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Xanthos Output Dataset Under ISIMIP3b Selected CMIP6 Scenarios: 1850 - 2100 (Basin and Regional Scale)

Xanthos is an open-source hydrologic model, written in Python, designed to quantify and analyze global water availability. Xanthos simulates historical and future global water availability on a monthly time step at a spatial resolution of 0.5 geographic degrees. Xanthos was designed to be extensible and used by scientists that study global water supply and work with the Global Change Analysis Model (GCAM). Xanthos Output Dataset This dataset includes Xanthos outputs forced by the ISIMIP3b bias-adjusted CMIP6 climate forcing (1850 - 2100). There are 30 scenarios consists of 10 CMIP6 GCMs and 3 SSP-RCP scenarios. (1) 10 CMIP6 GCMs: GFDL-ESM4, IPSL-CM6A-LR, MPI-ESM1-2-HR, MRI-ESM2-0, UKESM1-0-LL, CanESM5, CNRM-CM6-1, CNRM-ESM2-1, EC-Earth3, and MIROC6 (2) 3 SSP-RCP Scenarios: SSP1-2.6, SSP3-7.0, and SSP5-8.5 The output variables in this dataset are aggregated to basin and regional scales. (1) Monthly runoff at basin scale (2) Annual accessible renewable water at basin scale (2) Annual actual hydropower production, hydropower potential, and exploitable hydropower potential at regional scale

Climate Change↗

Xanthos Output Dataset Under ISIMIP3b Selected CMIP6 Scenarios: 1850 - 2100

Overview Xanthos is an open-source hydrologic model, written in Python, designed to quantify and analyze global water availability. Xanthos simulates historical and future global water availability on a monthly time step at a spatial resolution of 0.5 geographic degrees. Xanthos was designed to be extensible and used by scientists that study global water supply and work with the Global Change Analysis Model (GCAM). Details This dataset includes Xanthos outputs forced by the ISIMIP3b bias-adjusted CMIP6 climate forcing (1850 - 2100). There are 30 scenarios consists of 10 Coupled Model Intercomparison Project phase 6 (CMIP6) General Circulation Models (GCM) and 3 Shared Socioeconomic Pathways (SSP). Each folder is named as cmip6_{gcm}_{ensemble-member}_{ssp}. 10 CMIP6 GCMs: GFDL-ESM4, IPSL-CM6A-LR, MPI-ESM1-2-HR, MRI-ESM2-0, UKESM1-0-LL, CanESM5, CNRM-CM6-1, CNRM-ESM2-1, EC-Earth3, and MIROC6 3 SSP-RCP Scenarios: SSP1-2.6, SSP3-7.0, and SSP5-8.5 The table below summarizes the details of output variables within each scenario folder. | Output Variable | File Short Name | Spatial Resolution | Unit | | ----------------------------------------------- | -------------------------------------- | -------------------------------- | --------------------- | | Runoff | q | 0.5x0.5 degree | km3/month | | Runoff | Basin_runoff | GCAM basin | km3/month | | Runoff | Country_runoff | Country | km3/month | | Runoff | GCAMRegion_runoff | GCAM region | km3/month | | Streamflow | avgchflow | 0.5x0.5 degree | m3/second | | Potential Evapotranspiration | pet | 0.5x0.5 degree | km3/month | | Actual Evapotranspiration | aet | 0.5x0.5 degree | km3/month | | Accessible Water | accessible_water | GCAM basin | km3/year | | Hydropower Generation | actual_hydro | GCAM region | EJ/year |

Climate Change↗

Xanthos Output Dataset Under ISIMIP3b Selected CMIP6 Scenarios: 1850 - 2100

Overview Xanthos is an open-source hydrologic model, written in Python, designed to quantify and analyze global water availability. Xanthos simulates historical and future global water availability on a monthly time step at a spatial resolution of 0.5 geographic degrees. Xanthos was designed to be extensible and used by scientists that study global water supply and work with the Global Change Analysis Model (GCAM). Details This dataset includes Xanthos outputs forced by the ISIMIP3b bias-adjusted CMIP6 climate forcing (1850 - 2100). There are 30 scenarios consists of 10 Coupled Model Intercomparison Project phase 6 (CMIP6) General Circulation Models (GCM) and 3 Shared Socioeconomic Pathways (SSP). Each folder is named as cmip6_{gcm}_{ensemble-member}_{ssp}. 10 CMIP6 GCMs: GFDL-ESM4, IPSL-CM6A-LR, MPI-ESM1-2-HR, MRI-ESM2-0, UKESM1-0-LL, CanESM5, CNRM-CM6-1, CNRM-ESM2-1, EC-Earth3, and MIROC6 3 SSP-RCP Scenarios: SSP1-2.6, SSP3-7.0, and SSP5-8.5 The table below summarizes the details of output variables within each scenario folder. | Output Variable | File Short Name | Spatial Resolution | Unit | | ----------------------------------------------- | -------------------------------------- | -------------------------------- | --------------------- | | Runoff | q | 0.5x0.5 degree | km3/month | | Runoff | Basin_runoff | GCAM basin | km3/month | | Runoff | Country_runoff | Country | km3/month | | Runoff | GCAMRegion_runoff | GCAM region | km3/month | | Streamflow | avgchflow | 0.5x0.5 degree | m3/second | | Potential Evapotranspiration | pet | 0.5x0.5 degree | km3/month | | Actual Evapotranspiration | aet | 0.5x0.5 degree | km3/month | | Accessible Water | accessible_water | GCAM basin | km3/year | | Hydropower Generation | actual_hydro | GCAM region | EJ/year |

Climate Change↗

Comparative performance assessment of air-source and ground-source heat pumps using CO₂ and R-410A with water well integration: A simulation study

This study investigates the performance and feasibility of heat pump systems for residential space heating in cold climates, with a particular focus on ground source heat pumps (GSHPs) with water wells. Four configurations are modeled and compared, a CO 2 air-source heat pump (ASHP), an R-410A ASHP, a CO 2 GSHP with water well integration, and an R-410A ground-source heat pump with water well integration. System simulations are conducted at both equipment and whole-building levels, followed by a nationwide analysis across ten representative cities using EnergyPlus. Results show that water-well-coupled GSHPs maintain approximately 87 % of their efficiency and 85.5 % of heating capacity as ambient temperature drops from 47 °F/8.3 °C to −15 °F/-26.1 °C, whereas ASHPs retain only 55 % efficiency and 44.5 % capacity. R-410A systems achieve higher efficiency, while CO 2 systems provide significant environmental advantages, including reduced risks of groundwater contamination from refrigerant leakage. On average, the CO 2 GSHPs deliver 35–45 % heating energy savings relative to ASHPs and demonstrate strong potential as a replacement for gas furnaces in cold climates. This work represents a systematic comparative assessment of CO 2 and R-410A air-source and ground-source heat pumps with water well integration. In conclusion, the findings highlight the technical viability, environmental benefits and deployment potential of CO 2 GSHPs, offering a pathway toward efficient and sustainable residential heating solutions in diverse U.S. climates.

CO 2 GSHP↗

High-Temperature Water Adsorption Isotherms and Ambient Temperature Water Diffusion Rates on Water Harvesting Metal–Organic Frameworks

Water adsorption isotherms from 25 to 125 °C were measured for three metal−organic frameworks (MOFs), MOF-303, MOF-LA2-1, and MIL-100(Fe), which are frequently studied for water harvesting applications. The results show how the step in the water adsorption isotherm varies as a function of temperature and detail the combination of pressure and temperature necessary to remove adsorbed water. Furthermore, isobaric−isothermal Gibbs ensemble Monte Carlo simulations performed for MOF-303 shed light on the change in occupation numbers of the different known water adsorption sites with increasing temperature. Additionally, the diffusion rates of water through these materials were measured using concentration swing frequency response, and micropore diffusion was identified as the controlling mechanism. The Darken relation was used to show the dependence of the diffusion rate on the concentration and the impact of the adsorption isotherm slope. The adsorption of water on MOF-LA2-1 is faster than that on MIL-100(Fe). These data show that MOF-LA2-1 with its high-water adsorption capacity, quick adsorption rate, and favorable desorption energetics is a leading candidate for atmospheric water harvesting.

Adsorption↗

Searching for eco-friendly working fluids for an ejector-driven heat pump for domestic water heating

This study searches for refrigerants with low global warming potential (GWP) and zero ozone depletion potential (ODP) for an ejector heat pump water heater (EHPWH). Several criteria are set, and R1336mzz(Z), R601a, R1233zd(E), R1224yd(Z), R1234ze(Z), and R600a are shortlisted. A theoretical model is built to study the performance of EHPWH and the corresponding ejector design at different operating conditions. For the same ejector design, a refrigerant with a high specific heat ratio produces a high entrainment ratio and heating COP. This is because the expansion wave angle in the ejector is small for refrigerants with a high specific heat ratio, allowing more mass flow rate to be entrained. A higher entrainment ratio does not necessarily correlate to a high COP because the saturation curve of the tested refrigerants is not the same. Results show that the heating COP of R601a is the highest, but it is extremely flammable. R1224yd(Z) and R1234ze(Z) are the most candidates for EHPWH when the trade-off between the COP and safety criteria is considered. The results presented in this work could help building an EHPWH using eco-friendly refrigerants.

Mohammed, Ramy H.↗

Experimental Study on the Transfer of Cs, Sr, Pu and Water in Concrete for the Estimation of Contamination - 20085

As part of the 'Nuclear Energy Science and Technology and Human Resources Development project- through concentrating wisdom-by MEXT' in Japan, the major results from the second year of a project on the analysis of radionuclide contamination mechanisms of concrete and the estimation of contamination distribution at the Fukushima Daiichi nuclear power station active during 2018-2020 are presented. The transfer of Cs, Sr, Pu, and water through concrete was studied experimentally. In a saturated condition, the clay did not affect the transfer and Cs penetrated much faster than Sr. In the dried condition, clay retarded Cs transfer. Carbonation of the concrete retarded the transfer of Cs and Sr. Pu was expected to be precipitated immediately in a high pH condition of concrete. Water suction depends on the temperature. Further, the detailed mechanism was analyzed by {sup 1}H-NMR. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Breakup dynamics in a pressure-swirl injector for urea-water solution applications: A computational study

The co-optimization of in-cylinder combustion and after-treatment technology has become a major aspect in engine design and development, with the goal of meeting the increasingly restrictive emission regulations in the transportation industry. Selective Catalytic Reduction is a robust technology to control the emission of NO x , and the injection of urea in water solution is the exhaust tailpipe is a key aspect of its operation. The proposed work uses high-fidelity Computational Fluid Dynamics to characterize the atomization dynamics of the liquid jet in relevant cross-flow conditions. The study focuses on a commercial low-pressure (9 bar) pressure-swirl injector which is characterized in its internal geometry through high-resolution X-ray micro-computational tomography. The internal two-phase flow has been modeled according to the volume-of-fluid approach in a large eddy simulation framework and validated against near-nozzle X-ray radiography measurement. Moreover, characterizing the breakup dynamics for the swirling hollow cone formation, and assessing the influence of the cross-flow in the breakup dynamics was completed. The results have been reported proposing Re-Oh maps and probability density functions of the spray kinematics. Higher cross-flow momentum generates an increase in the jet intact length and a reduction of the liquid droplet diameters. The axial momentum of the jet is affected by the cross-flow already in the near-nozzle region, determining a relevant deviation of the spray velocities. In conclusion, this work aims to inform the initialization of Eulerian-Lagrangian spray models through the assignment of droplet kinematics and static one-way coupling between volume-of-fluid results and Lagrangian spray parcels, to be used for system-size domain simulations.

33 ADVANCED PROPULSION SYSTEMS↗

Diffusion-to-Imbibition Transition in Water Sorption in Nanoporous Media: Theoretical Studies

The ability to predict multiphase fluid transport in nanoporous rocks such as shales is critical for many geoscience applications, for example unconventional hydrocarbon production, geologic carbon sequestration, and nuclear waste disposal. When the pore sizes approach nanoscales, the impact of the molecular interaction forces between fluids and solids becomes increasingly important. These forces can alter macroscopic fluid phase behavior and control transport. Recent experimental studies have shown that capillary condensation and subsequent imbibition of liquid water can occur in hydrophilic nanoporous media even if the vapor phase is at a critical relative humidity (rhcrit) well below vapor saturation. This study presents a theoretical investigation of the processes controlling adsorption, capillary condensation and imbibition in nanoporous media, using the square-gradient classical density functional theory. The proposed theoretical model explicitly includes the relevant interaction forces among fluids and solids in macroscopic porous media. Application of the model to a relative-humidity-controlled water adsorption experiment is presented to demonstrate the impact of water-pore wall attractive forces on multiphase water behavior in a hydrophilic silicon nanoporous medium. Here, the model represents well the measured time-dependent evolution of the water imbibition front inside the nanoporous medium and also explains the diffusion-like water transport regimes observed at rh < rh crit and the imbibition-like flow regimes observed at rh > rh crit . The study furthermore gives an insight on hysteresis phenomenon in adsorption and desorption isotherms.

58 GEOSCIENCES↗

Water confinement in small polycyclic aromatic hydrocarbons

The confinement of water molecules is vital in fields from biology to nanotechnology. The conditions allowing confinement in small finite polycyclic aromatic hydrocarbons (PAHs) are unclear, yet are crucial for understanding confinement in larger systems. Here, we report a computational study of water cluster confinement within PAHs dimers. Our results serve as a model for larger carbon allotropes and for understanding molecular interactions in confined systems. We identified size and structural motifs allowing confinement and demonstrated the motifs in various PAHs systems. Here we show that optimal OH∙∙∙π interactions between water clusters and the PAH dimer permit optimal confinement to occur. However, the lack of such interactions leads to the formation of CH∙∙∙O interactions, resulting in less ideal confinement. Confinement of layered clusters is also possible, provided that the optimal OH∙∙∙π interactions are conserved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Role of Surface Features on the Initial Dissolution of CH 3 NH 3 PbI 3 Perovskite in Liquid Water: An Ab Initio Molecular Dynamics Study

In this study, the degradation of CH 3 NH 3 PbI 3 (MAPbI 3 ) hybrid organic inorganic perovskite (HOIP) by water has been the major issue hampering its use in commercial perovskites solar cells (PSCs) as MAPbI 3 HOIP have been known to easily degrade in the presence of water molecules. However, even though there have been numerous studies investigating this phenomenon, there is still no consensus on the mechanisms of initial stages of dissolution. Here, we attempt to consolidate differing mechanistic interpretations previously reported in the literature through the use of the first-principles constrained ab-initio molecular dynamics (AIMD) to study the mechanisms, kinetics, and thermodynamics that accompany the degradation of MAPbI 3 HOIP in liquid water. We consider not only the dissolution of the species found on the pristine MAPbI 3 HOIP surfaces, but also the dissolution from defect sites to imitate the successive degradation steps, and propose a sequence of events in the initial phase of MAPbI 3 HOIP dissolution. By comparing the dissolution free energy barrier between surface species of different surficial types, we find that the dominant dissolution mechanisms of surface species varies widely based on the specific surface features adjacent to the dissolving ion. The high sensitivity of dissolution mechanism to surface features has contributed to the many dissolution mechanisms proposed in the literature. In contrast, the dissolution free energy barriers are mainly determined by the dissolving species rather than the type of surfaces, and the type of surfaces the ions are dissolving from are inconsequential toward the dissolution free energy barrier. However, the presence of surface defects such as vacancy sites are found to significantly lower the dissolution free energy barriers. Based on the estimated dissolution free energy barriers from different types of surfaces that we investigated in this study, we proposed that the dissolution of MAPbI 3 HOIP in liquid water originates from surface defect sites that propagate laterally along the surface layer of the MAPbI 3 HOIP crystal.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Risk Considerations of Transitioning CO2-EOR Field to CO2 storage Field: Case Study

In the United States (U.S.), carbon dioxide (CO2) injection wells at EOR sites are currently regulated as Class II wells under the U.S. Environmental Protection Agency’s (EPA) Underground Injection Control (UIC) program while dedicated geological CO2 storage (GCS) wells are considered Class VI wells. A CO2-EOR facility considering a transitioning from tertiary oil recovery to injecting CO2 for the primary purpose of long-term storage is required to obtain a Class VI permit where this transition poses an increased risk to underground sources of drinking water. This study considers how transitioning operations from CO2-EOR to storage can impact reservoir plume and pressure transient in the storage envelope, and how these changes could impact area of review and potential unwanted fluid migration. We developed a case study to assess subsurface response and leakage risks associated with a representative, hypothetical operation in a carbonate reservoir. This reservoir transitions from tertiary hydrocarbon recovery to dedicated GCS. Reservoir simulations were run for a set of credible CO2-EOR scenarios to estimate distributions of fluids phases and pressures throughout the model domain after CO2 flooding as well as forecasting the behavior of the reservoir after the transition to a dedicated storage phase. The evolutions from all simulated scenarios were used as the basis for leakage risk quantification using the National Risk Assessment Partnership’s Open-Source Integrated Assessment Model (NRAP-Open-IAM) with a novel reduced-order model to estimate time-dependent leakage of CO2, brine, and hydrocarbon fluids through potentially leaky wells. Results include a description of reservoir response, an estimate of the areal extent that could potentially be impacted by leakage to underground sources of drinking water, and estimates of the magnitude of potential leakage. Considerations for dedicated storage injection well selection, injectivity, and injection scheme performance and potential leakage risk are presented, with implications for risk assessment of well transition discussed. This study presents a risk-based workflow for the Class II to Class VI well transition. Integrating credible numerical simulation of viable CO2-EOR to dedicated CO2 storage with quantitative risk assessment tools, such as the NRAP-Open-IAM, will provide a valuable means to devise operational scenarios and inform decision-making related to storage benefit, leakage risk, and liability. Presented at the SPE/AAPG/SEG Carbon Capture Utilization and Storage Conference in Houston, TX, March 11-13, 2024.

Liu, Guoxiang↗

Advancing Asset Management in Water Infrastructure Systems

Aging water system infrastructure, including drinking water, wastewater, and stormwater, poses a growing challenge for utilities and municipalities. These water systems have well documented challenges with respect to their age, condition, and level of service. ASCE annual report cards consistently rate these infrastructure systems in the United States as underfunded, overcapacity, or past service life (ASCE 2025 Report Card). For example, Chini and Stillwell (2017) estimated that the mean water loss in drinking water systems, i.e., non-revenue water, is approximately 16% across the United States. These concerns are not just relegated to the United States, with Courtenay, British Columbia, identifying 17% of their water main pipes as in a ‘poor’ condition state, defined as a category condition 5 out of 5 (City of Courtenay, 2024). These cases illustrate the challenges utilities are facing to manage extensive networks of infrastructure to deliver a consistent and high level of service. For buried infrastructure such as water systems, studies suggest that preventative interventions can lead to lower maintenance costs and fewer service disruptions (Mazumder et al, 2018; Li et al, 2014). The demonstrated need and benefit of appropriately applied asset management is juxtaposed against the relatively sparse literature that evaluates water systems within an asset management construct. Since 2020, just 37 papers specifically reference asset management in the Journal of Water Resources Planning and Management. Of those, only a few specifically look to develop strategies for improved asset management. Therefore, we highlight four key research areas that represent opportunities for advancement of asset management research for water systems. First, advances in condition assessment and forecasting are needed to better estimate asset deterioration using diverse datasets. Second, machine learning (ML) and artificial intelligence (AI) hold promise for predictive maintenance and investment prioritization, though questions of generalizability and model transparency remain. Third, applying a value of information framework can guide utilities in making cost-effective sensor deployment and data collection decisions, to direct monitoring strategies towards data-informed asset management decisions. Finally, integrated infrastructure management is critical, requiring coordinated planning with other infrastructure systems and stakeholder engagement to reduce costs and enhance service delivery.

Chini, Christopher M.↗

Evaluating T 2 Conversion to Tritiated Water under Ambient Conditions - Case Study

In 2015, an incident released approximately 40 Ci of T 2 gas directly into the Tritium Exhaust System. Data from a bubbler system that monitored the stack effluent during the time period encompassing the accident, from 9 days prior through approximately 26 hours following the release, indicated that approximately 0.25% of the total accumulated tritium gas was in the form of tritiated water; however this value does not account for sources of tritium exhaust from other building operations and processes during the 9 days prior to this incident. Further analysis of the bubbler data around this time period considered the 9-day background contributions and shows that the actual fraction of the tritium that was released as tritiated water vapor (during and within 26 hours after the release) was likely lower than 0.1%.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Sea–Level Rise Impacts on Tidal Marshes and Estuarine Biogeochemical Processes

We used a numerical model to investigate the effects of sea-level rise (SLR) on the biogeochemical processes in the York River Estuary with extensive tidal marshes. The fully-coupled hydrodynamic-water quality-marsh model accounts for the spatial and temporal variations of physical-biogeochemical interactions between the tidal marshes and surrounding waters. This study focuses on an SLR scenario where the vertical accretion of tidal marshes keeps pace with the rising sea levels. Results show that SLR amplifies the tidal range and prolongs flooding duration, which results in enhanced porewater exchanges of materials between the tidal marshes and the surrounding waters. The increased availability of shallow-water habitats and enhanced light utilization in the shallow areas under SLR promote phytoplankton production (PP) in the shallow-water regions of the York River. Consequently, the organic carbon in the open water is fueled by the contributions from shallow waters and the enhanced export of organic carbon from the marshes. The change in the dissolved oxygen (DO) budget in the York River Estuary is attributed to changes in water column respiration, net metabolism of the benthic layer, reaeration, PP, and increased stratification under SLR. The net DO flux out of the York River increases at the York River mouth. Diel DO variation, especially in the marshes in the upper estuary, promotes phosphorus release from the sediment. The changes in dissolved nitrogen under SLR are relatively minimal.

54 ENVIRONMENTAL SCIENCES↗

A Simulation Study of 120V Heat Pump Water Heaters

A 120 V heat pump water heater (HPWH) is a direct plug-in option to replace gas water heater (WH) without needing expensive electric panel upgrade to 220 V. To enable the smooth transition, the HPWH should provide comparable water heating capacity as the gas WH. WH capacities are rated in the form of first hour rating (FHR). Typical home gas WHs have FHRs > 65 gallon with a 40-gallon water tank. It imposes a major challenge on 120V HPWHs. Most 120V circuits in US can provide 1,800 to 2,400W, not adequate to drive electric resistance heat to boost FHRs. Thus, all the heat needs to come from the heat pump with its top power below 1500 Watts, which is constraint by the installation footprint. This study uses a hardware based, HPWH design model, i.e. the DOE/ORNL Heat Pump Design Model to design a 120V unit with a brazed plate condenser, fin-and-tube evaporator and an adequately sized compressor. To maximize the FHR, multiple strategies were simulated, including use of a mixing valve, overheating the tank temperature to 140F, a new sensing method for quicker response, and an innovative water circulation path. We also simulated 24-hour unform energy factors (UEF) to show the tradeoff between the capacity and operation efficiency. Additionally, we evaluated the impact of insulation thickness on FHR and UEF, to seek further footprint reduction or stretch the tank volume.

Shen, Bo↗