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DOE OSTI2026

Model‐Based Interpretation of Solute Exports and Carbon Partitioning During Shale Weathering in a Mountainous Hillslope

The weathering of sedimentary rocks in high-elevation catchments influences freshwater quality and the global carbon cycle. While individual biogeochemical mechanisms involved in this process are relatively well understood, quantifying their contributions to solute export and carbon fluxes under natural, transient conditions remains challenging. Here, we implement a numerical multidimensional and multiphase model to simulate coupled hydrological and biogeochemical processes in a shale-underlain, snow-dominated hillslope in the Rocky Mountains, Colorado. The model captures the dynamic interplay between soil respiration, mineral weathering, and climate-driven hydrological forcing, reproducing observed soil CO 2 dynamics, groundwater chemistry, and subsurface flow. Our results reveal that seasonal snowmelt enhances carbonate weathering by promoting the infiltration of CO 2 -rich water to depth, while pyrite oxidation is primarily sensitive to low water saturation that facilitates O 2 diffusion through the regolith. Topography modulates the spatial distribution of shale weathering, as steeper slopes enhance lateral drainage, favoring the delivery of reactants to greater depths. While shale weathering at our site acts as a transient carbon sink, with silicates and carbonates buffering acidity and promoting atmospheric CO 2 consumption (1% of soil-derived CO 2 ), the exported dissolved inorganic carbon is predominantly geogenic (∼73%). Consequently, when accounting for long-term marine carbonate precipitation. The current weathering regime represents a net source of carbon to the atmosphere. The oxidation of pyrite and petrogenic organic carbon together release approximately 0.9 mol·m −2 ·yr −1 of CO 2 . Our findings highlight the role of topography, hydroclimate, and the coupling between acid-base reactions in shaping the carbon balance and the solute exports in mountainous critical zones.

carbon cycling↗

DOE OSTI2023

Evaluation of Nuclear Spent Fuel Disposal in Clay-Bearing Rock - Process Model Development and Experimental Studies

This report represents the milestone deliverable M2SF-23SN010301072 “Evaluation of Nuclear Spent Fuel Disposal in Clay-Bearing Rock - Process Model Development and Experimental Studies” The report provides a status update of FY23 activities for the work package Argillite Disposal work packages for the DOE-NE Spent Fuel Waste Form Science and Technology (SFWST) Program. Clay-rich geological media (often referred as shale or argillite) are among the most abundant type of sedimentary rock near the Earth’s surface. Argillaceous rock formations have the following advantageous attributes for deep geological nuclear waste disposal: widespread geologic occurrence, found in stable geologic settings, low permeability, self-sealing properties, low effective diffusion coefficient, high sorption capacity, and have the appropriate depth and thickness to host nuclear waste repository concepts. The DOE R&D program under the Spent Fuel Waste Science Technology (SFWST) campaign has made key progress (through experiment, modeling, and testing) in the study of chemical and physical phenomena that could impact the long-term safety assessment of heat-generating nuclear waste disposition in clay/shale/argillaceous rock. International collaboration activities comprising field-scale heater tests, field data monitoring, and laboratory-scale experiments provide key information on changes to the engineered barrier system (EBS) material exposed high thermal loads. Moreover, consideration of direct disposal of large capacity dual-purpose canisters (DPCs) as part of the back-end SNF waste disposition strategy has generated interest in improving our understanding of the effects of elevated temperatures on the engineered barrier system (EBS) design concepts. Chemical and structural analyses of sampled bentonite material from laboratory tests at elevated temperatures are key to the characterization of thermal effects affecting bentonite clay barrier performance. The knowledge provided by these experiments is crucial to constrain the extent of sacrificial zones in the EBS design during the thermal period. Thermal, hydrologic, mechanical, and chemical (THMC) data collected from heater tests and laboratory experiments have been used in the development, validation, and calibration of THMC simulators to model near-field coupled processes. This information leads to the development of simulation approaches to assess issues on coupled processes involving porous media flow, transport, geomechanical phenomena, chemical interactions with barrier/geologic materials, and the development of EBS concepts. These lines of knowledge are central to the design of deep geological backfilled repository concepts where temperature plays a key role in the EBS behavior, potential interactions with host rock, and long-term performance in the safety assessment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2015

Multiscale and Multiphysics Modeling of Additive Manufacturing of Advanced Materials

The objective of this proposed project is to research and develop a prediction tool for advanced additive manufacturing (AAM) processes for advanced materials and develop experimental methods to provide fundamental properties and establish validation data. Aircraft structures and engines demand materials that are stronger, useable at much higher temperatures, provide less acoustic transmission, and enable more aeroelastic tailoring than those currently used. Significant improvements in properties can only be achieved by processing the materials under nonequilibrium conditions, such as AAM processes. AAM processes encompass a class of processes that use a focused heat source to create a melt pool on a substrate. Examples include Electron Beam Freeform Fabrication and Direct Metal Deposition. These types of additive processes enable fabrication of parts directly from CAD drawings. To achieve the desired material properties and geometries of the final structure, assessing the impact of process parameters and predicting optimized conditions with numerical modeling as an effective prediction tool is necessary. The targets for the processing are multiple and at different spatial scales, and the physical phenomena associated occur in multiphysics and multiscale. In this project, the research work has been developed to model AAM processes in a multiscale and multiphysics approach. A macroscale model was developed to investigate the residual stresses and distortion in AAM processes. A sequentially coupled, thermomechanical, finite element model was developed and validated experimentally. The results showed the temperature distribution, residual stress, and deformation within the formed deposits and substrates. A mesoscale model was developed to include heat transfer, phase change with mushy zone, incompressible free surface flow, solute redistribution, and surface tension. Because of excessive computing time needed, a parallel computing approach was also tested. In addition, after investigating various methods, a Smoothed Particle Hydrodynamics Model (SPH Model) was developed to model wire feeding process. Its computational efficiency and simple architecture makes it more robust and flexible than other models. More research on material properties may be needed to realistically model the AAM processes. A microscale model was developed to investigate heterogeneous nucleation, dendritic grain growth, epitaxial growth of columnar grains, columnar-to-equiaxed transition, grain transport in melt, and other properties. The orientations of the columnar grains were almost perpendicular to the laser motion's direction. Compared to the similar studies in the literature, the multiple grain morphology modeling result is in the same order of magnitude as optical morphologies in the experiment. Experimental work was conducted to validate different models. An infrared camera was incorporated as a process monitoring and validating tool to identify the solidus and mushy zones during deposition. The images were successfully processed to identify these regions. This research project has investigated multiscale and multiphysics of the complex AAM processes thus leading to advanced understanding of these processes. The project has also developed several modeling tools and experimental validation tools that will be very critical in the future of AAM process qualification and certification.

Liou, Frank↗

DOE OSTI2021

A simple and practical process modeling methodology for pressure swing adsorption

Although many dynamic models exist for the design and simulation of pressure swing adsorption (PSA) processes, these models involve the solution of a complex system of coupled partial differential equations. Process engineers need a simple, practical, and yet robust short-cut model that helps decide whether to implement a PSA system in a process flowsheet. This work presents a “virtual” moving bed modeling methodology that considers only mass and energy balances and adsorption isotherms to describe the cyclic steady state behavior of PSA systems. Similar to tray efficiencies in distillation calculations, adsorption efficiencies are further introduced to account for system “non-ideality.” Finally, a lab-scale air separation system is used to illustrate the application of this modeling methodology.

42 ENGINEERING↗

DOE OSTI2022

Spatial and temporal prediction of radiation dose rates near Fukushima Daiichi Nuclear Power Plant

In this paper, we have developed a methodology to estimate the spatiotemporal distribution of radiation air dose rates around the Fukushima Daiichi Nuclear Power Plant (FDNPP). In our exploratory data analysis, we found that (1) the temporal evolution of dose rates is composed of a log-linear decay trend and fluctuations of air dose rates that are spatially correlated among adjacent monitoring posts; and (2) the slope of the log-linear environmental decay trend can be represented as a function of the apparent initial dose rates, coordinate position, land-use type, and soil type. From these observations, we first estimated the log-linear decay trend at each location based on these predictors, using the random forest method. We then developed a modified Kalman filter coupled with a Gaussian process model to estimate the dose-rate time series at a given location and time. We applied this method to the Fukushima evacuation zone (as of March 2017), which included 17 monitoring post locations (with monitoring datasets collected between 2014 and 2018) and generated a time series of dose-rate maps. Our results show that this approach allows us to produce accurate spatial and temporal predictions of radiation dose-rate maps using limited spatiotemporal measurements.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2023

Seasonal and Morphological Controls on Nitrate Retention in Arctic Deltas

Abstract Estimates of nitrate loading to the Arctic Ocean are limited by the lack of field observations within deltas partly due to logistical constraints. To overcome this limitation, we use a remote sensing framework to estimate retention of nitrate in Arctic deltas. We achieve this by coupling hydrological and biogeochemical process models at the network scale for five major Arctic deltas. Binary masks of delta channels were used to simulate flow direction and magnitude through networks. Models were parameterized using historical and seasonal observations. Simulated nitrate retention ranged from 2.9% to 15% of the incoming load. Retention rates were largest during winter but smallest during spring conditions when increased discharges export large nitrate masses to the coast. Under future climate scenarios, retention rates fall by ∼1%–10%. Arctic deltas have an important effect on the magnitude of nitrate entering Arctic seas and the inclusion of processing in deltas can improve flux estimates.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Mesoscopic analyses of the impact of morphology and operating conditions on the transport resistances in a proton-exchange-membrane fuel-cell catalyst layer

Exploring the origins of local transport resistance and characterizing the oxygen transport resistances in the catalyst layer (RCL) are critical for cost reduction. In this paper, a comprehensive mesoscopic model for simulating coupled transport processes of oxygen and water vapor for different structural parameters under different operating conditions in reconstructed microstructures is proposed. The local transport resistance is calculated after achieving the limiting current density and the effective diffusivity of oxygen. The results demonstrate that RCL increases greatly with decreasing platinum loading (LPt) and the transport resistances in other components of the cell dominate for high-loadings. Both the reduced oxygen permeation coefficient in the ionomer thin-film and the adsorption resistance account for the origins of local transport resistance. The local transport resistance increases with the bare carbon ratio for a constant LPt and Pt/C ratio due to the decreased effective ionomer surface, and increases with the I/C ratio due to the increased ionomer thickness and decreased Knudsen diffusivity. Due to the presence of liquid water, a slight decrease followed by an increase of the local transport resistance versus relative humidity is obtained. The contribution of ionomer thin-films to RCL is more sensitive to liquid saturation compared with that of pores. This journal is

Mu, YT↗

DOE OSTI2024

pnnl/JAX-CanVeg

Differentiable land surface model reimplementing an existing simulator, CANOAK, in JAX—a Google-developed Python package for high-performance machine learning research using automatic differentiation. The model's purpose is to perform hybrid land surface modeling that seamlessly couples process-based components with deep neural networks

Jiang, Peishi↗

DOE OSTI2021

Coupled Air Quality and Boundary-Layer Meteorology in Western U.S. Basins during Winter: Design and Rationale for a Comprehensive Study

The wintertime episodes of high aerosol concentrations occur frequently in urban and agricultural basins and valleys worldwide. These episodes often arise following development of persistent cold-air pools (PCAPs) that limit mixing and modify chemistry. While field campaigns targeting either basin meteorology or wintertime pollution chemistry have been conducted, coupling between interconnected chemical and meteorological processes remains an insufficiently studied research area. Gaps in understanding the coupled chemical–meteorological interactions that drive high-pollution events make identification of the most effective air-basin specific emission control strategies challenging. To address this, a September 2019 workshop occurred with the goal of planning a future research campaign to investigate air quality in western U.S. basins. Approximately 120 people participated, representing 50 institutions and five countries. Workshop participants outlined the rationale and design for a comprehensive wintertime study that would couple atmospheric chemistry and boundary layer and complex-terrain meteorology within western U.S. basins. Participants concluded the study should focus on two regions with contrasting aerosol chemistry: three populated valleys within Utah (Salt Lake, Utah, and Cache Valleys) and the San Joaquin Valley in California. This paper describes the scientific rationale for a campaign that will acquire chemical and meteorological datasets using airborne platforms with extensive range, coupled to surface-based measurements focusing on sampling within the near-surface boundary layer, and transport and mixing processes within this layer, with high vertical resolution at a number of representative sites. No prior wintertime basin-focused campaign has provided the breadth of observations necessary to characterize the meteorological–chemical linkages outlined here, nor to validate complex processes within coupled atmosphere–chemistry models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Guide to CFD-Chemical Model for Spent Fuel Storage

This outlines the steps that were used to create the CFD model in Star-CCM+ to simulate the 50 year thermal history of ATR fuel stored in DOE sealed canisters. Then this goes through the steps to set up the processing the model results for the one-way coupled Cantera chemical model. The next part describes the process for setting up the 50-year Cantera model in Python. The goal of this is to document the procedure for quality assurance, as well as in the event another person will need to run the process to generate additional results.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1987

Hollow cathode-based plasma contactor experiments for electrodynamic tether

The role plasma contactors play in effective electrodynamic tether operation is discussed. Hollow cathodes and hollow cathode-based plasma sources have been identified as leading candidates for the electrodynamic tether plasma contactor. Present experimental efforts to evaluate the suitability of these devices as plasma contactors are reviewed. This research includes the definition of preliminary plasma contactor designs, and the characterization of their operation as electron collectors from a simulated space plasma. The discovery of an 'ignited mode' regime of high contactor efficiency and low impedance is discussed, as well as is the application of recent models of the plasma coupling process to contactor operation. Results indicate that ampere-level electron currents can be exchanged between hollow cathode-based plasma contactors and a dilute plasma in this regime. A discussion of design considerations for plasma contactors is given which includes expressions defining the total mass flow rate and power requirements of plasma contactors operating in both the cathodic and anodic regimes, and correlation of this to the tether current. Finally, future ground and spaceflight experiments are proposed to resolve critical issues of plasma contactor operation.

Patterson, Michael J.↗

NASA NTRS2018

Historical Perspective on Fast Coupled Loads Analysis Methods

Spacecraft structural designs are typically verified through a coupled loads analysis (CLA) process, which couples the spacecraft model with the launch vehicle (LV) model to predict low-frequency quasi-static and dynamic responses. The CLA calculations are typically the responsibility of the LV organization, but the spacecraft organization has a vested interest in being able to calculate approximate CLA results during the design of the spacecraft. Because of this, there has long been interest in a method that would allow a spacecraft organization to perform a CLA without access to the full set of LV models and forcing functions. One such method is the Norton-Thevenin Receptance Coupling (NTRC) approach, which is specifically designed to accurately transform LV free accelerations (no payload) into coupled system accelerations (LV plus payload). The purpose of this report is to provide historical context for the NTRC method and compare it with methods that have been used in the past. In particular, it is compared to a frequency-domain substitution method that had been used for a long period of time at the Jet Propulsion Laboratory, and a component-mode-based equivalent to that method.

Blelloch, Paul A.↗

NASA NTRS2007

A Coupled GCM-Cloud Resolving Modeling System, and a Regional Scale Model to Study Precipitation Processes

Recent GEWEX Cloud System Study (GCSS) model comparison projects have indicated that cloud-resolving models (CRMs) agree with observations better than traditional single-column models in simulating various types of clouds and cloud systems from different geographic locations. Current and future NASA satellite programs can provide cloud, precipitation, aerosol and other data at very fine spatial and temporal scales. It requires a coupled global circulation model (GCM) and cloud-scale model (termed a superparameterization or multi-scale modeling framework, MMF) to use these satellite data to improve the understanding of the physical processes that are responsible for the variation in global and regional climate and hydrological systems. The use of a GCM will enable global coverage, and the use of a CRM will allow for better and more sophisticated physical parameterization. NASA satellite and field campaign cloud related datasets can provide initial conditions as well as validation for both the MMF and CRMs. The Goddard MMF is based on the 2D Goddard Cumulus Ensemble (GCE) model and the Goddard finite volume general circulation model (fvGCM), and it has started production runs with two years results (1998 and 1999). Also, at Goddard, we have implemented several Goddard microphysical schemes (2ICE, several 31CE), Goddard radiation (including explicitly calculated cloud optical properties), and Goddard Land Information (LIS, that includes the CLM and NOAH land surface models) into a next generatio11 regional scale model, WRF. In this talk, I will present: (1) A brief review on GCE model and its applications on precipitation processes (microphysical and land processes), (2) The Goddard MMF and the major difference between two existing MMFs (CSU MMF and Goddard MMF), and preliminary results (the comparison with traditional GCMs), and (3) A discussion on the Goddard WRF version (its developments and applications).

Tao, Wei-Kuo↗

NASA NTRS2006

A Coupled GCM-Cloud Resolving Modeling System, and A Regional Scale Model to Study Precipitation Processes

Recent GEWEX Cloud System Study (GCSS) model comparison projects have indicated that cloud-resolving models (CRMs) agree with observations better than traditional single-column models in simulating various types of clouds and cloud systems from different geographic locations. Current and future NASA satellite programs can provide cloud, precipitation, aerosol and other data at very fine spatial and temporal scales. It requires a coupled global circulation model (GCM) and cloud-scale model (termed a super-parameterization or multi-scale modeling framework, MMF) to use these satellite data to improve the understanding of the physical processes that are responsible for the variation in global and regional climate and hydrological systems. The use of a GCM will enable global coverage, and the use of a CRM will allow for better and more sophisticated physical parameterization. NASA satellite and field campaign cloud related datasets can provide initial conditions as well as validation for both the MMF and CRMs. The Goddard MMF is based on the 2D Goddard Cumulus Ensemble (GCE) model and the Goddard finite volume general circulation model (fvGCM), and it has started production runs with two years results (1998 and 1999). Also, at Goddard, we have implemented several Goddard microphysical schemes (21CE, several 31CE), Goddard radiation (including explicitly calculated cloud optical properties), and Goddard Land Information (LIS, that includes the CLM and NOAH land surface models) into a next generation regional scale model, WRF. In this talk, I will present: (1) A brief review on GCE model and its applications on precipitation processes (microphysical and land processes), (2) The Goddard MMF and the major difference between two existing MMFs (CSU MMF and Goddard MMF), and preliminary results (the comparison with traditional GCMs), and (3) A discussion on the Goddard WRF version (its developments and applications).

Tao, Wei-Kuo↗

NASA NTRS2006

A Coupled GCM-Cloud Resolving Modeling System, and a Regional Scale Model to Study Precipitation Processes

Recent GEWEX Cloud System Study (GCSS) model comparison projects have indicated that cloud-resolving models (CRMs) agree with observations better than traditional single-column models in simulating various types of clouds and cloud systems from different geographic locations. Current and future NASA satellite programs can provide cloud, precipitation, aerosol and other data at very fine spatial and temporal scales. It requires a coupled global circulation model (GCM) and cloud-scale model (termed a super-parameterization or multi-scale modeling framework, MMF) to use these satellite data to improve the understanding of the physical processes that are responsible for the variation in global and regional climate and hydrological systems. The use of a GCM will enable global coverage, and the use of a CRM will allow for better and more sophisticated physical parameterization. NASA satellite and field campaign cloud related datasets can provide initial conditions as well as validation for both the MMF and CFWs. The Goddard MMF is based on the 2D Goddard Cumulus Ensemble (GCE) model and the Goddard finite volume general circulation model (fvGCM), and it has started production runs with two years results (1 998 and 1999). In this talk, I will present: (1) A brief review on GCE model and its applications on precipitation processes (microphysical and land processes), (2) The Goddard MMF and the major difference between two existing MMFs (CSU MMF and Goddard MMF), and preliminary results (the comparison with traditional GCMs), and (3) A discussion on the Goddard WRF version (its developments and applications).

Tao, Wei-Kuo↗

NASA NTRS2006

A Coupled GCM-Cloud Resolving Modeling System, and A Regional Scale Model to Study Precipitation Processes

Tao, Wei-Kuo↗

DOE OSTI2024

Numerical coupling of aerosol emissions, dry removal, and turbulent mixing in the E3SM Atmosphere Model version 1 (EAMv1) – Part 2: A semi-discrete error analysis framework for assessing coupling schemes

Abstract. Part 1 (Wan et al., 2024) of this study discusses the motivation and empirical evaluation of a revision to the aerosol-related numerical process coupling in the atmosphere component of the Energy Exascale Earth System Model version 1 (EAMv1) to address the previously reported issue of strong sensitivity of the simulated dust aerosol lifetime and dry removal rate to the model's vertical resolution. This paper complements that empirical justification of the revised scheme with a mathematical justification leveraging a semi-discrete analysis framework for assessing the splitting error of process coupling methods. The framework distinguishes the error due to numerical splitting from the error due to the time integration method(s) used for each individual process. Such a distinction results in a framework that provides an intuitive understanding of the causes of the splitting error. The application of this framework to the dust life cycle in EAMv1 confirms (i) that the original EAMv1 scheme artificially strengthens the effect of dry removal processes and (ii) that the revised splitting reduces that artificial strengthening. While the error analysis framework is presented in the context of the dust life cycle in EAMv1, the framework can be broadly leveraged to evaluate process coupling schemes, both in other physical problems and for any number of processes. This framework will be particularly powerful when the various process implementations support a variety of time integration approaches. Whereas traditional local truncation error approaches require separate consideration of each combination of time integration methods, this framework enables evaluation of coupling schemes independent of particular time integration approaches for each process while still allowing for the incorporation of these specific time integration errors if so desired. The framework also explains how the splitting error terms result from (i) the integration of individual processes in isolation from other processes and (ii) the choices of input state and time step size for the isolated integration of processes. Such a perspective has the potential for the rapid development of alternative coupling approaches that utilize knowledge both about the desired accuracy and about the computational costs of individual processes.

58 GEOSCIENCES↗

DOE OSTI2021

Numerical study of the chemo-mechanical behavior of FEBEX bentonite in nuclear waste disposal based on the Barcelona expansive model

Experimental studies show that compacted bentonite used as a backfill material for nuclear waste repository experiences strong coupling between chemical and mechanical processes. Here, we use a dual-structure expansive soil model, referred to as the Barcelona Expansive Model (BExM), to predict the behavior of bentonite buffer in subsurface emplacement tunnels for high-level radioactive waste. After emplacement, the bentonite is subjected to complex and coupled Thermal-Hydraulic-Mechanical-Chemical (THMC) processes. The BExM constitutive model is implemented in a multi-phase reactive transport and geomechanics simulator, TOUGHREACT-FLAC3D, and the model is verified with one benchmark test on FEBEX bentonite. We utilize a one-way Chemo-Mechanical (C-M) coupling approach, in which chemical changes affect the mechanical behavior of bentonite through the BExM linked with the evolution of mass fraction of smectite, exchangeable cation concentration, and ionic strength via osmotic suction. The parameters of the new coupled model for FEBEX bentonite are calibrated against a series of laboratory experiments with various salinity solutions. Finally, coupled THMC modeling is conducted for a generic argillite repository with bentonite buffer under high temperature, focusing on the long-term chemical change and its effect on the mechanical process.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗