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At least 1,675 records · Page 93

Risk matrix for legacy wells within the Area of Review (AoR) of Carbon Capture & Storage (CCS) projects

The success of CCS depends on the capacity, injectivity, and confinement by the storage medium. Thousands of wells drilled over the past century with the intention to find the trapped oil and gas may penetrate the containment seals. These wells may provide leakage pathways for the CO 2 to escape and contaminate the underground sources of drinking water (USDW) or reach the surface in the worst-case scenario. Identifying the risky wells penetrating the containment seals and predicting their current as well as future well integrity is the most challenging task when limited data is available. Here, this paper proposes a unique methodology for risk assessment of the wells penetrating the containment seals based on the proximity of these wells from the proposed injection location, mechanical integrity, and accessibility of these wells over the lifecycle of the CCS project. This helps in identifying the wells which need immediate attention from the wells that need little to no attention. It also highlights the corrective actions necessary for the success of the CCS project as well as help estimate the approximate cost required to perform the corrective actions. This methodology focuses on all wells (producers, injectors, orphan, abandoned, water, stratigraphic, etc) while the majority of the studies found in literature focused on wells with sustained casing pressure (SCP) reports and cement bond logs (CBL). The proposed risk matrix, if applied to future CCS projects across the globe, will uniformly categorize the wells within the Area of Review (AoR).

58 GEOSCIENCES↗

Optimal CO 2 storage management considering safety constraints in multi-stakeholder multi-site GCS projects: A Markov game perspective

Geological carbon storage (GCS) projects could involve a diverse array of stakeholders or players from public, private, and regulatory sectors, each with different objectives and responsibilities. Given the complexity, scale, and long-term nature of GCS operations, determining whether individual stakeholders can independently optimize their interests — or whether collaborative coalition agreements are needed — remains a central question for effective GCS project planning and management. To access large, high-quality storage resources, future GCS deployment may increasingly occur in geologically connected sites, where shared geological features such as pressure space and reservoir pore capacity can lead to competitive behavior among stakeholders. In this work, we propose a paradigm based on Markov games to quantitatively investigate how different coalition structures affect the goals of stakeholders. We frame this multi-stakeholder multi-site problem as a multi-agent reinforcement learning problem with safety constraints. Our approach enables agents to learn optimal strategies while complying with safety regulations. We present an example where multiple operators are injecting CO 2 into their respective project areas in a geologically connected basin. To address the high computational cost of repeated simulations of high fidelity models, a previously developed surrogate model based on the Embed-to-Control (E2C) framework is employed. Our results demonstrate the effectiveness of the proposed framework in addressing optimal management of CO 2 storage when multiple stakeholders with different objectives and goals are involved.

58 GEOSCIENCES↗

Translational research in the MPICH project

The MPICH project is an example of translational research in computer science before that term was well known or even coined. The project began in 1992 as an effort to develop a portable, high-performance implementation of the emerging Message-Passing Interface (MPI) Standard. It has enabled the widespread adoption of MPI as a way to write scalable parallel applications on systems of all sizes including upcoming exascale supercomputers. In this paper, we describe how the translational research process was used in MPICH, how that led to its success, the challenges encountered and lessons learned, and how the process could be applied to other similar projects.

97 MATHEMATICS AND COMPUTING↗

Liquidus projection of the Ag-Ba-Ge system and melting points of clathrate type-I compounds

The liquidus and solidus projection has been constructed for the Ag-Ba-Ge system up to 33.3 at% Ba, using electron micro probe analysis (EPMA), X-ray powder diffraction (XRD) and differential thermal analysis (DSC/DTA). Eight different primary crystallization regions were found: (Ge), Ba{sub 8}Ag{sub x}Ge{sub 46-x-y}{open_square}{sub y} ({kappa}{sub I}) ({open_square} is a vacancy), Ba{sub 6}Ag{sub x}Ge{sub 25-x} ({kappa}{sub Ix}), BaGe{sub 2}, Ba(Ag{sub 1-x}Ge{sub x}){sub 2} ({tau}{sub 1}), BaAg{sub 2-x}Ge{sub 2+x} ({tau}{sub 2}) BaAg{sub 5} and (Ag). The ternary invariant reactions have been determined for the region investigated and are the basis for a Schulz-Scheil diagram. The second part of this work provides a comprehensive compilation of melting points of ternary A{sub 8}T{sub x}M{sub 46-x} and quaternary (A=Sr, Ba, Eu; T=Ni, Pd, Pt, Cu, Ag, Au, Zn, Cd, B, Al, Ga; M=Si, Ge, Sn) clathrate type-I compounds and decomposition temperatures of inverse clathrate type-I Ge{sub 38}{l_brace}P,As,Sb{r_brace}{sub 8}{l_brace}Cl,Br,I{r_brace}{sub 8}, Si{sub 46-x}P{sub x}Te{sub y} and tin based compounds. - Graphical Abstract: Partial liquidus projection of the Ag-Ba-Ge system. Highlights: Black-Right-Pointing-Pointer The liquidus and solidus projection has been constructed for the Ag-Ba-Ge system up to 33.33 at% Ba. Black-Right-Pointing-Pointer Eight different primary crystallization fields have been found. Black-Right-Pointing-Pointer All the ternary compounds form congruently from the melt. Black-Right-Pointing-Pointer The ternary invariant reactions have been determined and are the basis for a Schulz-Scheil diagram.

36 MATERIALS SCIENCE↗

Development and application of an environmental risk register for marine energy device and project developers

The marine energy industry is steadily advancing as more devices are deployed worldwide. However, several challenges and barriers remain, such as lingering uncertainty regarding the potential environmental effects of marine energy devices on marine animals, habitats, and ecosystems. Concerns have led to difficulty navigating permitting and consenting processes and receiving authorization to deploy devices in the marine environment, including extended timelines and costs. Based on existing risk registers, a novel marine energy environmental risk register was created to help the marine energy industry move beyond these barriers. This risk register aims to aid marine energy device and project developers identify and assess potential environmental risks early in device design or project planning, document and track potential environmental interactions, prioritize risks and determine risk responses, and make decisions throughout device or project development. It can also be used as a tool to assist in communicating with regulators and advisors during permitting processes and to inform stakeholder and community engagement efforts. This paper details the methods and process to develop a risk register specific to environmental effects of marine energy and describes two use cases (one for wave energy and another for tidal energy) to highlight example results. Due to the tool's novelty, the paper showcases its application for the marine energy industry and acknowledges limitations and possible future improvements. Overall, the environmental risk register shows promise to support marine energy developers when identifying, tracking, and addressing potential environmental risks and to help successfully navigate permitting and deploy marine energy devices responsibly.

Environmental effects↗

Exploiting ν-dependence of projected energy correlators in HICs

We extend the recently derived factorization formula for energy-energy correlators to study the analytic structure of general ν-point projected energy correlators in heavy ion collisions. The ν-point projected energy correlators (or, ν-correlators) are an analytically continued family of the integer N-point projected energy correlators, which probe correlations between N final-state particles. By tracking the largest separation (χ) between the N particles, in vacuum, their structure is closely related to the DGLAP splitting functions and exhibits a classical scaling behavior ∼ 1/χ which is modified by resummation through the anomalous dimensions. We show that, in a thermal medium, the ν-correlators display non-trivial angular scaling already at the leading order in perturbation theory. We find that for non-integer values, particularly ν < 1, medium-induced jet function is enhanced compared to ν > 1. This is particularly manifested in the ratios of ν-correlators with respect to the two-point energy correlator, which encodes intrinsic angular information for ν < 1 when compared to large ν values. Moreover, for small-ν values, the ν-correlators appear to saturate at ν = 0.01 . We further confirm our leading-order numerical computations against simulated events from JEWEL for the parton-level production cross-section. Finally, we qualitatively discuss the effect of BFKL resummation for various values of ν.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Global wave energy resource classification system for regional energy planning and project development

Efforts to streamline and codify wave energy resource characterization and assessment for regional energy planning and wave energy converter (WEC) project development have motivated the recent development of resource classification systems. Given the unique interplay between WEC absorption and resource attributes, viz, available wave power frequency, directionality, and seasonality, various consensus resource classification metrics have been introduced. However, the main international standards body for the wave energy industry has not reached consensus on a wave energy resource classification system designed with clear goals to facilitate resource assessment, regional energy planning, project site selection, project feasibility studies, and selection of WEC concepts or archetypes that are most suitable for a given wave energy climate. In this work, a primary consideration of wave energy generation is the available energy that can be captured by WECs with different resonant frequency and directional bandwidths. Therefore, the proposed classification system considers combinations of three different wave power classifications: the total wave power, the frequency-constrained wave power, and the frequency-directionally constrained wave power. The dominant wave period bands containing the most wave power are sub-classification parameters that provide useful information for designing frequency and directionally constrained WECs. The bulk of the global wave energy resource is divided into just 22 resource classes representing distinct wave energy climates that could serve as a common language and reference framework for wave energy resource assessment if codified within international standards.

16 TIDAL AND WAVE POWER↗

Hydrological projections over the Upper Indus Basin at 1.5 °C and 2.0 °C temperature increase

We analyse an ensemble of statistically downscaled Global Climate Models (GCMs) to investigate future water availability in the Upper Indus Basin (UIB) of Pakistan for the time horizons when the global and/or regional warming levels cross Paris Agreement (PA) targets. The GCMs data is obtained from the 5th Phase of Coupled Model Inter-Comparison Project under two Representative Concentration Pathways (RCP4.5 and RCP8.5). Based on the five best performing GCMs, we note that global 1.5 °C and 2.0 °C warming thresholds are projected in 2026 and 2047 under RCP4.5 and 2022 and 3036 under RCP8.5 respectively while these thresholds are reached much earlier over Pakistan i.e. 2016 and 2030 under RCP4.5 and 2012 and 2025 under RCP8.5 respectively. Interestingly, the GCMs with the earliest emergence at the global scale are not necessarily the ones with the earliest emergence over Pakistan, highlighting spatial non-linearity in GCMs response. The emergence of 2.0 °C warming at global scale across 5 GCMs ranges from 2031 (CCSM4) to 2049 (NorESM) under RCP8.5. Precipitation generally exhibits a progressive increasing trend with stronger changes at higher warming or radiative forcing levels. Hydrological simulations representing the historical, 1.5 °C and 2.0 °C global and region warming time horizons indicate a robust but seasonally varying increase in the inflows. The highest inflows in the baseline and future are witnessed in July. However, the highest future increase in inflows is projected in October under RCP4.5 (37.99% and 65.11% at 1.5 °C and 2.0 °C) and in April under RCP8.5 (37% and 62.05% at 1.5 °C and 2.0 °C). These hydrological changes are driven by increases in the snow and glacial melt contribution, which are more pronounced at 2.0 °C warming level. These findings should help for effective water management in Pakistan over the coming decades.

54 ENVIRONMENTAL SCIENCES↗

Heliostat sizing methodology for concentrating solar thermal industrial process heat projects

This study presents a method to obtain a heliostat size that minimizes the levelized cost of heat (LCOH) of a heliostat-based concentrating solar thermal system for applications of solar heating for industrial processes at operating temperatures from 565 to 1550°C. The method extends prior work by embedding a routine for system design that obtains near-optimal subsystem sizes, increasing the fidelity of drive cost functions, and adding an optical performance model to supplement the previously developed cost models, which we update to reflect current pricing trends. An illustrative business case is developed for Daggett, California, targeting specified annual thermal energy outputs of 50 to 400 GWh th . Optical performance is modeled using verified estimates from the literature. A surrogate heliostat cost model, derived from commercial heliostat designs and scaled for production volume, installation, and operations and maintenance costs, is used to develop cost functions. Results show that heliostat size strongly affects the LCOH, producing a characteristic U-shaped trend with a robust near-optimal window of 7-20 m 2 ; the heliostat size producing the lowest project cost in our study grows slightly as the project size increases, and is reduced as the operating temperature increases. The findings in this study are consistent with the general trend of smaller heliostats being deployed at existing projects for high-temperature industrial process heat and reflect the significant reduction in power electronics and other per-heliostat costs. The methodology we propose is general and can be tailored to revised cost curves as the technology continues to evolve.

14 SOLAR ENERGY↗

Detailed assessment of global transport-energy models’ structures and projections

This paper focuses on comparing the frameworks and projections from four major global transportation models with considerable transportation technology and behavioral detail. We analyze and compare the modeling frameworks, underlying data, assumptions, intermediate parameters, and projections to identify the sources of divergence or consistency, as well as key knowledge gaps. We find that there are significant differences in the base-year data and key parameters for future projections, especially for developing countries. These include passenger and freight activity, mode shares, vehicle ownership rates, and even energy consumption by mode, particularly for shipping, aviation and trucking. This may be due in part to a lack of previous efforts to do such consistency-checking and “bench-marking.” We find that the four models differ in terms of the relative roles of various mitigation strategies to achieve a 2°C / 450 ppm CO2e target: the economics-based integrated assessment models favor the use of low carbon fuels as the primary mitigation option followed by efficiency improvements, whereas transport-only and expert-based models favor efficiency improvements of vehicles followed by mode shifts. We offer recommendations for future modeling improvements focusing on (1) reducing data gaps; (2) translating the findings from this study into relevant policy implications such as feasibility of current policy goals, additional policy targets needed, regional vs. global reductions, etc.; (3) modeling strata of demographic groups to improve understanding of vehicle ownership levels, travel behavior, and urban vs. rural considerations; and (4) conducting coordinated efforts in aligning input assumptions and historical data, policy analysis, and modeling insights.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Nitrate loading projection is sensitive to freeze-thaw cycle representation

Climate change can have substantial impacts on nitrogen runoff, which is a major cause of eutrophication, harmful algal blooms, and hypoxia in freshwaters and coastal regions. We examined responses of nitrate loading to climate change in the Upper Mississippi River Basin (UMRB) with an enhanced Soil and Water Assessment Tool with physically based Freeze-Thaw cycle representation (SWAT-FT), as compared with the original SWAT model that employs an empirical equation. Driven by future climate projections from five General Circulation Models (GCMs) from 1960 to 2099 under the Representative Concentrations Pathways (RCP) 8.5 scenario, we analyzed changes in riverine nitrate loadings, as well as terrestrial surface and subsurface contributions of the UMRB in the 21st century relative to the baseline period of 1960–1999. By the end of the 21st century, the original SWAT model predicted about a 50% increase in riverine nitrate loadings which is nearly twice as much as that estimated by SWAT-FT (ca. 25%). Such a large difference in projected nitrate changes can potentially mislead mitigation strategies that aim to reduce nitrogen runoff from the UMRB. Further analysis shows that the difference between the original SWAT model and SWAT-FT led to substantial discrepancies in the spatial distribution of surface and subsurface nitrate loadings in the UMRB. In general, SWAT-FT predicted more nitrate leaching for northwestern parts of the UMRB which are more sensitive to freeze-thaw cycle, mainly because SWAT-FT simulated less frequent frozen soils. This study highlights the importance of using physically based freeze-thaw cycle representation in water quality modeling. Design of future nitrogen runoff reduction strategies should include careful assessment of effects that land management has on the freeze-thaw cycles to provide reliable projection of water quality under climate change.

Wang, Qianfeng↗

Absolutely Localized Projection-Based Embedding for Excited States

We present a quantum embedding method that allows for calculation of local excited states embedded in a Kohn–Sham density functional theory (DFT) environment. Projection-based quantum embedding methodologies provide a rigorous framework for performing DFT-in-DFT and wave function in DFT (WF-in-DFT) calculations. The use of absolute localization, where the density of each subsystem is expanded in only the basis functions associated with the atoms of that subsystem, provide improved computationally efficiency for WF-in-DFT calculations by reducing the number of orbitals in the WF calculation. In this work, we extend absolutely localized projection-based quantum embedding to study localized excited states using EOM-CCSD-in-DFT and TDDFT-in-DFT. The embedding results are highly accurate compared to the corresponding canonical EOM-CCSD and TDDFT results on the full system, with TDDFT-in-DFT frequently more accurate than canonical TDDFT. The absolute localization method is shown to eliminate the spurious low-lying excitation energies for charge-transfer states and prevent overdelocalization of excited states. Additionally, we attempt to recover the environment response caused by the electronic excitations in the high-level subsystem using different schemes and compare their accuracy. Finally, we apply this method to the calculation of the excited-state energy of green fluorescent protein and show that we systematically converge to the full system results. Here we demonstrate how this method can be useful in understanding excited states, specifically which chemical moieties polarize to the excitation. Furthermore, this work shows absolutely localized projection-based quantum embedding can treat local electronic excitations accurately and make computationally expensive WF methods applicable to systems beyond current computational limits.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Robust, Accurate, and Efficient: Quantum Embedding Using the Huzinaga Level-Shift Projection Operator for Complex Systems

Using wave function (WF) in density functional theory (DFT) embedding methods provides a framework for performing localized, high-accuracy WF calculations on a system, while not incurring the full computational cost of the WF calculation on the full system. To effectively partition a system into localized WF and DFT subsystems, we utilize the Huzinaga level-shift projection operator within an absolutely localized basis. In this work, we study the ability of the absolutely localized Huzinaga level-shift projection operator method to study complex WF and DFT partitions, including partitions between multiple covalent bonds, a double bond, and transition-metal–ligand bonds. We find that our methodology can accurately describe all of these complex partitions. Additionally, we study the robustness of this method with respect to the WF method, specifically where the embedded systems were described using a multiconfigurational WF method. We found that the method is systematically improvable with respect to both the number of atoms in the WF region and the size of the basis set used, with energy errors less than 1 kcal/mol. Additionally, we calculated the adsorption energy of H2 to a model of an iron metal–organic framework (Fe-MOF-74) to within 1 kcal/mol compared to CASPT2 calculations performed on the full model while incurring only a small fraction of the full computational cost. In conclusion, this work demonstrates that the absolutely localized Huzinaga level-shift projection operator method is applicable to very complex systems with difficult electronic structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Two-Dimensional Projected-Momentum Covariance Mapping for Coulomb Explosion Imaging

We introduce projected-momentum covariance mapping, an extension of recoil-frame covariance mapping for 2D ion imaging studies. By considering the two-dimensional projection of the ion momenta as recorded by the detector, one opens the door to a complex suite of analysis tools adapted from three-dimensional momentum imaging studies. This includes the use of different frames of reference to unravel the dynamics of fragmentation and the application of fragment momentum constraints to isolate specific fragmentation channels. The technique is demonstrated on data from a two-dimensional ion imaging study of the Coulomb explosion of the cis and trans isomers of 1,2-dichloroethene, following strong-field ionization by an intense near-infrared femtosecond laser pulse. Classical simulations are used to guide the interpretation of projected-momentum covariance maps. The results offer a detailed insight into the distinct Coulomb explosion dynamics for this pair of isomers and lay the groundwork for future time-resolved studies of photoisomerization dynamics in this molecular system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Changes in Wood Biomass and Crop Yields in Response to Projected CO 2 , O 3 , Nitrogen Deposition, and Climate

As the world's population increases, so will the demand for food and timber resources. Though carbon dioxide (CO 2 ) fertilization and, to a lesser extent, nitrogen (N) deposition are expected to increase future resource production, changes in ozone (O 3 ) and climate have the potential to decrease production due to increased phytotoxic damage, drought, and heat stress. To determine how crop and timber production may change in the future, we use the Community Land Model version 4.5 with prognostic crops to simulate responses of wood biomass and crop yields to CO 2 , O 3 , N deposition, and climate under Representative Concentration Pathway 8.5 forcings. Generally, rising CO 2 increases wood biomass and crop yields, while projected climate change causes decreases. Small projected changes in O 3 and N deposition do not strongly affect yields, though additional research is needed on future O 3 and N deposition trends and impacts. By the end of the 21st century, global wood biomass increases by ~16% due to the dominating impact of CO 2 . The positive effect of CO 2 on future crop yields is muted by the negative impacts of climate, with a ~5% net global increase. Future projections suggest that rice and wheat yields typically increase under the combination of future forcings, whereas soy and corn yields are regionally variable. While short-term resource management strategies can benefit from planting heat-tolerant species and cultivars, technological advances and intensification, among other management strategies not included here, must be employed to meet the future demand for these resources.

54 ENVIRONMENTAL SCIENCES↗

Projecting Global Urban Area Growth Through 2100 Based on Historical Time Series Data and Future Shared Socioeconomic Pathways

Improved understanding of the potential growth of urban areas at the national and global levels is needed for sustainable urban development. Current panel data analysis and local scale modeling are limited in projecting global urban area growth with large spatial heterogeneities. In this study, we developed country-specific urban area growth models using the time series data set of global urban extents (1992–2013) and projected the future growth of urban areas under five Shared Socioeconomic Pathways (SSPs). Our results indicate the global urban area would increase roughly 40–67% under five SSPs until 2050 relative to the base year of 2013, and this trend would continue to a growth ratio of more than 200% by 2100. The growth of urban areas under relatively unsustainable development pathways (e.g., regional rivalry SSP3 and inequality SSP4) is smaller compared to other SSPs. Although developing countries would remain as leading contributors to the increase of global urban areas in the future, they may exhibit different temporal patterns, that is, plateaued or monotonically increasing trends. This variation is primarily attributed to the compounding effect of the growth in population and gross domestic product. Our urban area data set presents a first country-level urban area projection under the five SSPs, spanning from 2013 to 2100. This data set has a great potential to support various global change studies, for example, urban sprawl simulation, integrated assessment modeling for sustainable development goals, and investigation of the impact of urbanization on atmospheric emissions, air quality, and human health.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Projecting Permafrost Thaw of Sub-Arctic Tundra With a Thermodynamic Model Calibrated to Site Measurements

Northern circumpolar permafrost thaw affects global carbon cycling, as large amounts of stored soil carbon becomes accessible to microbial breakdown under a warming climate. The magnitude of carbon release is linked to the extent of permafrost thaw, which is locally variable and controlled by soil thermodynamics. Soil thermodynamic properties, such as thermal diffusivity, govern the reactivity of the soil-atmosphere thermal gradient, and are controlled by soil composition and drainage. In order to project permafrost thaw for an Alaskan tundra experimental site, we used seven years of site data to calibrate a soil thermodynamic model using a data assimilation technique. The model reproduced seasonal and interannual temperature dynamics for shallow (5–40 cm) and deep soil layers (2–4 m), and simulations of seasonal thaw depth closely matched observed data. The model was then used to project permafrost thaw at the site to the year 2100 using climate forcing data for three future climate scenarios (RCP 4.5, 6.0, and 8.5). Minimal permafrost thawing occurred until mean annual air temperatures rose above the freezing point, after which we measured over a 1 m increase in thaw depth for every 1 °C rise in mean annual air temperature. Under no projected warming scenario was permafrost remaining in the upper 3 m of soil by 2100. We demonstrated an effective data assimilation method that optimizes parameterization of a soil thermodynamic model. The sensitivity of local permafrost to climate warming illustrates the vulnerability of sub-Arctic tundra ecosystems to significant and rapid soil thawing.

54 ENVIRONMENTAL SCIENCES↗

The Influence of Ocean Coupling on Simulated and Projected Tropical Cyclone Precipitation in the HighResMIP–PRIMAVERA Simulations

This study aims to quantify the impacts of atmosphere–ocean coupling on simulated and projected tropical cyclone (TC) precipitation globally. We used global climate model (GCM) simulations over 1950–2050 from the High Resolution Model Intercomparison Project (HighResMIP) and compared its fully coupled atmosphere–ocean GCMs (AOGCMs) with atmosphere-only GCMs (AGCMs). We find that ocean coupling generally leads to decreased TC precipitation over ocean and land. Large-scale sea surface temperature (SST) biases are critical drivers of the precipitation difference, with secondary contributions from local TC–ocean feedbacks via SST cold wakes. The two driving factors, attributed to ocean coupling in the AOGCMs, influence TC precipitation in association with decreased TC intensity and specific humidity. The AOGCMs and AGCMs consistently project TC precipitation increases in 2015–2050 relative to 1950–2014 over ocean for all basins, and for landfalling TCs in the North Atlantic and western North Pacific.

54 ENVIRONMENTAL SCIENCES↗