Results for “Compositional simulation” — Page 6

DOE OSTI2017

Large-Eddy Simulation of Shallow Cumulus over Land: A Composite Case Based on ARM Long-Term Observations at Its Southern Great Plains Site

Based on long-term observations by the Atmospheric Radiation Measurement program at its Southern Great Plains site, a new composite case of continental shallow cumulus (ShCu) convection is constructed for large-eddy simulations (LES) and single-column models. The case represents a typical daytime nonprecipitating ShCu whose formation and dissipation are driven by the local atmospheric conditions and land surface forcing and are not influenced by synoptic weather events. The case includes early morning initial profiles of temperature and moisture with a residual layer; diurnally varying sensible and latent heat fluxes, which represent a domain average over different land surface types; simplified large-scale horizontal advective tendencies and subsidence; and horizontal winds with prevailing direction and average speed. Observed composite cloud statistics are provided for model evaluation. The observed diurnal cycle is well reproduced by LES; however, the cloud amount, liquid water path, and shortwave radiative effect are generally underestimated. LES are compared between simulations with an all-or-nothing bulk microphysics and a spectral bin microphysics. The latter shows improved agreement with observations in the total cloud cover and the amount of clouds with depths greater than 300 m. When compared with radar retrievals of in-cloud air motion, LES produce comparable downdraft vertical velocities, but a larger updraft area, velocity, and updraft mass flux. Both observations and LES show a significantly larger in-cloud downdraft fraction and downdraft mass flux than marine ShCu.

58 GEOSCIENCES↗

DOE OSTI2021

Economic perspective of ethanol and biodiesel coproduction from industrial hemp

Herein, the economics of producing biofuels from an industrial hemp (Cannabis sativa) genotype e 19m96136 was investigated. A lignocellulosic biofuel plant, hourly consuming 85 metric tons of hemp biomass was modeled in SuperPro Designer®. The integrated bioenergy plant produced hemp biodiesel and bioethanol from lipids and carbohydrates, respectively. The structural composition of the industrial hemp plant was analyzed in a previous study. The data obtained was used to simulate feedstock composition in SuperPro Designer®. The simulation results indicated that Hemp containing 2% lipids can yield up to 3.95 million gallons of biodiesel annually. On improving biomass lipid content to 5 and 10%, biodiesel production increased to 9.88 and 19.91 million gallons, respectively. The breakeven unit production cost of hemp biodiesel with 2, 5, and 10% lipid containing hemp was $18.49, $7.87, and $4.13/gallon, respectively. The biodiesel unit production cost when utilizing 10% lipid-containing hemp was comparable to soybean biodiesel at $4.13/ gallon. Furthermore, sensitivity analysis revealed the possibility of a 7.80% reduction in unit production cost upon a 10% reduction in hemp feedstock cost. Furthermore, industrial hemp was capable of pro- ducing between 307.80 and 325.82 gallons of total biofuels per hectare of agricultural land than soybean.

09 BIOMASS FUELS↗

DOE OSTI2021

Data from Economic Perspective of Ethanol and Biodiesel Coproduction from Industrial Hemp

In this study, the economics of producing biofuels from an industrial hemp (Cannabis sativa) genotype – 19m96136 was investigated. A lignocellulosic biofuel plant, hourly consuming 85 metric tons of hemp biomass was modeled in SuperPro Designer®. The integrated bioenergy plant produced hemp biodiesel and bioethanol from lipids and carbohydrates, respectively. The structural composition of the industrial hemp plant was analyzed in a previous study. The data obtained was used to simulate feedstock composition in SuperPro Designer®. The simulation results indicated that Hemp containing 2% lipids can yield up to 3.95 million gallons of biodiesel annually. On improving biomass lipid content to 5 and 10%, biodiesel production increased to 9.88 and 19.91 million gallons, respectively. The breakeven unit production cost of hemp biodiesel with 2, 5, and 10% lipid containing hemp was $18.49, $7.87, and $4.13/gallon, respectively. The biodiesel unit production cost when utilizing 10% lipid-containing hemp was comparable to soybean biodiesel at $4.13/gallon. Furthermore, sensitivity analysis revealed the possibility of a 7.80% reduction in unit production cost upon a 10% reduction in hemp feedstock cost. Furthermore, industrial hemp was capable of producing between 307.80 and 325.82 gallons of total biofuels per hectare of agricultural land than soybean.

Conversion↗

DOE OSTI2016

WE-FG-207B-06: Plaque Composition Measurement with Dual Energy Computed Tomography

Purpose: To investigate the feasibility of characterizing arterial plaque composition in terms of water, lipid and protein or calcium using dual energy computed tomography. Characterization of plaque composition can potentially help distinguish vulnerable from stable plaques. Methods: Simulations studies were performed by the CT simulator based on ASTRA tomography toolbox. The beam energy for dual energy images was selected to be 80 kVp and 135 kVp. The radiation dose and energy spectrum for the CT simulator were carefully calibrated with respect to a 320-slice CT scanner. A digital chest phantom was constructed using Matlab for calibration and plaque measurement. Pure water, lipid, protein or calcium was used for calibration and a mixture of different volume percentages of these materials were used for validation purposes. Non-calcified plaque was simulated using water, lipid and protein with volumetric percentage range of 35%∼65%, 5%∼60% and 5%∼40%, respectively. Calcified plaque was simulated using water, lipid and calcium with volumetric percentage range of 50%∼80%, 8%∼45% and 3%∼13%, respectively. We employed iterative sinogram processing (ISP) to reduce the beam hardening effect in the simulation to improve the decomposition results. Results: The simulated known composition and dual energy decomposition results were in good agreement. Water, lipid and protein (calcium) mixtures were decomposed into water, lipid and protein (calcium) contents. The RMS errors of volumetric percentage for the water, lipid and protein (non-calcified plaque) decomposition, as compared to known values, were estimated to be approximately 5.74%, 2.54%, and 0.95% respectively. The RMS errors of volumetric percentage for the water, lipid and Calcium (calcified plaque) decomposition, as compared to known values, were estimated to be approximately 7.4%, 8.64%, and 0.08% respectively. Conclusion: The results of this study suggest that the dual energy decomposition can potentially be used to quantify the water, lipid, and protein or calcium composition of a plaque with relatively good accuracy. Grant funding from Toshiba Medical Systems and Philips Medical Systems.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Laponite-Incorporated UiO-66-NH2-Polyethylene Oxide Composite Membranes for Protection against Chemical Warfare Agent Simulants

A strategy is developed to enhance the barrier protection of polyethylene oxide (PEO)-metal–organic framework (MOF) composite films against chemical warfare agent simulants. To achieve enhanced protection, an impermeable high-aspect-ratio filler in the form of Laponite RD (LRD) clay platelets was incorporated into a composite PEO film containing MOF UiO-66-NH 2 . The inclusion of the platelets aids in mitigating permeation of inert hydrocarbons (octane) and toxic chemicals (2-chloroethyl ethyl sulfide, 2-CEES) of dimensions/chemistry similar to prominent vesicant threats while still maintaining high water vapor transport rates (WVTR). By utilizing small-angle neutron scattering, small-angle X-ray scattering, and wide-angle X-ray scattering, the LRD platelet alignment of the films was determined, and the structure of the films was correlated with performance as a barrier material. Performance of the membranes against toxic chemical threats was assessed using permeation testing of octane and 2-CEES, a common simulant for the vesicant mustard gas, and breathability of the membranes was assessed using WVTR measurements. To assess their robustness, chemical exposure (in situ diffuse reflectance infrared Fourier transform spectroscopy) and mechanical (tensile strength) measurements were also performed. It was demonstrated that the barrier performance of the film upon inclusion of the LRD platelets exceeds that of other MOF-polymer composites found in the literature and that this approach establishes a new path for improving permselective materials for chemical protection applications.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Mass transfer model liquid phase catalytic exchange column simulation applicable to any column composition profile

Liquid Phase Catalytic Exchange (LPCE) is a key technology used in water detritiation systems. Rigorous simulation of LPCE is complicated when a column may have both hydrogen and deuterium present in significant concentrations in different sections of the column. This paper presents a general mass transfer model for a homogenous packed bed LPCE column as a set of differential equations describing composition change, and equilibrium equations to define the mass transfer driving force within the column. The model is used to show the effect of deuterium buildup in the bottom of an LPCE column from non-negligible D atom fraction in the bottom feed gas to the column. These types of calculations are important in the design of CECE (Combined Electrolysis and Catalytic Exchange) water detritiation systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

A novel crystallization kinetics model of transcrystalline used for crystallization behavior simulation of short carbon fiber‐reinforced polymer composites

A combined model is presented to simulate the crystallization behavior of short carbon fiber‐reinforced polymer (SCFRP) composites in this work. The combined model accounts for two morphologies in SCFRP: transcrystalline and spherulite. Transcrystalline is affected by complicated processing conditions and fibers and significantly affects the performance of composites. The quantitative modeling of crystallization kinetics of transcrystalline is thus important in predicting the mechanical properties of the composites. Therefore, this work proposes a novel analytical crystallization kinetics model of transcrystalline for SCFRP. In the combined model, the crystallization kinetics of spherulites is calculated using a classic Kolmogorov model. The combined model for SCFRP is first validated using a pixel coloring method in a two‐dimensional (2D) simulation experiment and is then compared with the results of a differential scanning calorimeter (DSC) experiment. The results of the model and experiments (using pixel coloring method and DSC) were found to be in agreement, which proves the rationality of the combined model. The modeling results also show that transcrystalline can accelerate the crystallization rate of composites, and the acceleration effect is more remarkable at high temperature. The proposed crystallization kinetics model has good potential for modelling the crystallization behavior of SCFRP under complex processing conditions. POLYM. ENG. SCI., 59:854–862, 2019. © 2018 Society of Plastics Engineers

Fang, Haidong↗

DOE OSTI2016

Conductivity degradation of polyvinylidene fluoride composite binder during cycling: Measurements and simulations for lithium-ion batteries

The polymer-composite binder used in lithium-ion battery electrodes must both hold the electrodes together and augment their electrical conductivity while subjected to mechanical stresses caused by active material volume changes due to lithiation and delithiation. We have discovered that cyclic mechanical stresses cause significant degradation in the binder electrical conductivity. After just 160 mechanical cycles, the conductivity of polyvinylidene fluoride (PVDF):carbon black binder dropped between 45–75%. This degradation in binder conductivity has been shown to be quite general, occurring over a range of carbon black concentrations, with and without absorbed electrolyte solvent and for different polymer manufacturers. Mechanical cycling of lithium cobalt oxide (LiCoO2) cathodes caused a similar degradation, reducing the effective electrical conductivity by 30–40%. Mesoscale simulations on a reconstructed experimental cathode geometry predicted the binder conductivity degradation will have a proportional impact on cathode electrical conductivity, in qualitative agreement with the experimental measurements. Lastly, ohmic resistance measurements were made on complete batteries. Direct comparisons between electrochemical cycling and mechanical cycling show consistent trends in the conductivity decline. This evidence supports a new mechanism for performance decline of rechargeable lithium-ion batteries during operation – electrochemically-induced mechanical stresses that degrade binder conductivity, increasing the internal resistance of the battery with cycling.

25 ENERGY STORAGE↗

DOE OSTI2019

Glass structure and crystallization in boro-alumino-silicate glasses containing rare earth and transition metal cations: a US-UK collaborative program

Nuclear wastes generated from reprocessing of used nuclear fuel tend to contain a large fraction of rare earth (RE, e.g., Nd3+), transition (TM, e.g., Mo6+, Zr4+), alkali (A, e.g., Cs+), and alkaline earth cations (AE, e.g., Ba2+, Sr2+). Various strategies have been considered for immobilizing such waste streams, varying from nominally crystal-free glass to glass-ceramic to multi-phase ceramic waste forms. For glass and glass-ceramic waste forms, the added glass-forming system is generally alkali-alkaline earth-aluminoborosilicate (i.e., Na-Ca-Al-B-Si oxide). In a US-UK collaborative project, summarized here, we investigated the glass structure and crystallization dependence on compositional changes in simulated nuclear waste glasses and glass-ceramics. Compositions ranged in complexity from five – to – eight oxides. Specifically, the roles of Mo and rare earths are investigated, since a proposed glass-ceramic waste form contains crystalline phases such as powellite [(AE,A,RE)MoO4] and oxyapatite [(RE,AE,A)10Si6O26], and the precipitation of molybdenum phases is known to be affected by the rare earth concentration in the glass. Additionally, the effects of other chemical additions have been systematically investigated, including Zr, Ru, P, and Ti. A series of studies were also undertaken to ascertain the effect of the RE size on glass structure and on partitioning to crystal phases, investigating similarities and differences in glasses containing single RE oxides of Sc, Y, La, Ce, Nd, Sm, Er, Yb, or Lu. Finally, the effect of charge compensation was investigated by considering not only the commonly assessed peralkaline glass but also metaluminous and peraluminous compositions. Glass structure and crystallization studies were conducted by spectroscopic methods (i.e., Raman, X-ray absorption, nuclear magnetic resonance (NMR), optical absorption, photoluminescence, photoluminescence excitation, X-ray photoelectron spectroscopy), microscopy (i.e., scanning electron microscopy, transmission electron microscopy, electron probe microanalysis), scattering (i.e., X-ray and neutron diffraction, small angle measurements), and physical characterization (i.e., differential thermal analysis, liquidus, viscosity, density). This paper will give an overview of the research program and some example unpublished results on glass-ceramic crystallization kinetics, microstructure, and Raman spectra, as well as some examples of the effects of rare earths on the absorption, luminescence, and NMR spectra of starting glasses. The formal collaboration described here has resulted in the generation of a large number of results, some of which are still in the process of being published as separate studies.

McCloy, John S.↗

DOE OSTI2018

Experiment and simulation study on unidirectional carbon fiber composite component under dynamic 3 point bending loading

In current work, unidirectional (UD) carbon fiber composite hatsection component with two different layups are studied under dynamic 3 point bending loading. The experiments are performed at various impact velocities, and the effects of impactor velocity and layup on acceleration histories are compared. A macro model is established with LS-Dyna for more detailed study. The simulation results show that the delamination plays an important role during dynamic 3 point bending test. Based on the analysis with high speed camera, the sidewall of hatsection shows significant buckling rather than failure. Without considering the delamination, current material model cannot capture the post failure phenomenon correctly. The sidewall delamination is modeled by assumption of larger failure strain together with slim parameters, and the simulation results of different impact velocities and layups match the experimental results reasonable well.

Dynamic 3 point bending, UD CFRP composite, simula↗

DOE OSTI2026

Hydrogeological assessment of CO2 containment assurance and wellbore integrity at a Gulf Coast storage site

Abstract A large-scale carbon capture and storage (CCS) initiative on the Texas Gulf Coast serves as a premier demonstration of the U.S. Department of Energy’s CarbonSAFE program. Targeting deep saline formations, specifically Oligo-Miocene deltaic sequences, the project aims to establish technical and commercial viability for geologic CO2 storage within a major industrial corridor. This study provides a rigorous hydrogeological assessment to support Class VI permitting by quantifying the high degree of containment security. Utilizing a compositional reservoir simulator, we developed a suite of 27 distinct simulation cases to evaluate vertical plume dynamics near both planned injection wells and proximal legacy infrastructure. To ensure numerical accuracy near wellbores, we implemented a refined mesh strategy, determining that a 5.6 ft × 5.6 ft grid refinement offered the optimal balance between computational efficiency and descriptive precision. The modeling framework utilized a systematic sensitivity-based approach to evaluate the mechanical redundancy of the subsurface system by performing a bounding analysis of wellbore interfaces against hypothetical high-permeability microannuli. By systematically isolating competing physical drivers, including permeability, porosity, gas hysteresis, thermal gradients, salinity, and solubility trapping (quantified via Henry’s law with dynamically adjusted coefficients), this work moves beyond binary assessments to establish a nuanced hierarchy of containment factors. The results confirm that primary trapping mechanisms (e.g., gas hysteresis and solubility), combined with the site's unique geomechanical stratigraphy, significantly restrict vertical mobility and reinforce the robust containment security of the reservoir. Baseline results demonstrate substantial vertical separation between the CO2 plume and the upper confining system, ensuring robust containment. Sensitivity analysis reveals that even under highly conservative bounding scenarios—assuming theoretical 10-Darcy pathways at specific wellbore locations—the 2,900-ft thick multi-layered confining zone remains a reliable barrier. In these hypothetical upper-bound cases, peak upward fluxes of CO2 and saltwater after 15 years of injection remain localized and dissipate rapidly within the lower sections of the confining interval, leaving the integrity of the seal uncompromised. Furthermore, the study identifies that while localized wellbore pathways define theoretical upper bounds of vertical migration, the Area of Review (AoR) is primarily sensitive to regional thermal gradients and hysteresis, which can influence the AoR by over 3,000 acres in pessimistic configurations. Also, primary trapping mechanisms, specifically gas hysteresis and solubility, work in tandem with the Gulf Coast’s unique geomechanical stratigraphy to significantly restrict vertical mobility. Ductile, smectite-rich mudstones facilitate natural borehole convergence and the self-healing of potential conduits, creating a natural geomechanical bridge that effectively mitigates migration potential at both current injection points and legacy-well locations. This comprehensive modeling effort demonstrates that the integration of high-resolution wellbore simulations and regional geomechanical observations confirms the long-term storage security of the studied site, providing a physics-based foundation for industrial-scale CCS deployments. This modeling framework establishes a baseline for future research into coupled geomechanical effects, such as time-dependent borehole convergence, to further refine long-term containment projections. Acknowledgements We thank the Gulf Coast Carbon Center (GCCC) at the Bureau of Economic Geology for foundational research support. We appreciate Alex Bump for technical guidance and David Hoffman for model mesh generation. This work used TACC’s Frontera cluster for simulations and CMG Ltd. software licenses provided to UT-Austin. This material is based upon work supported by the Department of Energy under Award Number DE-FE0032338. Disclaimer This material is based upon work supported by the U.S. Department of Energy’s Fossil Energy and Carbon Management Office under the CarbonSAFE program, award Number DE-FE0032338. The views expressed herein do not necessarily represent the views of the U.S. Department of Energy or the United States Government.

58 GEOSCIENCES↗

DOE OSTI2026

Hydrogeological assessment of CO2 containment assurance and wellbore integrity at a Gulf Coast storage site

Abstract A large-scale carbon capture and storage (CCS) initiative on the Texas Gulf Coast serves as a premier demonstration of the U.S. Department of Energy’s CarbonSAFE program. Targeting deep saline formations, specifically Oligo-Miocene deltaic sequences, the project aims to establish technical and commercial viability for geologic CO2 storage within a major industrial corridor. This study provides a rigorous hydrogeological assessment to support Class VI permitting by quantifying the high degree of containment security. Utilizing a compositional reservoir simulator, we developed a suite of 27 distinct simulation cases to evaluate vertical plume dynamics near both planned injection wells and proximal legacy infrastructure. To ensure numerical accuracy near wellbores, we implemented a refined mesh strategy, determining that a 5.6 ft × 5.6 ft grid refinement offered the optimal balance between computational efficiency and descriptive precision. The modeling framework utilized a systematic sensitivity-based approach to evaluate the mechanical redundancy of the subsurface system by performing a bounding analysis of wellbore interfaces against hypothetical high-permeability microannuli. By systematically isolating competing physical drivers, including permeability, porosity, gas hysteresis, thermal gradients, salinity, and solubility trapping (quantified via Henry’s law with dynamically adjusted coefficients), this work moves beyond binary assessments to establish a nuanced hierarchy of containment factors. The results confirm that primary trapping mechanisms (e.g., gas hysteresis and solubility), combined with the site's unique geomechanical stratigraphy, significantly restrict vertical mobility and reinforce the robust containment security of the reservoir. Baseline results demonstrate substantial vertical separation between the CO2 plume and the upper confining system, ensuring robust containment. Sensitivity analysis reveals that even under highly conservative bounding scenarios—assuming theoretical 10-Darcy pathways at specific wellbore locations—the 2,900-ft thick multi-layered confining zone remains a reliable barrier. In these hypothetical upper-bound cases, peak upward fluxes of CO2 and saltwater after 15 years of injection remain localized and dissipate rapidly within the lower sections of the confining interval, leaving the integrity of the seal uncompromised. Furthermore, the study identifies that while localized wellbore pathways define theoretical upper bounds of vertical migration, the Area of Review (AoR) is primarily sensitive to regional thermal gradients and hysteresis, which can influence the AoR by over 3,000 acres in pessimistic configurations. Also, primary trapping mechanisms, specifically gas hysteresis and solubility, work in tandem with the Gulf Coast’s unique geomechanical stratigraphy to significantly restrict vertical mobility. Ductile, smectite-rich mudstones facilitate natural borehole convergence and the self-healing of potential conduits, creating a natural geomechanical bridge that effectively mitigates migration potential at both current injection points and legacy-well locations. This comprehensive modeling effort demonstrates that the integration of high-resolution wellbore simulations and regional geomechanical observations confirms the long-term storage security of the studied site, providing a physics-based foundation for industrial-scale CCS deployments. This modeling framework establishes a baseline for future research into coupled geomechanical effects, such as time-dependent borehole convergence, to further refine long-term containment projections. Acknowledgements We thank the Gulf Coast Carbon Center (GCCC) at the Bureau of Economic Geology for foundational research support. We appreciate Alex Bump for technical guidance and David Hoffman for model mesh generation. This work used TACC’s Frontera cluster for simulations and CMG Ltd. software licenses provided to UT-Austin. This material is based upon work supported by the Department of Energy under Award Number DE-FE0032338. Disclaimer This material is based upon work supported by the U.S. Department of Energy’s Fossil Energy and Carbon Management Office under the CarbonSAFE program, award Number DE-FE0032338. The views expressed herein do not necessarily represent the views of the U.S. Department of Energy or the United States Government.

58 GEOSCIENCES↗

DOE OSTI2024

Integrating NDVI-Based Within-Wetland Vegetation Classification in a Land Surface Model Improves Methane Emission Estimations

Earth system models (ESMs) are a common tool for estimating local and global greenhouse gas emissions under current and projected future conditions. Efforts are underway to expand the representation of wetlands in the Energy Exascale Earth System Model (E3SM) Land Model (ELM) by resolving the simultaneous contributions to greenhouse gas fluxes from multiple, different, sub-grid-scale patch-types, representing different eco-hydrological patches within a wetland. However, for this effort to be effective, it should be coupled with the detection and mapping of within-wetland eco-hydrological patches in real-world wetlands, providing models with corresponding information about vegetation cover. In this short communication, we describe the application of a recently developed NDVI-based method for within-wetland vegetation classification on a coastal wetland in Louisiana and the use of the resulting yearly vegetation cover as input for ELM simulations. Processed Harmonized Landsat and Sentinel-2 (HLS) datasets were used to drive the sub-grid composition of simulated wetland vegetation each year, thus tracking the spatial heterogeneity of wetlands at sufficient spatial and temporal resolutions and providing necessary input for improving the estimation of methane emissions from wetlands. Our results show that including NDVI-based classification in an ELM reduced the uncertainty in predicted methane flux by decreasing the model’s RMSE when compared to Eddy Covariance measurements, while a minimal bias was introduced due to the resampling technique involved in processing HLS data. Our study shows promising results in integrating the remote sensing-based classification of within-wetland vegetation cover into earth system models, while improving their performances toward more accurate predictions of important greenhouse gas emissions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Predictive Contaminant Transport Simulation with P2R Model for the Composite Analysis Limited Source Sensitivity Case.

The Plateau to River (P2R) is a groundwater flow and contaminant fate and transport (F&T) simulation model used to support remedial activities conducted by the Central Plateau Cleanup Company at the Hanford Site in Washington State. Figure 1 illustrates the P2R Model extents, discretization, and boundary conditions. The P2R Model is utilized in the Composite Analysis (CA) for the Hanford Site as the computational engine for computing F&T predictions as described in CP-60406, Hanford Site Composite Analysis Technical Approach Description: Groundwater. The model simulates contaminants of concern within the saturated zone of the uppermost aquifer beneath the Central Plateau and downgradient to the Columbia River. CP-57037, Model Package Report for the Plateau to River Model Version 8.3 documents the current version of the P2R Model including a description of the conceptual site model, model development and calibration, and limitations to the model application. Simulations conducted to support the dose calculations required by the CA are documented in ECF-HANFORD-19-0119, Predictive Flow Simulation with the P2R Model for the Composite Analysis Base Case and ECF-HANFORD-19-0120, Contaminant Transport Simulation with the P2R Model for the Composite Analysis Base Case.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2016

Hydrogen sulfide at high pressure: Change in stoichiometry

Hydrogen sulfide (H 2 S) was studied by x-ray synchrotron diffraction and Raman spectroscopy up to 150 GPa at 180–295 K and by quantum-mechanical variable-composition evolutionary simulations. The experiments show that H 2 S becomes unstable with respect to formation of compounds with different structure and composition, including Cccm and a body-centered cubic like (R3m or Im – 3m) H 3 S, the latter one predicted previously to show a record-high superconducting transition temperature, a T c of 203 K. Furthermore, these experiments provide experimental ground for understanding of this record-high T c . The experimental results are supported by theoretical structure searches that suggest the stability of H 3 S, H 4 S 3 , H 5 S 8 , H 3 S 5 , and HS 2 compounds that have not been reported previously at elevated pressures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Effects of thermophoresis on high-pressure binary-species boundary layers with uniform and non-uniform compositions

Direct numerical simulations of high-pressure binary-species temporal boundary layers are performed to investigate the flow physics for three situations: (1) uniform and equal composition, (2) uniform but unequal compositions and (3) non-uniform composition. Both colder- and hotter-wall situations compared with the free stream are simulated. The working fluid is a nitrogen/methane mixture. The analysis is performed at a case-specific self-similar state. Even when the initial composition is uniform, the methane mean mass fraction decreases near the colder wall, whereas it increases near the hotter wall and the mass fraction fluctuates in the entire boundary layer. Analysis of the species-mass diffusion balance and flow structures reveal that both mass-fraction variation and fluctuations are induced by the Soret effect. When the initial composition is non-uniform and the wall is colder, the methane mean mass fraction monotonically increases from the wall akin to its initial profile. However, when the wall is hotter the mean mass fraction decreases near the wall in contrast to its initial profile, a fact traced through the species-mass diffusion balance to the Soret effect being large and enriching methane near the wall. In contrast, the direction of the Soret flux is opposite for the colder wall, thus keeping the methane concentration small. Although the initial magnitude of the difference between the wall and free-stream temperature is the same in all cases, the situation is not symmetric between colder- and hotter-wall cases; the flow structure exhibits much smaller scales when the wall is hotter than when the wall is colder.

Mechanics↗

DOE OSTI2017

Offshore Storage Resource Assessment - Final Scientific/Technical Report

The DOE developed volumetric equation for estimating Prospective Resources (CO 2 storage) in oil and gas reservoirs was utilized on each depleted field in the Federal GOM. This required assessment of the in-situ hydrocarbon fluid volumes for the fields under evaluation in order to apply the DOE equation. This project utilized public data from the U.S. Department of the Interior, Bureau of Ocean Energy Management (BOEM) Reserves database and from a well reputed, large database (250,000+ wells) of GOM well and production data marketed by IHS, Inc. IHS interpreted structure map files were also accessed for a limited number of fields. The databases were used along with geological and petrophysical software to identify depleted oil and gas fields in the Federal GOM region. BOEM arranged for access by the project team to proprietary reservoir level maps under an NDA. Review of the BOEM’s Reserves database as of December 31, 2013 indicated that 675 fields in the region were depleted. NITEC identified and rank these 675 fields containing 3,514 individual reservoirs based on BOEM’s estimated OOIP or OGIP values available in the Reserves database. The estimated BOEM OOIP or OGIP values for five fields were validated by an independent evaluation using available petrophysical, geologic and engineering data in the databases. Once this validation was successfully completed, the BOEM ranked list was used to calculate the estimated CO 2 storage volume for each field/reservoir using the DOE CO 2 Resource Estimate Equation. This calculation assumed a range for the CO 2 efficiency factor in the equation, as it was not known at that point in time. NITEC then utilize reservoir simulation to further enhance and refine the DOE equation estimated range of CO 2 storage volumes. NITEC used a purpose built, publically available, 4-component, compositional reservoir simulator developed under funding from DOE (DE-FE0006015) to assess CO 2 -EOR and CO 2 storage in 73 fields/461 reservoirs. This simulator was fast and easy to utilize and provided a valuable enhanced assessment and refinement of the estimated CO 2 storage volume for each reservoir simulated. The user interface was expanded to allow for calculation of a probability based assessment of the CO 2 storage volume based on typical uncertainties in operating conditions and reservoir properties during the CO 2 injection period. This modeling of the CO 2 storage estimates for the simulated reservoirs resulted in definition of correlations applicable to all reservoir types (a refined DOE equation) which can be used for predictive purposes using available public data. Application of the correlations to the 675 depleted fields yielded a total CO 2 storage capacity of 4,748 MM tons. The CO 2 storage assessments were supplemented with simulation modeling of eleven (11) oil reservoirs that quantified the change in the stored CO 2 storage volume with the addition of CO 2 -EOR (Enhanced Oil Recovery) production. Application of CO 2 -EOR to oil reservoirs resulted in higher volumes of CO 2 storage.

02 PETROLEUM↗

DOE OSTI2025

Simulating Pyrocumulonimbus Clouds Using a Multiscale Wildfire Simulation Framework

Pyrocumulonimbus (pyroCb) clouds, driven by extreme fires under favorable meteorological conditions, can inject smoke into the stratosphere at magnitudes comparable to those of moderate volcanic eruptions, potentially altering the global radiative balance and atmospheric composition. However, simulating pyroCb is particularly challenging in Earth system models. Using the Energy Exascale Earth System Model (E3SM), we developed a novel global multiscale framework to model pyroCb events in California, which includes a high‐resolution fire radiative power time series, a one‐dimensional plume‐rise parameterization, a fire‐induced vertical water vapor transport scheme, and a surface wildfire sensible heat flux representation. Our simulation successfully reproduces many pyroCb features, including cloud height, spatiotemporal evolution, and convective intensity in comparison with satellite and ground‐based observations. Sensitivity experiments show that realistic pyroCb simulation depends on vertical water vapor transport. These advances provide a basis for future exploration of pyroCb impacts at regional and global scales within climate models.

E3SM↗