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At least 397 records · Page 22

Expanded modelling scenarios to understand the role of offshore wind in decarbonizing the United States

An assessment of decarbonization pathways in energy models reveals fundamental limitations in representing factors that are relevant for practical decision-making. Although these modelling limitations are widely acknowledged, their impact on the deployment of individual power generation types is not well understood. As a result, the societal value from such generation types could be vastly misrepresented. Here we explore a wide spectrum of factors that impact offshore wind deployment in the United States using a detailed capacity expansion model. Many factors prescribe a large future role for offshore wind, yet this diverges from what models often show. We extend the typically narrow modelling context through high spatial resolution, several cost and transmission possibilities and various energy-sector policies. Further, we estimate offshore wind to constitute 1-8% (31-256 gigawatts) of total US generation by 2050. This wide range suggests an uncertain but potentially important regional role. Our expansive scenarios demonstrate how to address many limitations of decarbonization modelling.

17 WIND ENERGY↗

Phonon Olympics: Phonon property and lattice thermal conductivity benchmarking from open-source packages

Three widely used open-source packages for determining phonon properties and lattice thermal conductivities (ALAMODE, phono3py, and ShengBTE) are benchmarked by teams of expert users and the package developers. The phonons for Ge, RbBr, monolayer MoSe 2 , and AlN are modeled at zero temperature, and they scatter through three-phonon and phonon-isotope processes, with thermal conductivities obtained from the linearized Peierls–Boltzmann transport equation with input from density functional theory calculations. Over a wide range of temperatures, the thermal conductivities calculated by the teams fall within at most ±15% of their mean values for each of the four materials. The phonon frequencies, obtained from the harmonic force constants, do not show large differences between the calculations, indicating that the modal heat capacities and group velocities are not responsible for the thermal conductivity variations. It is the lifetimes associated with three-phonon scattering, obtained from the cubic force constants, that drive the variations. The many decisions required to calculate the cubic force constants (e.g., supercell size, atomic displacement, neighbor cutoff, and application of symmetries) make identification of the precise origin of the thermal conductivity variations challenging. The calculated thermal conductivities do not generally show agreement with experimental measurements, which is attributed to the limitations of the density functional theory calculations. Guidance for the development of best practices is provided, which will help to standardize protocols needed for building thermal conductivity databases. The results provide a baseline for future benchmarking of other packages and more advanced calculations.

McGaughey, Alan J. H. [Carnegie Mellon Univ., Pitt↗

Evolution of non-Kramers doublets in magnetic field in PrNi 2 Cd 20 and PrPd 2 Cd 20

Praseodymium-based 1-2-20 cage compounds PrT 2 X 20 (T is generally Ti, V, Nb, Ru, Rh, Ir; and X is either Al, Zn, or Cd) provide yet another platform to study nontrivial electronic states of matter ranging from topological and magnetic orders to unconventional multipolar orders and superconductivity. In this paper, we report measurements of the electronic heat capacity in two Pr-based 1-2-20 materials: PrNi 2 Cd 20 and PrPd 2 Cd 20 . We find that the lowest-energy multiplet of the Pr 4f 2 valence configuration is a Γ 3 non-Kramers doublet and the first excited triplet is assumed to be a magnetic Γ 5 . By analyzing the dependence of the energy splitting between the ground and first excited singlet states on an external magnetic field, we found that the maximum in the heat capacity corresponding to the Schottky anomaly in PrPd 2 Cd 20 , unlike PrNi 2 Cd 20 , shows a pronounced linear dependence on an external magnetic field at higher field values. In conclusion, this effect is associated with the exchange interactions between the field-induced magnetic dipole moments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Tuscaloosa Marine Shale: Seal or Source? Petrophysical Comparative Study of Wells in SE Louisiana and SW Mississippi

The Tuscaloosa Marine Shale (TMS) is a versatile Late Cretaceous shale formation present in central and SE Louisiana and SW Mississippi, which drew attention because of the various roles played within the Tuscaloosa Group. In this paper, it is debated whether the Tuscaloosa Marine Shale can act as a source, reservoir, or seal all throughout the shale play or only in certain areas. Well log and core data from Adams County, Mississippi, are compared to data from East Feliciana Parish in Louisiana. Conclusions were drawn based on the results of well log analysis, X-ray Diffraction (XRD), porosity–permeability measurements, programmed pyrolysis, and fracture analysis. It was shown that the Tuscaloosa Marine Shale interval in SE Louisiana consists of important amounts of calcite, exhibits multiple natural fractures, has porosity values as high as 9.3%, and shows a TOC content of up to 2.8 wt%. On the other hand, samples from a well at the Cranfield field, MS, are characterized by considerably lower TOC values of around 0.88 wt%, porosities between 0.33% and 4%, and no serious fracturing. The formation demonstrates better reservoir and source potential in SE Louisiana and reliable CO2 sealing capacity in SW Mississippi. The analysis presented in this paper represents a holistic approach to the characterization of shale formations, is applicable to other plays around the world, and can be used as an integral part of CO2 sequestration or hydraulic fracturing programs.

04 OIL SHALES AND TAR SANDS↗

Modelling and Simulation of a Thermoelectric Heat Pump with Micro-Channel Heat Transfer

Thermoelectric heat pumps (TEHPs) have advantages of modularity and simple design for heating and cooling in some applications. Models of thermoelectric (TE) heat pumps are widely studied. Nevertheless, most existing modeling work focuses on the TE material or air-sourced TE modules. TEHP modeling, especially the relationship between modules and heat exchangers, has not been comprehensively conducted. This work presents a water-to-water TEHP modeling framework that combines Goldsmid’s approach for TE material performance, Gnielinski’s correlation for convective heat transfer, and thermal balance theory for heat exchange networks. This combined framework provides an accurate theoretical analysis of the water-to-water TEHP system. Subsequently, the framework was used to empirically determine TE material properties (electric resistivity, thermal conductivity, and Seebeck coefficient) that minimize modeling errors versus experimentally observed values from the literature. Finally, an additional set of experimental TEHP data was used to validate the model, all with relative absolute deviations of approximately 10% when predicting heating capacity and 10%–20% when forecasting cooling capacity at a 30 K temperature lift. For future work, people can further develop models of TEHPs with an air-based heat sink on one side and water channels on the other side.

Wan, Hanlong↗

Improving bamboo’s fuel and storage properties with a net energy export through torrefaction paired with catalytic oxidation

Using torrefied char, or biocoal, as solid fuel provides an opportunity to introduce a sustainable feedstock into the energy market. The goals of this study were to investigate how torrefaction improves the energy content and the grindability of a Malaysian bamboo along with understanding the potential for integrated energy recovery from torrefaction gases. The feedstock was torrefied at 250–290 °C for 1 h and the combustion characteristics and grindability of the solid products along with the composition of torrefied gas species were measured. The results showed a beneficial increase in elemental carbon increased from 47 to 63 wt% at 290 °C torrefaction, reflecting an increase in higher heating value from 17.8 to 25.6 MJ/kg. The combustion behavior of all the products appeared to show three distinct combustion zones; however, torrefaction severity leading to higher combustion temperature and time as the fixed carbon augmented with the increase of torrefaction temperature. This increase in severity also lead to more friable and grindable material, and the 290 °C condition required a factor of 2.7 less hold-up time in the mill compared to the raw bamboo, and a factor of 8.5 less energy (938 and 111 kWh/tonne respectively). Through analysis of the gas and volatile formation, a case study showed that catalytic oxidation can convert nearly 100% of the embodied chemical energy into usable thermal energy. These experimental findings were scaled to a 100,000 tonne/y capacity torrefaction plant and in the moderate case of 270 °C operating temperature, the plant has 1.25 GJ/tonne excess energy beyond what the process needs.

09 BIOMASS FUELS↗

The Role and Value of Interregional Transmission in a Decarbonized U.S. Electricity System

Decarbonizing the U.S. energy system entails a significant expansion of wind and solar power and electrification of end-use applications. Achieving both is more efficient and less costly when interregional transmission capacity is expanded, but the fractured nature of grid planning in the United States is often a barrier to such expansion. Here, we explore the role of interregional transmission under a variety of decarbonization scenarios, using a capacity-expansion model to generate co-optimized portfolios of generation, storage, and transmission that meet decarbonization targets and electrification-driven demand. We explore portfolio and cost differences across 92 scenarios, from scenarios with limited transmission expansion to those that include a meshed high-voltage direct current (HVDC) network. In the core decarbonization scenarios, wind capacity expands by ~10x and solar by ~20x compared to 2020, hundreds of gigawatts of battery storage are deployed, and interregional transmission expands by 3-6x. Transmission expansion occurs nationwide but is concentrated between the central "wind belt" and eastern load centers. The HVDC scenarios result in hundreds of billions of dollars of savings in total system cost, demonstrating the economic benefits of interregional transmission in support of rapid decarbonization.

capacity expansion↗

Opportunities for and challenges to further reductions in the “specific power” rating of wind turbines installed in the United States

A wind turbine’s “specific power” rating relates its capacity to the swept area of its rotor in terms of Watt per square meter. For a given generator capacity, specific power declines as rotor size increases. In land-rich but capacity-constrained wind power markets, such as the United States, developers have an economic incentive to maximize megawatt-hours per constrained megawatt, and so have favored turbines with ever-lower specific power. To date, this trend toward lower specific power has pushed capacity factors higher while reducing the levelized cost of energy. We employ geospatial levelized cost of energy analysis across the United States to explore whether this trend is likely to continue. We find that under reasonable cost scenarios (i.e. presuming that logistical challenges from very large blades are surmountable), low-specific-power turbines could continue to be in demand going forward. Beyond levelized cost of energy, the boost in market value that low-specific-power turbines provide could become increasingly important as wind penetration grows.

geospatial modeling↗

Upcycling Polyethylene Waste into Hybrid Graphitic Porous Carbon Materials Used in High‐Performance Zinc‐Ion Hybrid Capacitors

Polyethylene (PE) waste is a challenge to upcycle into useful materials because this plastic tends to decompose into volatile compounds when heated at relatively low temperatures. In this work, mixtures of PE wastes into a hybrid graphitic porous carbon (HGPC) by a thermal oxidation pretreatment step, with assistance of an inert solid additive (KCl), to functionalize, crosslink, and stabilize the PE waste followed by carbonization and catalytic graphitization steps with a potassium carbonate catalyst, are upcycled. The PE waste‐derived HGPC (PW‐HGPC) has a hybrid structure composed of graphene‐like carbon nanosheets grown on the surface of carbon particles, high porosity with specific surface area, up to 1,763 m 2 g −1 , and good graphitic degree with average Raman I 2D / I G ratios of 0.53. When used as cathode material for zinc‐ion hybrid capacitors, this PW‐HGPC exhibits an excellent specific capacity, up to 126.7 mAh g −1 , at high mass loading of 10 mg cm −2 . Moreover, PW‐HGPC exhibits remarkable cycling stability with capacity retention of >94% after 10 000 cycles. Additionally, the KCl is recycled and reused over five times. This method provides a new solution for upcycling PE wastes into high value‐added carbon materials, not only for zinc‐ion hybrid capacitors but also for other electrochemical energy storage device applications.

hybrid graphitic porous carbon↗

Thermophysical properties of FLiBe using moment tensor potentials

Fluoride salts are prospective materials for applications in some next-generation nuclear reactors and their thermophysical properties at various conditions are of interest. Experimental measurement of the properties of these salts is often difficult and, in some cases, unfeasible due to challenges from high temperatures, impurity control, and corrosivity. Therefore, accurate theoretical methods are needed for fluoride salt property prediction. In this work, we used moment tensor potentials (MTP) to approximate the potential energy surface of eutectic FLiBe (66.6% LiF – 33.3% BeF2) predicted by the ab initio (DFT-D3) method. Here, we then used the developed potential and molecular dynamics to obtain several thermophysical properties of FLiBe, including radial distribution functions, density, self-diffusion coefficients, thermal expansion, specific heat capacity, bulk modulus, viscosity, and thermal conductivity. Our results show that the MTP potential approximates the potential energy surface accurately and the overall approach yields very good agreement with experimental values. The converged fitting can be obtained with less than 600 configurations generated from DFT calculations, which data can be generated in just 1200 core hours on today's typical processors. The MTP potential is faster than many machine learning potentials and about one order of magnitude slower than widely used empirical molten salt potentials such as Tosi/Fumi.

36 MATERIALS SCIENCE↗

Thermal properties of HfN-MoW surrogate cermet fuel for nuclear thermal propulsion

Here, the thermal properties of MoW-HfN, a surrogate cermet for MoW-UN nuclear thermal propulsion fuel, were characterized over a wide range of elevated temperatures. Thermal diffusivity, coefficient of thermal expansion (CTE), and heat capacity were measured. Optical and scanning electron microscopy were performed to characterize the microstructure and draw structure–property correlations. The thermal diffusivity was obtained using the laser flash method. Diffusivity values ranged from about 0.18 cm 2 /s at 200°C to 0.15 cm 2 /s at 1800°C. The CTE was measured using push-rod dilatometry up to 1600°C, giving values between 6.0 and 9.0 μm/m. A scientific rationalization of the effective material properties is made using the rule-of-mixtures and other effective properties models.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Hybridization Assessment of Trybrid Pumped Storage Hydropower System—Part 1: A Case Study of Corral Summit

This report is a part of the deliverables for technical assistance provided to Cat Creek Energy for the Coral Summit Trybrid (Triple Hybrid-Pumped Storage Hydropower, Battery Energy Storage System, and photovoltaic solar energy) energy project. This report explores the operational benefits and challenges of hybridizing an open loop PSH (200MW) located at Mackay, Custer County, Idaho with solar PV (Ground mount 300MW and floating 40MW) and battery (720MWhr). This document reports two activities performed as a part of the hybridization assessment task 1) optimal resource allocation and energy management strategy, and 2) power quality and reliability assessment. From optimal resource allocation and energy management strategy (activity 1), the following key findings can be observed: • Conventional PSH (CPSH) with two reversible pump turbines and separate penstocks can provide required flexibility equivalent to that from two ternary PSH with separate penstock. With single unit CPSH, upper reservoir head cannot be maintained accurately, the variation of water level is rapid and pump mode flexibility is not available. These disadvantages can be overcome by single unit TPSH. However, using two CPSH units with separate penstocks also overcome these disadvantages with the formation of the hydraulic short circuit between two conventional units. • Flooding of the lower reservoir is a severe concern when considering continuous operation for black start. This limits the duration of continuous operation from PSH alone to around 50 hours. Due to the complementary PV and battery action, the duration of continuous operation and smooth power output can be extended. • An optimization problem is framed that maximizes the power output on an hourly basis while minimizing constraint violations and respecting seasonal variations of solar PV and load profiles . Two value streams, arbitrage and baseload generation are served by this profile. It was uncovered that for smooth power output during regular operation, PV curtailment will be required, or the battery capacity needs to be increased above 90MW to accommodate additional PV. From power quality and reliability assessment (activity 2) the following takeaway points can be observed: • The Trybrid, when integrated at the Lost River bus, and limited to 250MW in generation mode and -150MW in the pump mode, causes no violation of voltage or flow.

13 - HYDRO ENERGY↗

Williston Basin Resource Study for Commercial-Scale Subsurface Hydrogen Storage

The Energy & Environmental Research Center (EERC), in partnership with the U.S. Department of Energy (DOE) National Energy Technology Laboratory (NETL), the EERC’s State Energy Research Center (SERC), MPLX Operations LLC, and TC Energy Development Holdings Inc. (a subsidiary of TC Energy Corporation), studied the potential for subsurface hydrogen storage and recovery in the Williston Basin of western North Dakota. The project’s goal was to evaluate the feasibility of large-scale, secure geologic H 2 storage to support future hydrogen generation, storage, and use. This work included laboratory testing, H 2 –rock–fluid exposure experiments, literature reviews on H 2 embrittlement, and reservoir modeling and simulations. The study included an assessment of storage potential across three types of storage reservoirs using both reservoir simulation and DOE’s web-based tool SHASTA-HELP (Subsurface Hydrogen Assessment, Storage, and Technology Acceleration – Hydrogen Estimator for Logistical Planning), as well as investigation of potential H 2 production and markets for commercial-scale deployment. Building on prior EERC gas storage research, three storage options were selected for detailed evaluation: the Broom Creek Formation (a clastic saline reservoir), the Dickinson Lodgepole Mounds (DLM) complex (carbonate mud mound structures) of the Lodgepole Formation (an active oil and gas producing reservoir), and the Dunham Salt Interval of the Piper Formation (to be used for engineered salt cavern development). These targets were prioritized based on prior EERC research using datasets related to seal capacity, reservoir quality, mechanical integrity, and injectivity. Exposure tests on Broom Creek and DLM samples showed mineral dissolution and precipitation that increased brine salinity and altered reservoir rock surfaces. Although these results provide useful insight, they are limited by small sample sizes and short-term (30-day) exposure, requiring further study to assess long-term storage integrity. Salt formations were not tested because of their known nonreactivity and established mechanical stability. Results of reservoir simulations performed for a single site demonstrated that the Broom Creek Formation may be capable of receiving up to 42,000 tonnes of injected H 2 over 7 months via one well. H 2 recovery took place over 5 months, resulting in approximately 26,000 tonnes (~62% without cushion gas [CG]). This work suggests water production may be important and subsequent cycles of injection and production may perform more efficiently; however, significant site-specific work in the future is needed to assess actual reservoir performance of injection and withdrawal of H 2 storage. For oil reservoir potential, a multiple-well model was used to simulate injection of approximately 32,000 tonnes of H 2 into a single wellbore while simultaneously producing in place reservoir fluids from four offset wells to maintain reservoir pressure. The simulation results suggested a high recovery (~98%); in addition, cost advantages through existing infrastructure could be realized. Challenges in this reservoir include vi managing gas purity and leakage risks. In both scenarios, production of H 2 takes place in a single-well scenario with 10 cycles (7 months of injection and 5 months of production) over 10 years. Finally, the use of engineered caverns in the Dunhan Salt was evaluated, and the results suggest that while they have a smaller capacity (<1000 tonnes per cavern), they exhibit nearly complete gas recovery (>99%), fast response times, and low purity risk. While caverns in North Dakota may be smaller in capacity, fields can be developed in galleries to accommodate the volumetric needs and rapid turnaround times necessary to meet market demands. Geographic limitations and thin salt intervals in North Dakota may represent less total storage potential than salt domes elsewhere, but significant opportunities exist to expand this market for gas storage in North Dakota. A basinwide assessment was performed to estimate a first-of-its-kind value for H 2 storage on a large scale. DOE’s SHASTA-HELP, combined with EERC simulation work, was used to perform the assessment. Estimated H 2 storage potential varied widely for each formation type. The Broom Creek saline formation was estimated to have a storage potential of approximately 1.7–90.5 million tonnes (MMt). The DLM oil reservoirs were estimated to have 0.07–0.19 MMt of capacity. Notably, each of these estimates relies on significant assumptions regarding reservoir thickness, porosity, permeability, and CG needed for operation. Much research is needed to understand the true site-specific storage resource potential of each formation. Using the Dunham Salt Interval for cavern development may result in as much as 4.79 MMt (up to 2.87 MMt working gas) of H 2 storage potential. An important note for consideration is that the values presented here need significantly more geological characterization and engineering assessments prior to gaining confidence in performance. This will be a focal point for future research and development needs. The basinwide evaluation also indicated that North Dakota has significant H 2 generation potential, with estimates up to a possible 13 MMt annually, suggesting a substantial opportunity for H 2 market development and thus the need for commercial-scale H 2 storage to facilitate growth and resilience. Key Recommendations 1. Conduct detailed site characterization (3D seismic, well logs, core sampling) to reduce geologic uncertainty. 2. Perform techno-economic analyses incorporating market, regulatory, and incentive frameworks. 3. Investigate long-term interactions among H 2 , CGs, well materials, and formations to assess risks. 4. Develop pilot- and field-scale demonstrations to validate models and establish best practices.

03 NATURAL GAS↗

Boron coordination change in barium borate melts and glasses and its contribution to configurational heat capacity, entropy, and fragility

High-energy x-ray diffraction from molten and glassy BaB 2 O 4 and BaB 4 O 7 has been performed using aerodynamic levitation and laser heating over a wide range of temperatures. Remarkably, even in the presence of a heavy metal modifier dominating x-ray scattering, it was possible to extract accurate values for the tetrahedral, sp 3 , boron fraction, N 4 , which declines with increasing temperature, using bond valence-based mapping from the measured mean B–O bond lengths while accounting for vibrational thermal expansion. These are used within a boron-coordination-change model to extract enthalpies, ΔH, and entropies, ΔS, of isomerization between sp 2 and sp 3 boron. The results for BaB 4 O 7 , ΔH = 22(3) kJ mol -1 boron, ΔS = 19(2) J mol -1 boron K -1 , agree quantitatively with those found previously for Na 2 B 4 O 7 . Analytical expressions for N 4 (J, T) and associated configurational heat capacity, $C_{P}^{conf}$(J, T), and entropy, S conf (J, T), contributions are extended to cover a wide composition range 0 ≤ J = BaO/B 2 O 3 ≤ 3 using a model for ΔH(J) and ΔS(J) derived empirically for lithium borates. Maxima in the $C_{P}^{conf}$(J, T g ) and fragility index contributions are thereby predicted for J ≲ 1, higher than the maximum observed and predicted in N 4 (J, T g ) at J ≃ 0.6. We discuss the utility of the boron-coordination-change isomerization model in the context of borate liquids containing other modifiers and the prospect of neutron diffraction to aid in empirical determinations of modifier-dependent effects, illustrated by new neutron diffraction data on Ba 11 B 4 O 7 glass, its well-known α-polymorph, and lesser-known δ-phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The α-WC(0001) Surface as a Hydrogen Sponge: A First Principle Study of H 2 Dissociation and Formation of Low and High Coverages

Tungsten carbide (WC) displays a Pt-like behavior in catalysis, applied in hydrogenation processes. Numerous theoretical studies have modeled the behavior and use of adsorbed hydrogen without obtaining a general picture, missing basic links between H 2 dissociation and generation of high surface coverage (Θ H >0.5 ML). Here, in this study, the capability of C- and W-terminations of the α-WC(0001) surface is analyzed to dissociate several H 2 molecules to produce coverages, Θ H , ranging from low to very high values (0.13<Θ H <2.00 ML). Density functional theory and an ab initio atomistic thermodynamic were used to achieve the conditions for H 2 dissociation. The WC–C surface has higher capacity to dissociate H 2 molecules than WC–W. However, both surfaces can reach full surface coverage, Θ H =1 ML, at mild ambient conditions, T=300 K and P=1 atm, and even up to 500 K at low and high pressures. The H-adatoms on WC–W are more labile than on WC–C. The binding of adsorbates is hindered at high Θ H , implying a need to modulate Θ H according to the application. The results give the basis to understand the capabilities of WC-based catalysts in hydrogenation-related reactions, with the advantage of WC being a hydrogen reservoir at mild practical catalytic conditions.

03 NATURAL GAS↗

District heating utilizing waste heat of a data center: High-temperature heat pumps

Data centers are energy-intensive facilities with substantial low-grade waste heat. High-temperature heat pumps can be critical in boosting the data center’s waste heat for district heating, improving the system-level energy efficiency of data centers, and reducing CO 2 emissions in district heating. This study built thermodynamic models to assess high-temperature heat pumps with six configurations using low global warming potential refrigerants to supply heat up to 120 °C. The heat pump configurations include single-stage or two-stage cycles with advanced components, such as internal heat exchanger, economizer, flash tank, or parallel compressor. The refrigerants include R1234ze(Z), R1233ed(E), R1224yd(Z), R600, and R600a, and R245fa is used as a reference. A case study was carried out to recover the waste heat from the Frontier high-performance computing data center and provide hot water for district heating at the US Department of Energy’s Oak Ridge National Laboratory campus. The optimized performance of high-temperature heat pumps is characterized with various effectiveness of internal heat exchangers, and the operating parameters of economizer or flash tank, as well as their combination. The results show that the configurations of two-stage cycles with internal heat exchanger + flash tank and internal heat exchanger + economizer/parallel-compressor provide the highest coefficient of performance under scenarios of the maximum allowable value and a fixed value (0.3) of the internal heat exchangers’ effectiveness, respectively. R1234ze(Z) and R600a are the most promising refrigerants, considering trade-offs between the coefficient of performance and the volumetric heating capacity. The single-stage cycle with internal heat exchanger + economizer/parallel-compressor using R1234ze(Z) is recommended for utilizing Fronter’s waste heat in district heating. A one mega-watt high-temperature heat pump will reduce 33,100–33,200 metric tons of CO2 emission annually, corresponding to 85.4 %–85.6 % of equivalent CO2 emissions from natural gas boilers. Here, this study provides good guidelines for designing and deploying high-temperature heat pumps to support sustainable data centers and decarbonize district heating in the US.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Density functional thermodynamic description of spin, phonon and displacement degrees of freedom in antiferromagnetic-to-paramagnetic phase transition in YNiO 3

This work herein demonstrates a direct density functional description of the finite-temperature thermodynamic properties of solids exhibiting phase transitions through positional and spin symmetry breaking degrees of freedom. A classic example addressed here is the rare-earth (R) nickelates RNiO 3 where the ground state is characterized by crystallographic and magnetic (e.g., antiferromagnetic) long-range order (LRO), whereas the higher temperature paramagnetic phase manifests a range of local spin and positional symmetry breaking motifs with short-range order (SRO). Unlike time-dependent simulations of spin and positional degrees of freedom, in the present work, phases are described via a superposition of static configurations constructed by populating a periodic base lattice supercell allowing for the formation of energy lowing distribution of positional and spin local motifs. The thermal populations of the configurations in such a superposition phase are obtained from the energy-minimized Density Functional Theory (DFT)-calculated partition functions at different temperatures. This approach offers flexible inclusion of different physical contributions to the free energy, such as elastic, electronic and phonon free energies, all obtained from the same underlying DFT total energy calculations of periodic structures. The thermodynamic and magnetic properties of both LRO and SRO crystallographic and spin phases, including antiferromagnetic (AFM) to paramagnetic (PM) Néel phase transition in YNiO3 are studied. Including spin and phonon contributions, we find a DFT-calculated Néel temperature to be 144 K in satisfactory agreement with the experimental value of 145 K; whereas omitting the phonon contribution, one obtains a Néel temperature of 81 K. We present phonon contributions to the DFT-calculated temperature-dependent SRO, heat capacities, and the polymorphous distribution of nonzero local magnetic moments in the PM phase. This approach thus extends to finite temperatures the symmetry-broken DFT description of both the AFM and PM phases, demonstrating that a thermodynamic superposition approach based on symmetry broken configurations evaluated by a mean-field like DFT is sufficient to obtain a consistent description of the thermal physics of the AFM, PM phases and their interconversion in 3d oxides illustrated by YNiO 3 .

36 MATERIALS SCIENCE↗

Benefits and Challenges of California Offshore Wind Electricity: An Updated Assessment

Offshore wind (OSW) technology has recently been included in California’s plans to achieve 100% carbon-free electricity by 2045. As an emerging technology, many features of OSW are changing more rapidly than established renewable options and are shaped by local circumstances in unique ways that limit transferrable experiences globally. This paper fills a gap in the literature by providing an updated technological assessment of OSW in California to determine its viability and competitiveness in the state’s electricity generation mix to achieve its near-term energy and environmental goals. Through a critical synthesis and extrapolation of technical, social, and economic analyses, we identify several major improvements in its potential. First, we note that while estimates of OSW’s costs per MWh of installed capacity have generally documented and projected a long-term decline, recent technical, microeconomic, and macroeconomic factors have caused significant backsliding of this momentum. Second, we project that the potential dollar value benefits of OSW’s greenhouse gas reduction capabilities have increased by one to two orders of magnitude, primarily due to major upward revisions of the social cost of carbon. Several co-benefits, including enhanced reliability, economic growth, and environmental justice, look to be increasingly promising due to a combination of technological advances and policy initiatives. Despite these advancements, OSW continues to face several engineering and broader challenges. We assess the current status of these challenges, as well as current and future strategies to address them. We conclude that OSW is now overall an even more attractive electricity-generating option than at the beginning of this decade.

Rose, Adam (ORCID:0000000333477684)↗