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At least 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Convective Updraft and Downdraft Characteristics of Continental Mesoscale Convective Systems in the Model Gray Zone

Here, the "gray zone" of convective modeling is defined as the range of horizontal grid spacings (Δx) at which turbulent transport processes are only partially resolved by the dynamics of the numerical model. This zone typically covers Δx from a few kilometers to several hundred meters, wherein the realistic representation of convective cloud processes can be challenging. This study characterizes the convective draft behaviors at multiple Δx across the gray zone and determines the appropriate Δx that can reliably capture these salient convective properties. We perform an ensemble of idealized simulations of mesoscale convective systems (MCS) using the Weather Research and Forecasting model at various Δx from 4 km to 250 m over the central U.S. An evaluation of key MCS kinematic properties is constrained using unique, long-term vertical velocity estimates obtained by radar wind profilers deployed by the Department of Energy Atmospheric Radiation Measurement user facility. MCS simulations for all Δx tested overestimate (underestimate) the probabilities of convective updrafts (downdrafts) compared to the observations. In terms of the convective draft intensity, finer-Δx models overestimate the updraft intensity, while the opposite is found for downdrafts. Moving from Δx = 4 km to 250 m, downdrafts become stronger and more frequent especially at middle and upper levels, attributed to additional drag from an increasing graupel frequency and compensation of enhanced updraft velocity. Simulated draft characteristics, including core size, intensity, and probability of occurrence, exhibit pronounced changes at Δx greater than 500 m, but suggest less sensitivity when Δx is reduced below 500 m.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO{sub 2} nanowires

We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO{sub 2} core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the host atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO{sub 2} NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO{sub 2} core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Microscopic origin of the charge transfer in single crystals based on thiophene derivatives: A combined NEXAFS and density functional theory approach

We have investigated the charge transfer mechanism in single crystals of DTBDT-TCNQ and DTBDT-F{sub 4}TCNQ (where DTBDT is dithieno[2,3-d;2′,3′-d′] benzo[1,2-b;4,5-b′]dithiophene) using a combination of near-edge X-ray absorption spectroscopy (NEXAFS) and density functional theory calculations (DFT) including final state effects beyond the sudden state approximation. In particular, we find that a description that considers the partial screening of the electron-hole Coulomb correlation on a static level as well as the rearrangement of electronic density shows excellent agreement with experiment and allows to uncover the details of the charge transfer mechanism in DTBDT-TCNQ and DTBDT-F{sub 4} TCNQ, as well as a reinterpretation of previous NEXAFS data on pure TCNQ. Finally, we further show that almost the same quality of agreement between theoretical results and experiment is obtained by the much faster Z+1/2 approximation, where the core hole effects are simulated by replacing N or F with atomic number Z with the neighboring atom with atomic number Z+1/2.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Edge turbulence measurements in L-mode and I-mode at ASDEX Upgrade

The I-mode confinement regime is promising for future reactor operation due to high energy confinement without high particle confinement. However, the role of edge turbulence in creating I-mode's beneficial transport properties is still unknown. New measurements of edge turbulence (ρpol=0.9−1.0) in L-modes and I-modes at low and high densities at ASDEX Upgrade are presented in this paper. A high radial resolution correlation electron cyclotron emission radiometer measures the broadband turbulence throughout the L-mode and I-mode edge and pedestal. The weakly coherent mode (WCM) is measured in both L-mode and I-mode near the last closed flux surface with Te fluctuation levels of 2.3%–4.2%, with a frequency shift between the two phases related to a deeper Er well in I-mode. An neTe phase diagnostic captures a change of the WCM neTe phase between L-mode and I-mode from −171° to −143°. The thermal He beam diagnostic measures a WCM wavenumber range of −0.5 to −1.0 cm−1. A low-frequency edge oscillation (LFEO) appears in the I-mode phase of these discharges and displays coupling to the WCM, but the LFEO does not appear in the L-mode phase. Linear gyrokinetic simulations of the outer core and pedestal top turbulence indicate that while the dominant turbulent modes in the outer core are ion directed and electrostatic, the turbulence becomes increasingly electron directed and electromagnetic with increasing radius. Collisionality is not found to impact characteristics of the L-mode and I-mode edge turbulence with respect to the presence of the WCM; however, the quality of global confinement decreases with collisionality.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

A method for measuring coupling coefficients between cores and corrections to mode propagation constants in multicore fibres

A new experimental method is proposed for reconstructing supermode profiles of a multicore fibre (MCF), small corrections to the propagation constants of its cores and coupling coefficients between the cores without phase-sensitive measurements. The method is based on intensity measurements in the cores at the output of several MCF segments differing in length, using several configurations of controlled light launch into the cores at the fibre input (in the simplest case, by sequentially exciting each core), followed by numerical treatment using an iterative algorithm. The use of the method is demonstrated experimentally for a seven-core fibre. Using numerical simulation, we assess the stability of the method and the effect of the number of measurements on the accuracy of fibre parameter reconstruction. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Simulated Performance of the Micro-Pocket Fission Detector in the Advanced Test Reactor Critical Facility

The Micro-Pocket Fission Detector (MPFD) is a small-form–factor real-time fission chamber. MPFD performance has been simulated in the Advanced Test Reactor Critical Facility (ATRC), located at Idaho National Laboratory (INL). Here, the neutron and gamma-ray flux profiles and magnitudes were simulated using Monte Carlo N-Particle (MCNP) in the near-core B-8 irradiation position. These simulations were performed at 69 discrete axial locations inside the B-8 position for three separate orientations of the nearby hafnium outer shim control cylinders and at a power level of 700 Wth. The resulting neutron and gamma-ray flux values were used to determine the MPFD response for various fissile masses and detector gas pressures. The optimal gas-operating pressure was determined to be between 30 and 60 psig. The required fissile-layer mass was determined to be between 1–2 µg of 235 U. Additionally, the gamma-ray to fission-fragment interaction rate was determined to be 4.42 × 10 -3 with average energy deposition for gamma rays and fission fragments in 30 psig argon gas to be 1 keV and 9.5 MeV, respectively.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2012

MOJAVE: MONITORING OF JETS IN ACTIVE GALACTIC NUCLEI WITH VLBA EXPERIMENTS. VIII. FARADAY ROTATION IN PARSEC-SCALE AGN JETS

We report observations of Faraday rotation measures for a sample of 191 extragalactic radio jets observed within the MOJAVE program. Multifrequency Very Long Baseline Array observations were carried out over 12 epochs in 2006 at four frequencies between 8 and 15 GHz. We detect parsec-scale Faraday rotation measures in 149 sources and find the quasars to have larger rotation measures on average than BL Lac objects. The median core rotation measures are significantly higher than in the jet components. This is especially true for quasars where we detect a significant negative correlation between the magnitude of the rotation measure and the de-projected distance from the core. We perform detailed simulations of the observational errors of total intensity, polarization, and Faraday rotation, and concentrate on the errors of transverse Faraday rotation measure gradients in unresolved jets. Our simulations show that the finite image restoring beam size has a significant effect on the observed rotation measure gradients, and spurious gradients can occur due to noise in the data if the jet is less than two beams wide in polarization. We detect significant transverse rotation measure gradients in four sources (0923+392, 1226+023, 2230+114, and 2251+158). In 1226+023 the rotation measure is for the first time seen to change sign from positive to negative over the transverse cuts, which supports the presence of a helical magnetic field in the jet. In this source we also detect variations in the jet rotation measure over a timescale of three months, which are difficult to explain with external Faraday screens and suggest internal Faraday rotation. By comparing fractional polarization changes in jet components between the four frequency bands to depolarization models, we find that an external purely random Faraday screen viewed through only a few lines of sight can explain most of our polarization observations, but in some sources, such as 1226+023 and 2251+158, internal Faraday rotation is needed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

A THEORETICAL STUDY ON THE VIBRATIONAL SPECTRA OF POLYCYCLIC AROMATIC HYDROCARBON MOLECULES WITH ALIPHATIC SIDEGROUPS

The role of aliphatic side groups in the formation of astronomical unidentified infrared emission (UIE) features is investigated by applying the density functional theory to a series of molecules with mixed aliphatic-aromatic structures. The effects of introducing various aliphatic groups to a fixed polycyclic aromatic hydrocarbon (PAH) core (ovalene) are studied. Simulated spectra for each molecule are produced by applying a Drude profile at T = 500 K while the molecule is kept at its electronic ground state. The vibrational normal modes are classified using a semi-quantitative method. This allows us to separate the aromatic and aliphatic vibrations, and therefore provides clues to what types of vibrations are responsible for the emissions bands at different wavelengths. We find that many of the UIE bands are not pure aromatic vibrational bands but may represent coupled vibrational modes. The effects of aliphatic groups on the formation of the 8 μm plateau are quantitatively determined. The vibrational motions of methyl (–CH{sub 3}) and methylene (–CH{sub 2} –) groups can cause the merging of the vibrational bands of the parent PAH and the forming of broad features. These results suggest that aliphatic structures can play an important role in the UIE phenomenon.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

MULTI-DIMENSIONAL FEATURES OF NEUTRINO TRANSFER IN CORE-COLLAPSE SUPERNOVAE

We study the multi-dimensional properties of neutrino transfer inside supernova cores by solving the Boltzmann equations for neutrino distribution functions in genuinely six-dimensional phase space. Adopting representative snapshots of the post-bounce core from other supernova simulations in three dimensions, we solve the temporal evolution to stationary states of neutrino distribution functions using our Boltzmann solver. Taking advantage of the multi-angle and multi-energy feature realized by the S {sub n} method in our code, we reveal the genuine characteristics of spatially three-dimensional neutrino transfer, such as nonradial fluxes and nondiagonal Eddington tensors. In addition, we assess the ray-by-ray approximation, turning off the lateral-transport terms in our code. We demonstrate that the ray-by-ray approximation tends to propagate fluctuations in thermodynamical states around the neutrino sphere along each radial ray and overestimate the variations between the neutrino distributions on different radial rays. We find that the difference in the densities and fluxes of neutrinos between the ray-by-ray approximation and the full Boltzmann transport becomes ∼20%, which is also the case for the local heating rate, whereas the volume-integrated heating rate in the Boltzmann transport is found to be only slightly larger (∼2%) than the counterpart in the ray-by-ray approximation due to cancellation among different rays. These results suggest that we should carefully assess the possible influences of various approximations in the neutrino transfer employed in current simulations of supernova dynamics. Detailed information on the angle and energy moments of neutrino distribution functions will be profitable for the future development of numerical methods in neutrino-radiation hydrodynamics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Core-collapse supernova neutrino emission and detection informed by state-of-the-art three-dimensional numerical models

ABSTRACT Based on our recent three-dimensional core-collapse supernova (CCSN) simulations including both exploding and non-exploding models, we study the detailed neutrino signals in representative terrestrial neutrino observatories, namely Super-Kamiokande (Hyper-Kamiokande), DUNE, JUNO, and IceCube. We find that the physical origin of difference in the neutrino signals between 1D and 3D is mainly proto-neutron-star convection. We study the temporal and angular variations of the neutrino signals and discuss the detectability of the time variations driven by the spiral standing accretion shock instability (spiral SASI) when it emerges for non-exploding models. In addition, we determine that there can be a large angular asymmetry in the event rate (${\gtrsim} 50 {{\ \rm per\ cent}}$), but the time-integrated signal has a relatively modest asymmetry (${\lesssim} 20 {{\ \rm per\ cent}}$). Both features are associated with the lepton-number emission self-sustained asymmetry and the spiral SASI. Moreover, our analysis suggests that there is an interesting correlation between the total neutrino energy (TONE) and the cumulative number of neutrino events in each detector, a correlation that can facilitate data analyses of real observations. We demonstrate the retrieval of neutrino energy spectra for all flavours of neutrino by applying a novel spectrum reconstruction technique to the data from multiple detectors. We find that this new method is capable of estimating the TONE within the error of ∼20 per cent if the distance to the CCSN is ≲6 kpc.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

ABACUSSUMMIT : a massive set of high-accuracy, high-resolution N -body simulations

We present the public data release of the AbacusSummit cosmological N-body simulation suite, produced with the Abacus N-body code on the Summit supercomputer of the Oak Ridge Leadership Computing Facility. Abacus achieves $\mathcal {O}(10^{-5})$ median fractional force error at superlative speeds, calculating 70M particle updates per second per node at early times, and 45M particle updates per second per node at late times. The simulation suite totals roughly 60 trillion particles, the core of which is a set of 139 simulations with particle mass $2\times 10^{9}\, h^{-1}\, \mathrm{M}_\odot$ in box size $2\, h^{-1}\, \mathrm{Gpc}$. The suite spans 97 cosmological models, including Planck 2018, previous flagship simulation cosmologies, and a linear derivative and cosmic emulator grid. A subsuite of 1883 boxes of size $500\, h^{-1}\, \mathrm{Mpc}$ is available for covariance estimation. AbacusSummit data products span 33 epochs from z = 8 to 0.1 and include light cones, full particle snapshots, halo catalogues, and particle subsets sampled consistently across redshift. AbacusSummit is the largest high-accuracy cosmological N-body data set produced to date.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

The essential character of the neutrino mechanism of core-collapse supernova explosions

Abstract Calibrating with detailed 2D core-collapse supernova (CCSN) simulations, we derive a simple CCSN explosion condition based solely upon the terminal density profiles of state-of-the-art stellar evolution calculations of the progenitor massive stars. This condition captures the vast majority of the behaviour of the one hundred 2D state-of-the-art models we performed to gauge its usefulness. The goal is to predict, without resort to detailed simulation, the explodability of a given massive star. We find that the simple maximum fractional ram pressure jump discriminant we define works well ∼90 per cent of the time and we speculate on the origin of the few false positives and false negatives we witness. The maximum ram pressure jump generally occurs at the time of accretion of the silicon/oxygen interface, but not always. Our results depend upon the fidelity with which the current implementation of our code F ornax adheres to Nature and issues concerning the neutrino–matter interaction, the nuclear equation of state, the possible effects of neutrino oscillations, grid resolution, the possible role of rotation and magnetic fields, and the accuracy of the numerical algorithms employed remain to be resolved. Nevertheless, the explodability condition we obtain is simple to implement, shows promise that it might be further generalized while still employing data from only the unstable Chandrasekhar progenitors, and is a more credible and robust simple explosion predictor than can currently be found in the literature.

Astronomy & Astrophysics↗
DOE OSTI2019

Nanoscale magnetization inhomogeneity within single phase nanopillars

We report observation of a radial dependence in the magnetic anisotropy of epitaxially strained CoFe 2 O 4 nanopillars in a BaTiO 3 matrix. This archetypal example of a multiferroic heterostructure with a self-assembling three-dimensional architecture possesses significant out-of-plane uniaxial magnetic anisotropy. Here, the anisotropy originates from the large magnetostriction of CoFe 2 O 4 and the state of stress within the nanocomposite. Magnetometry suggests the existence of two magnetic phases with different anisotropies. Micromagnetic simulations of a core-shell magnetic anisotropy qualitatively reproduce features of the magnetic hysteresis and elucidate the magnetization reversal mechanism: The magnetization initially reorients within the pillar core, followed by that of the shell. This is consistent with polarized small-angle neutron scattering which can be described by a CoFe 2 O 4 magnetization that is nonuniform on nanometer length scales. As the length scale of inhomogeneity of the magnetic anisotropy is similar to estimates of the relaxation of the displacement field from the CoFe 2 O 4 –BaTiO 3 interface, stress and its influence on structure provide an important route to new functionality of vertically aligned nanopillars for applications in low-power memory, computing, and sensing.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Kinetic Model of HoxEFU reduction by NADH [SWR-26-087]

This repository is used to release code generated for manuscripts on the Photosynthetic Energy Transduction core program. This code simulates the reduction of HoxEFU by NADH. The electro transfer rate constants for the simulation are specified in the .csv files. The two .csv files correspond tot he two models described in Dawson et al. Cell. Rep. Phys. Sci. 2026. The code utilizes a chemical master equation, a set of differential equations, defining the time evolution of the oxidation and reduction kinetics of NAD+, NADH, a FMN flavin, and a set of iron sulfur clusters. The kinetics of HoxEFU reduction by NADH are evaluated by numerical integration of the chemical master equation using a variable-time-step Runge-Kutta algorithm.

Dahl, Peter [National Laboratory of the Rockies (N↗
DOE OSTI2018

Method for Controlling Temperature Profiles and Water Table Depths in Laboratory Sediment Columns

Core Ideas Column experiments simulating subsurface environments require control of temperature profiles. A 2‐m‐tall laboratory sediment column reproduced vadose zone thermal and hydraulic conditions. Measured CO 2 profiles show the importance of microbial respiration below the root zone. Transport from the soil surface to groundwater is commonly mediated through deeper portions of the vadose zone and capillary fringe, where variations in temperature and water saturation strongly influence biogeochemical processes. This technical note describes a sediment column design that allows laboratory simulation of thermal and hydrologic conditions found in many field settings. Temperature control is particularly important because room temperature is not representative of most subsurface environments. A 2.0‐m‐tall column was capable of simulating profiles with temperatures ranging from 3 to 22°C, encompassing the full range of seasonal temperature variation observed in the deep vadose zone and capillary fringe of a semiarid floodplain in western Colorado. The water table was varied within the lower 0.8‐m section of the column, and profiles of water content and matric potential were measured. Vadose zone CO 2 collected from depth‐distributed gas samplers under representative seasonal conditions reflected the influences of temperature and water table depth on microbial respiration. Thus, realistic subsurface biogeochemical dynamics can be simulated in the laboratory through establishing column profiles that represent seasonal thermal and hydrologic conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Annual Report: Carbon Capture Simulation Initiative (CCSI) (30 September 2013)

The Carbon Capture Simulation Initiative (CCSI) is a partnership among national laboratories, industry and academic institutions that is developing and deploying state-of-the-art computational modeling and simulation tools to accelerate the commercialization of carbon capture technologies from discovery to development, demonstration, and ultimately the widespread deployment to hundreds of power plants. The CCSI Toolset will provide end users in industry with a comprehensive, integrated suite of scientifically validated models, with uncertainty quantification (UQ), optimization, risk analysis and decision making capabilities. The CCSI Toolset incorporates commercial and open-source software currently in use by industry and is also developing new software tools as necessary to fill technology gaps identified during execution of the project. Ultimately, the CCSI Toolset will (1) enable promising concepts to be more quickly identified through rapid computational screening of devices and processes; (2) reduce the time to design and troubleshoot new devices and processes; (3) quantify the technical risk in taking technology from laboratory-scale to commercial-scale; and (4) stabilize deployment costs more quickly by replacing some of the physical operational tests with virtual power plant simulations. CCSI is led by the National Energy Technology Laboratory (NETL) and leverages the Department of Energy (DOE) national laboratories’ core strengths in modeling and simulation, bringing together the best capabilities at NETL, Los Alamos National Laboratory (LANL), Lawrence Berkeley National Laboratory (LBNL), Lawrence Livermore National Laboratory (LLNL), and Pacific Northwest National Laboratory (PNNL). The CCSI’s industrial partners provide representation from the power generation industry, equipment manufacturers, technology providers and engineering and construction firms. The CCSI’s academic participants (Carnegie Mellon University, Princeton University, West Virginia University, Boston University and the University of Texas at Austin) bring unparalleled expertise in multiphase flow reactors, combustion, process synthesis and optimization, planning and scheduling, and process control techniques for energy processes. During Fiscal Year (FY) 13, CCSI announced the initial release of its first set of computational tools and models during the October 2012 meeting of its Industry Advisory Board. This initial release led to five companies licensing the CCSI Toolset under a Test and Evaluation Agreement this year. By the end of FY13, the CCSI Technical Team had completed development of an updated suite of computational tools and models. The list below summarizes the new and enhanced toolset components that were released following comprehensive testing during October 2013. 1. FOQUS. Framework for Optimization and Quantification of Uncertainty and Sensitivity. Package includes: FOQUS Graphic User Interface (GUI), simulation-based optimization engine, Turbine Client, and heat integration capabilities. There is also an updated simulation interface and new configuration GUI for connecting Aspen Plus or Aspen Custom Modeler (ACM) simulations to FOQUS and the Turbine Science Gateway. 2. A new MFIX-based Computational Fluid Dynamics (CFD) model to predict particle attrition. 3. A new dynamic reduced model (RM) builder, which generates computationally efficient RMs of the behavior of a dynamic system. 4. A completely re-written version of the algebraic surrogate model builder for optimization (ALAMO). The new version is several orders of magnitude faster than the initial release and eliminates the MATLAB dependency. 5. A new suite of high resolution filtered models for the hydrodynamics associated with horizontal cylindrical objects in a flow path. 6. The new Turbine Science Gateway (Cluster), which supports FOQUS for running multiple simulations for optimization or UQ using a local computer or cluster. 7. A new statistical tool (BSS-ANOVA-UQ) for calibration and validation of CFD models. 8. A new basic data submodel in Aspen Plus format for a representative high viscosity capture solvent, 2-MPZ system. 9. An updated RM tool for CFD (REVEAL) that can create a RM from MFIX. A new lightweight, stand-alone version will be available in late 2013. 10. An updated RM integration tool to convert the RM from REVEAL into a CAPE-OPEN or ACM model for use in a process simulator. 11. An updated suite of unified steady-state and dynamic process models for solid sorbent carbon capture included bubbling fluidized bed and moving bed reactors. 12. An updated and unified set of compressor models including steady-state design point model and dynamic model with surge detection. 13. A new framework for the synthesis and optimization of coal oxycombustion power plants using advanced optimization algorithms. This release focuses on modeling and optimization of a cryogenic air separation unit (ASU). 14. A new technical risk model in spreadsheet format. 15. An updated version of the sorbent kinetic/equilibrium model for parameter estimation for the 1st generation sorbent model. 16. An updated process synthesis superstructure model to determine optimal process configurations utilizing surrogate models from ALAMO for adsorption and regeneration in a solid sorbent process. 17. Validation models for NETL Carbon Capture Unit utilizing sorbent AX. Additional validation models will be available for sorbent 32D in 2014. 18. An updated hollow fiber membrane model and system example for carbon capture. 19. An updated reference power plant model in Thermoflex that includes additional steam extraction and reinjection points to enable heat integration module. 20. An updated financial risk model in spreadsheet format.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2024

Accelerating CO2 Storage Site Characterization through a New Understanding of Favorable Formation Properties and the Impact of Core-Scale Heterogeneities

CO2 sequestration in deep geologic formations can permanently reduce atmospheric CO2 emissions and help to abate climate change. Target formations must undergo a time- and resource-intensive site evaluation process, assessing storage capacity, environmental safety, and suitability for CO2 trapping via reactive transport models based on data from a limited number of core samples. As such, simulations are often simplified and omit heterogeneities in formation properties that may be significant but are not well understood. To facilitate more rapid site assessment, this work first defines the aquifer properties of favorable storage formations through the analysis of promising and active storage sites. Data show quartz is the most prevalent formation mineral with carbonate minerals, highly reactive with injected CO2, present in over 75% of formations. Porosity and permeability data are highly clustered at 10–30% and 10–1000 mD. Field-scale reactive transport simulations are then constructed and used to analyze CO2 trapping efficiency. The models consider porosity and carbonate mineral heterogeneity as well as the impacts of typical temperature gradients. Simulated sequestration efficiencies are compared to results from a comparable homogenous model to understand the implications of aquifer non-uniformities. The results show a lower sequestration efficiency in the homogeneous model during the injection phase. During the post-injection phase, the homogenization of porosity and carbonate mineralogy results in a higher sequestration efficiency. Incorporating the temperature gradient also increases the sequestration efficiency. Importantly, the maximum deviation between the homogeneous and heterogeneous simulations at the end of the 50-year study period is only ~10%. Larger impacts may be incurred for properties outside the defined, promising ranges suggested here.

Environmental Sciences & Ecology↗