Spectroscopy

X-ray radiation damage on the measuring system has been a critical issue regularly for a long-time exposure to X-ray beam during the in operando characterizations, which is particularly severe when the applied X-ray energy is near the absorption edges (M, L, K, etc.) of the interest element. Here, to minimize the negative effects raised by beam radiation, we employ quick X-ray absorption spectroscopy (QXAS) to study the electrochemical reaction mechanism of a Ni-rich layered structure cathode for lithium-ion batteries. With the advanced QXAS technique, the electronic structure and local coordination environment of the transition metals (TMs) are monitored in-operando with limited radiation damage. Compared to the conventional step-mode X-ray absorption spectroscopy, the QXAS can provide more reliable oxidation state change and more detailed local structure evolutions surrounding TMs (Ni and Co) in Ni-rich layered oxides. By leveraging these advantages of QXAS, we demonstrated that the Ni dominates the electrochemical process with the Co being almost electrochemically inactive. Reversible Ni ions movement between TMs sites and Li sites is also revealed by the time-resolved QXAS technique.

25 ENERGY STORAGE↗

Chapter Six - Derivation, cross-validation, and comparison of analytic formulas for electrostatic deflector aberrations

Here, we derived first and second order analytic aberration formulas in the horizontal transverse plane for an electrostatic deflector specified by the reference orbit radius, the central angle spanning the deflector, and its inhomogeneity coefficients. The derivation was performed using an iterative order-by-order perturbation method in a Frenet–Serret beamline coordinate system. We produced a C program edabrt for calculation of the first and second order aberrations using the formulas that we derived. The electrostatic deflector aberration formulas from Wollnik (1965) disagree with COSY INFINITY and the aberration formulas that we derived here, and they also deviate from the first and second order symplecticity conditions. The reason for this discrepancy is that the aberration formulas from Wollnik (1965) consider only motion in the main field of the deflector and do not properly account for fringe field effects, in particular the necessarily occurring change of kinetic energy due to the change in potential. The code GIOS uses electrostatic aberration formulas from Wollnik (1965) and exhibits the same discrepancy. We performed a comparison of first and second order electrostatic deflector aberrations for (1) the analytic formulas derived in this work, (2) differential-algebraic (DA) numerical integration of the equations of motion using the code COSY INFINITY, (3) the aberration formulas from Wollnik (1965), (4) aberrations computed using the code GIOS, and (5) the aberration formulas from Wollnik (1965) adjusted to account for the occurring change in potential. An electrostatic spherical deflector and an electrostatic cylindrical deflector were used as test cases for this comparison. There is excellent agreement between methods (1), (2), and (5), and these three methods satisfy the first and second order symplecticity conditions.

43 PARTICLE ACCELERATORS↗

Inventory of forest and rangeland and detection of forest stress

The author has identified the following significant results. Three small scales of CIR photography were interpreted to determine the number of bark beetle-killed trees detected in each of six spot size categories. A procedure was developed to predict the probability of detecting spots in each spot size category and in turn to estimate the number of infestations and dead trees even on the smallest scale. Statistical tests of the data indicated that the linear model did not fit the data and that other models should be tested. As a result of daily monitoring of Black Hills radiometric instruments it was possible to show the spectral energy relationships in the ponderosa pine ecosystems over time. These data have been helpful for comparison with radiance signatures extracted from ERTS-1 bulk 70mm using precision microdensitometry. Effects of atmospheric interference were shown by a 30 percent increase in scene radiance on channel 4 of the satellite imagery. A calibration and scaling technique was developed and tested to enable interpretation of ERTS-1 bulk and precision data for the Atlanta test site. The technique includes calibration of a photographic copy system for the I2S image combiner and the production of scaled overlays of grid coordinate systems, study area locations, and outline maps of county boundaries.

Heller, R. C.↗

Annual Conference on Nuclear and Space Radiation Effects, Gatlinburg, TN, July 18-21, 1983, Proceedings

Topics discussed include radiation effects in devices; the basic mechanisms of radiation effects in structures and materials; radiation effects in integrated circuits; spacecraft charging and space radiation effects; hardness assurance for devices and systems; and radiation transport, energy deposition and charge collection. Papers are presented on the mechanisms of small instabilities in irradiated MOS transistors, on the radiation effects on oxynitride gate dielectrics, on the discharge characteristics of a simulated solar cell array, and on latchup in CMOS devices from heavy ions. Attention is also given to proton upsets in orbit, to the modeling of single-event upset in bipolar integrated circuits, to high-resolution studies of the electrical breakdown of soil, and to a finite-difference solution of Maxwell's equations in generalized nonorthogonal coordinates.

Source record↗

Numerical simulation of axisymmetric turbulent flow in combustors and diffusors

A method for predicting turbulent flow in combustors and diffusers is developed. The Navier-Stokes equations, incorporating a turbulence kappa-epsilon model equation, were solved in a nonorthogonal curvilinear coordinate system. The solution applied the finite volume method to discretize the differential equations and utilized the SIMPLE algorithm iteratively to solve the differenced equations. A zonal grid method, wherein the flow field was divided into several subsections, was developed. This approach permitted different computational schemes to be used in the various zones. In addition, grid generation was made a more simple task. However, treatment of the zonal boundaries required special handling. Boundary overlap and interpolating techniques were used and an adjustment of the flow variables was required to assure conservation of mass, momentum and energy fluxes. The numerical accuracy was assessed using different finite differencing methods, i.e., hybrid, quadratic upwind and skew upwind, to represent the convection terms. Flows in different geometries of combustors and diffusers were simulated and results compared with experimental data and good agreement was obtained.

Yung, Chain Nan↗

Fault Tolerant Homopolar Magnetic Bearings

Magnetic suspensions (MS) satisfy the long life and low loss conditions demanded by satellite and ISS based flywheels used for Energy Storage and Attitude Control (ACESE) service. This paper summarizes the development of a novel MS that improves reliability via fault tolerant operation. Specifically, flux coupling between poles of a homopolar magnetic bearing is shown to deliver desired forces even after termination of coil currents to a subset of failed poles . Linear, coordinate decoupled force-voltage relations are also maintained before and after failure by bias linearization. Current distribution matrices (CDM) which adjust the currents and fluxes following a pole set failure are determined for many faulted pole combinations. The CDM s and the system responses are obtained utilizing 1D magnetic circuit models with fringe and leakage factors derived from detailed, 3D, finite element field models. Reliability results are presented vs. detection/correction delay time and individual power amplifier reliability for 4, 6, and 7 pole configurations. Reliability is shown for two success criteria, i.e. (a) no catcher bearing contact following pole failures and (b) re-levitation off of the catcher bearings following pole failures. An advantage of the method presented over other redundant operation approaches is a significantly reduced requirement for backup hardware such as additional actuators or power amplifiers.

Li, Ming-Hsiu↗

Investigations of Relative Stability and Distribution of Mo Species in Pore Space of Mo/ZSM-5 Systems

Reduced forms of molybdenum (Mo) carbides anchoring in pore space of zeolites are considered as activated catalysts for the methane dehydroaromatization reaction. However, the atomic structure of the active sites and their stability under reactive conditions are still not clearly understood. Herein, we employ a synergistic theoretical and experimental approach to investigate this research gap. The Raman data shows the existence of the distributed binuclear and mononuclear Mo oxides in the pores that are corroborated by the hydrogen temperature-programmed reduction experiments. The binding free energies of mono- and bi-nuclear Mo carbides in straight and sinusoidal channels and their intersections as a function of temperature and anchoring sites have been determined. The catalysts with Mo coordinated at two anchoring sites are more stable compared to those located at the rings with one Al substitution. The activation energies of the catalysts migration to adjacent rings were estimated as a function of temperature and kinetics parameters of such migrations were determined. The migration is facilitated if there is one anchoring site shared between two rings. This process can contribute to an agglomeration mechanism leading to loss of catalytic activity.

Myshakin, Evgeniy↗

On the 2018 Outburst of the Accreting Millisecond X-Ray Pulsar Swift J1756.9-2508 As Seen with NICER

We report on the coherent timing analysis of the 182 Hz accreting millisecond X-ray pulsar SwiftJ1756.92508during its 2018 outburst as observed with the Neutron Star Interior Composition Explorer (NICER). Combiningour NICER observations with Rossi X-ray Timing Explorer observations of the 2007 and 2009 outbursts, we alsostudied the long-term spin and orbital evolution of this source. We find that the binary system is well describedby a constant orbital period model, with an upper limit on the orbital period derivative of Pb < 7.4 ´ 10-13 ss1.Additionally, we improve upon the source coordinates through astrometric analysis of the pulse arrival times,finding R.A.=17h56m57 18±0 08 and decl.=25°0627 8±3 5, while simultaneously measuring thelong-term spin frequency derivative as n = -7.3 ´ 10-16 Hzs1. We briefly discuss the implications of thesemeasurements in the context of the wider population of accreting millisecond pulsars. We reported on the coherent timing analysis of the 2018 outburst of Swift J1756 as observed with NICER. Consistent with analyses of the previous outbursts (Krimm et al. 2007b; Patruno et al. 2010), we find that the X-ray pulsations have energy dependent amplitudes; the fractional amplitude of the fundamental increases with energy, whereas the fractional amplitude of the harmonic shows a slight decline with energy. This energy dependent behavior is not unusual in AMXPs (Patruno & Watts 2012) and can be interpreted in terms of the thermal emission from the stellar hotspot and reprocessing in the accretion column (e.g., Gierliński et al. 2002; Ibragimov & Poutanen 2009). The pulse arrival times of the 2018 outburst are well described by a timing model consisting of a circular orbit with a constant spin frequency. The pulse phases with respect to this model do not show spurious residuals with time or orbital phase, and no evidence is found that the pulse arrival times exhibit an additional delay associated with passing through the gravitational well of the companion star (Shapiro delay). We note, however, that the expected Shapiro delay is given as (Shapiro et al. 1971) Equation (5) where Φ is the orbital phase, G is the gravitational constant, c is the speed of light, and i is the inclination. Even for the maximum allowed companion mass, ${M}_{C}=0.030\,{M}_{\odot }$ (Krimm et al. 2007b, but see Section 4.2 for more details) and an inclination of 90°, the largest delay we can expect is only 4 μs. As this time-delay is smaller than the uncertainty on our phase residuals by nearly two orders of magnitude (see Figure 1), we are not sensitive to Shapiro delays in Swift J1756. Comparing our measurements for the 2018 outburst with those of the 2007 and 2009 outbursts as observed with RXTE, we analyzed the long-term evolution of this source. We found that the binary system is consistent with having a constant orbital period and that the pulsar shows a spin frequency derivative of $\dot{\nu }=-7.3\times {10}^{-16}\,\mathrm{Hz}\,{{\rm{s}}}^{-1}$. 4.1. Spin-down Evolution The long-term spin frequency derivative measured in Swift J1756 is of the same order as the spin frequency derivatives measured in other AMXPs (Hartman et al. 2008; Patruno 2010; Riggio et al. 2011). This frequency change is most likely driven by the neutron star's loss of rotational energy. If so, then the spin-down luminosity is given as Equation (6) where I represents the neutron star moment of inertia. The long-term spin-down of a neutron star is usually assumed to be dominated by the braking torque associated with a spinning magnetic field. Assuming this mechanism is responsible for the observed spin-down in Swift J1756, we can compute the magnetic dipole moment as (Spitkovsky 2006) Equation (7) where α is the misalignment angle between the rotational and magnetic poles. Considering α = 0°–90°, we then find a magnetic field strength of $B\simeq (4\mbox{--}6)\times {10}^{8}$ G at the stellar magnetic poles. This magnetic field strength estimate is in line with those obtained for other accreting millisecond pulsars (see Mukherjee et al. 2015 and references therein). 4.2. Orbit Evolution The observed long-term binary evolution of Swift J1756 is consistent with this source having a constant orbital period and a lower limit on the evolutionary timescale of Equation (8) Binary evolution theory predicts that systems of this type evolve due to angular momentum loss through gravitational radiation (Kraft et al. 1962; Rappaport et al. 1982; Verbunt 1993). For conservative mass transfer, the binary period derivative is given by di Salvo et al. (2008), Equation (9) where MNS is the neutron star mass, $q={M}_{C}/{M}_{\mathrm{NS}}$ is the binary mass ratio, and −1/3 < n < 1 is the mass–radius index of the companion star. Depending on the source inclination, Krimm et al. (2007b) derived a companion mass of ${M}_{C}\,=0.007\mbox{--}0.022\,{M}_{\odot }$ for a neutron star mass of 1.4 ${M}_{\odot }$. For a neutron star mass of 2.2 ${M}_{\odot }$, the allowed range increased to ${M}_{C}=0.009\mbox{--}0.030\,{M}_{\odot }$. In both cases, they assumed an upper limit on the inclination of i < 85°, motivated by the fact that Swift J1756 does not show eclipses in its light curve. Accounting for the extreme cases of stellar masses and n, the binary may either be contracting or expanding. In either case, however, the rate of change is limited to $| {\dot{P}}_{b}| \lesssim 7\times {10}^{-14}$ s s−1, which is well below the upper limit obtained in this work. Although the binary evolution timescale we obtain for Swift J1756 is consistent with theory, it is worth noting that this is not generally true for low-mass X-ray binaries (see Patruno et al. 2017, for a comprehensive discussion). The AMXP SAX J1808.4–3658, in particular, has been found to evolve on a much shorter timescale, with a first derivative on the orbital period of $3.5\times {10}^{-12}$ s s−1 (Hartman et al. 2008; Patruno et al. 2012; Sanna et al. 2017a). Two models have been proposed to explain this discrepancy: highly nonconservative mass transfer due to irradiation of the companion star by the pulsar (di Salvo et al. 2008; Burderi et al. 2009), and spin–orbit coupling in the companion star (Hartman et al. 2008, 2009). While the latter depends on the companion star, and may vary from source to source, the former should operate in all AMXPs (see also Patruno 2017; Sanna et al. 2017c), including Swift J1756. The spin-down luminosity impinging on the companion star can be estimated as Equation (10) where ${\dot{E}}_{\mathrm{abl}}$ is the ablation luminosity, RL2 is the Roche lobe radius of the companion (Eggleton 1983), and a the binary separation. The irradiation fraction is $f={\dot{E}}_{\mathrm{abl}}/{\dot{E}}_{\mathrm{sd}}$, which, accounting for the range of allowed neutron star and companion masses, evaluates to f = 0.15%–0.35%. The associated mass loss for the companion is given by Equation (11) such that, assuming an efficiency of η = 100%, ${\dot{M}}_{C}\,\sim -3\times {10}^{-10}\,{M}_{\odot }$ yr−1. The effect of this mass loss on the orbital period follows through the relation (Frank et al. 2002) Equation (12) giving a period derivative due to mass loss of ${\dot{P}}_{b,\mathrm{ML}}\,=5\times {10}^{-12}$ s s−1. This value is well above our limit on the period derivative. Hence, in order for this mechanism to be consistent with our observations of Swift J1756, the efficiency at which the companion star converts the incident luminosity into mass loss must be η < 15%. This value is very different from the 40% required in SAX J1808.4–3658 (Patruno et al. 2016) and is instead in line with the <5% efficiency determined for IGR J00291+5934 (Patruno 2017). This work was supported by NASA through the NICER mission and the Astrophysics Explorers Program, and made use of data and software provided by the High Energy Astrophysics Science Archive Research Center (HEASARC). P.B. was supported by an NPP fellowship at NASA Goddard Space Flight Center. D.A. acknowledges support from the Royal Society.

Bult, Peter↗

Continuity of reaction kinetics across the pressure and materials gaps in CO oxidation on FeO–Pt interfaces

Translating atomic-scale insights from surface science studies of model catalysts to practical powder catalysts remains a persistent challenge in heterogeneous catalysis. Here, in this study, we demonstrate mechanistic continuity across the pressure and materials gaps during CO oxidation at the FeO-Pt interface using in situ microscopy, spectroscopy and computational modelling. Under reaction conditions, coordinatively unsaturated Fe (Fe cus ) sites at the interface enable selective O 2 activation on CO-saturated surfaces, circumventing the CO-poisoning limitation of platinum-group metals. We identify parallel reaction pathways involving the *O 2 -*CO intermediate. Remarkably, activation energies remain consistent at 12-15 kJ mol −1 (0.12-0.16 eV) from ultrahigh vacuum to atmospheric pressures and from FeO/Pt(111) model catalysts to FeO/Pt powder catalysts, validating mechanistic insights derived from surface science studies. Our findings show an example of bridging the long-standing divide between model and practical catalyst systems, establishing an effective approach to capture catalytic behaviours under operational conditions and advancing mechanism-driven catalyst design.

03 NATURAL GAS↗

Enhancing Short-Term Flexibility through Characterization of HVDC Transmission Systems

Efficient power grid operation hinges on maintaining safety and reliability through adaptable system flexibility standards. However, in a future power grid characterized by extensive renewable energy integration, conventional system flexibility and predetermined requirements may falter under extreme conditions. This paper addresses the formidable challenge of sustaining secure and dependable power grid operations under these circumstances, emphasizing the role of controllable high voltage direct current (HVdc) transmission systems in amplifying overall system flexibility and tackling operational complexities. To quantitatively assess short-term flexibility and its associated economic benefits from HVdc within specific regions, we propose a Power Flow Distribution Factors (PTDFs) based approach. This methodology takes into account both dispatchable generators and HVdc systems, pinpointing their contributions. Through an analysis of the Western Electricity Coordinating Council (WECC) system, we demonstrate the practical application of this approach to scrutinize the impacts of existing and future HVdc lines.

Operational Flexibility, Multi-terminal HVdc, tran↗

Prototype Courthouse Building Energy Model: Building Characteristics and Energy Simulation Results

To coordinate commercial building energy research activities, the US Department of Energy uses a suite of commercial prototype building models, which includes 16 building types and covers 80% of US commercial floorspace. Efforts are underway to expand this suite by developing prototype models for additional building types, including a courthouse. Informed by building design guides, databases, documented projects, and personal communication with courthouse design experts, a 3-story, 4-courtroom, 69,324 ft 2 building was considered as the prototype courthouse to represent an average-sized courthouse in the United States. This report documents the building and system characteristics of the prototype courthouse model combined with climate-specific and construction vintage–specific requirements for the building envelope and systems from ASHRAE Standard 90.1. The energy simulation results are presented for 4 construction vintages (2004, 2007, 2010, and 2013) and 15 ASHRAE climate zones. To verify the energy simulation results, energy use statistics of existing courthouses from different building database are also presented. Based on the simulated energy use, the site energy use intensity of the prototype courthouse ranged from 45 to 159 kBtu/ft 2 compared with the average energy use intensity of 94.7 kBtu/ft 2 for the courthouse building type in the 2012 Commercial Building Energy Consumption Survey (CBECS) Data.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Transmission Interconnection Roadmap: Transforming Bulk Transmission Interconnection by 2035

The U.S. electricity system is amid a rapidly occurring and widespread energy transition. Regional, Tribal, state, and customer demand for new energy resources, combined with favorable policies, is driving a rapid rise of interconnection requests. Interconnection processes will need to evolve to handle this larger number of requests today and into the future, as policy and economic drivers continue to motivate significant resource development. This roadmap identifies and organizes nearer- and longer-term solutions to enable transmission interconnection processes to meet this expected demand, and it is intended for a diverse audience of stakeholders participating within transmission interconnection processes. The roadmap is a result of the Interconnection Innovation e-Xchange (i2X) program launched by the U.S. Department of Energy (DOE) in June 2022 to convene stakeholders and address interconnection challenges. The roadmap is organized into four primary goal areas, each important to the overall i2X mission to enable a simpler, faster, and fairer interconnection of clean energy resources while enhancing the reliability, resiliency, and security of our electric grid. The first goal aims to improve interconnection data transparency, to aid interconnection customers’ ability to screen and site potential projects, better enable third-party modeling, facilitate more process automation, enhance competition while ensuring equitable outcomes, and enable benchmarking, tracking, and auditing of interconnection processes and reforms. The second goal covers solutions to improve queue management practices, affected system studies, fair processes, and workforce development. The third goal incorporates solutions that aim to improve cost allocation, reduce costs to electricity consumers, enhance the coordination between transmission planning and the interconnection process, and optimize the rightsizing of transmission investment through improvements in interconnection studies. The fourth and final goal aims to reduce the performance issues not identified during interconnection studies by updating technical requirements within interconnection studies, models, and tools while also improving industry interconnection standards.

24 POWER TRANSMISSION AND DISTRIBUTION↗

IM3 Projected US Data Center Locations

IM3 Projected US Data Center Locations This dataset contains model projections of new data center facilities in the contiguous United States (CONUS) through 2035 using the CERF – Data Centers model. Data center locations are modeled across four data center electricity demand growth scenarios (low, moderate, high, higher) and five market gravity scenarios (0%, 25%, 50%, 75%, 100%). Projected locations are intended to be regional representations of feasible siting locations in the future to assess potential grid and water stress impacts. The data center load growth scenarios correspond with the rates outlined in EPRI (2024) and include 3.71%, 5%, 10%, and 15% annual growth of electricity demand for data centers from 2023 values in 37 states across the CONUS. Market gravity scenarios correspond to the relative importance of proximity to data center markets or high population areas compared to locational cost in the siting algorithm. 0% market gravity means that siting decisions were entirely determined by the locational cost in each feasible location. 100% market gravity means that only market proximity was considered when siting. Other scenarios have weight placed on both components where total weight always equals 100%. Locational cost is dependent on facility cooling type and corresponding electricity cost, taxes, and other factors. Facility cooling type is spatially determined where high water stress and/or areas with high summer wet bulb temperatures are assumed to operate with mechanical cooling for a higher fraction of the year rather than evaporative cooling. Feasible data center siting areas are based on geospatial suitability raster data developed with open-source information. The following areas are excluded from siting: Areas within 300 m of a federal airport runway Waterbodies Areas with slope >16% Areas susceptible to sinkholes High coastal or inland flood risk areas Local, state, and federal parks, leisure areas, and cemeteries Areas >2 km away from electric substations Areas >5 km away from a municipal water supplier service area Areas >2 km away from high-speed fiber provider service territory Protected Areas Database of the United States (PAD-US) areas Railroads, major roadways, and minor roadways Military areas and training grounds NLCD developed lands Areas >0.8 km (0.5 miles) from NLCD developed lands Because we use open-source information, proprietary information that can influence siting decisions such as individual tax agreements with cities, detailed fiber line connectivity, electric grid power capacity agreements, and others, are not currently accounted for in the modeling process. Using specific building locations and footprints in the dataset for local planning purposes is not advised. Technical Information Geospatial data is provided in geojson format using the Albers Equal Area Conic (ESRI:102003) coordinate reference system. The datasets contain the following parameters: id - unique identification number within given scenario file growth_scenario – data center demand growth scenario market_gravity_weight – market gravity weight scenario (%) region – name of region (i.e., US State) total_cost_million_usd – locational siting cost ($million) campus_size_square_ft – total land acquired for data center facility (square ft) data_center_it_power_mw – IT power of data center facility (MW) mechanical_cooling_frac – fraction of year when data center uses mechanical cooling system water_cooling_frac– fraction of year when data center uses evaporative cooling system cooling_energy_demand_mwh – total annual facility energy demand for cooling (MWh) cooling_water_demand_mgy – total annual facility water demand for cooling (MG) cooling_water_consumption_mgy – total annual facility water consumed (MG) normalized_locational_cost – normalized total locational cost score for location normalized_gravity_score – normalized market gravity score for location weighted_siting_score – total weighted siting score of locational cost and gravity score geometry – polygon geometry of facility Acknowledgment IM3 is a multi-institutional effort led by Pacific Northwest National Laboratory and supported by the U.S. Department of Energy's Office of Science as part of research in MultiSector Dynamics, Earth and Environmental Systems Modeling Program. License This data is made available under a CCBY4.0 License Disclaimer This material was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor the United States Department of Energy, nor the Contractor, nor any or their employees, nor any jurisdiction or organization that has cooperated in the development of these materials, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness or any information, apparatus, product, software, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof, or Battelle Memorial Institute. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. PACIFIC NORTHWEST NATIONAL LABORATORYoperated byBATTELLEfor theUNITED STATES DEPARTMENT OF ENERGYunder Contract DE-AC05-76RL01830

Mongird, Kendall (ORCID:0000000328077088)↗

IM3 Projected US Data Center Locations

IM3 Projected US Data Center Locations This dataset contains model projections of new data center facilities in the contiguous United States (CONUS) through 2035 using the CERF – Data Centers model. Data center locations are modeled across four data center electricity demand growth scenarios (low, moderate, high, higher) and five market gravity scenarios (0%, 25%, 50%, 75%, 100%). Projected locations are intended to be regional representations of feasible siting locations in the future to assess potential grid and water stress impacts. The data center load growth scenarios correspond with the rates outlined in EPRI (2024) and include 3.71%, 5%, 10%, and 15% annual growth of electricity demand for data centers from 2023 values in 37 states across the CONUS. Market gravity scenarios correspond to the relative importance of proximity to data center markets or high population areas compared to locational cost in the siting algorithm. 0% market gravity means that siting decisions were entirely determined by the locational cost in each feasible location. 100% market gravity means that only market proximity was considered when siting. Other scenarios have weight placed on both components where total weight always equals 100%. Locational cost is dependent on facility cooling type and corresponding electricity cost, taxes, and other factors. Facility cooling type is spatially determined where high water stress and/or areas with high summer wet bulb temperatures are assumed to operate with mechanical cooling for a higher fraction of the year rather than evaporative cooling. Feasible data center siting areas are based on geospatial suitability raster data developed with open-source information. The following areas are excluded from siting: Areas within 300 m of a federal airport runway or within an airport area boundary Waterbodies Areas with slope >16% Areas susceptible to sinkholes High coastal or inland flood risk areas Local, state, and federal parks, leisure areas, and cemeteries Areas >2 km away from electric substations Areas >5 km away from a municipal water supplier service area Areas >2 km away from high-speed fiber provider service territory USGS Protected Areas Database of the United States (PAD-US) GAP status 1, 2, or 3 areas US National Parks Wetlands USFWS critical habitats BIA land areas Railroads, major roadways, and minor roadways Military areas and training grounds NLCD developed lands Areas >0.8 km (0.5 miles) from NLCD developed lands Because we use open-source information, proprietary information that can influence siting decisions such as individual tax agreements with cities, detailed fiber line connectivity, electric grid power capacity agreements, and others, are not currently accounted for in the modeling process. Using specific building locations and footprints in the dataset for local planning purposes is not advised. Technical Information Geospatial data is provided in geojson format using the Albers Equal Area Conic (ESRI:102003) coordinate reference system. The datasets contain the following parameters: id - unique identification number within given scenario file growth_scenario – data center demand growth scenario market_gravity_weight – market gravity weight scenario (%) region – name of region (i.e., US State) total_cost_million_usd – locational siting cost ($million) campus_size_square_ft – total land acquired for data center facility (square ft) data_center_it_power_mw – IT power of data center facility (MW) mechanical_cooling_frac – fraction of year when data center uses mechanical cooling system water_cooling_frac– fraction of year when data center uses evaporative cooling system cooling_energy_demand_mwh – total annual facility energy demand for cooling (MWh) cooling_water_demand_mgy – total annual facility water demand for cooling (MG) cooling_water_consumption_mgy – total annual facility water consumed (MG) normalized_locational_cost – normalized total locational cost score for location normalized_gravity_score – normalized market gravity score for location weighted_siting_score – total weighted siting score of locational cost and gravity score geometry – polygon geometry of facility Acknowledgment IM3 is a multi-institutional effort led by Pacific Northwest National Laboratory and supported by the U.S. Department of Energy's Office of Science as part of research in MultiSector Dynamics, Earth and Environmental Systems Modeling Program. License This data is made available under a CCBY4.0 License Disclaimer This material was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor the United States Department of Energy, nor the Contractor, nor any or their employees, nor any jurisdiction or organization that has cooperated in the development of these materials, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness or any information, apparatus, product, software, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof, or Battelle Memorial Institute. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. PACIFIC NORTHWEST NATIONAL LABORATORYoperated byBATTELLEfor theUNITED STATES DEPARTMENT OF ENERGYunder Contract DE-AC05-76RL01830

Mongird, Kendall (ORCID:0000000328077088)↗

Morphology and the Strength of Intermolecular Contact in Protein Crystals

The strengths of intermolecular contacts (macrobonds) in four lysozyme crystals were estimated based on the strengths of individual intermolecular interatomic interaction pairs. The periodic bond chain of these macrobonds accounts for the morphology of protein crystals as shown previously. Further in this paper, the surface area of contact, polar coordinate representation of contact site, Coulombic contribution on the macrobond strength, and the surface energy of the crystal have been evaluated. Comparing location of intermolecular contacts in different polymorphic crystal modifications, we show that these contacts can form a wide variety of patches on the molecular surface. The patches are located practically everywhere on this surface except for the concave active site. The contacts frequently include water molecules, with specific intermolecular hydrogen-bonds on the background of non-specific attractive interactions. The strengths of macrobonds are also compared to those of other protein complex systems. Making use of the contact strengths and taking into account bond hydration we also estimated crystal-water interfacial energies for different crystal faces.

Matsuura, Yoshiki↗