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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The effect of autoionization on the HBr + X 2 Π 3/2,1/2 state photoelectron angular distributions

A double-imaging photoelectron-photoion spectrometer and synchrotron radiation have been used to measure the HBr + X 2 Π 3/2 v + = 0, 1, 2 and the 2 Π 1/2 v + = 0 state photoelectron angular distributions, as characterized by the anisotropy parameter β , the total ion yield, and the threshold photoelectron spectrum. Particular attention has been focussed on the photon energy range between the 2 Π 3/2 and the 2 Π 1/2 spin–orbit components of the ground ionic state. This region encompasses Rydberg states, belonging to series converging onto the upper 2 Π 1/2 ionization limit, which may decay by autoionization into the 2 Π 3/2 ionization continuum. A detailed study has been performed on the effects of autoionization on the 2 Π 3/2 v + = 0 state photoelectron angular distributions. Furthermore, the observed energy dependent variations in the β -values exhibit a regular pattern that correlates with excitation into members of a very broad d-type Rydberg series. Additional rapid variations in the β -parameters, which occur over a narrow energy range, appear to coincide with sharp autoionizing Rydberg states belonging to s, p and d series. The present experimental results for the HBr + X 2 Π 3/2 v + = 0 state photoelectron anisotropy parameter are compared to previously reported theoretical predictions and to earlier studies of the Kr + 4p 5 2 P 3/2 state β -parameter. The threshold photoelectron spectrum of the X 2 Π 3/2 v + = 0 band exhibits partially resolved rotational structure. A simulation of this structure yields an ionization threshold of 11.6673 ± 0.0010 eV, which is consistent with previous measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Simulated production of OH, HO 2 , CH 2 O, and CO 2 during dilute fuel oxidation can predict 1st-stage ignition delays

Chemical kinetics simulations are used to explore whether detailed measurements of relevant chemical species during the oxidation of very dilute fuels (less than 1 Torr partial pressure) in a high-pressure plug flow reactor (PFR) can predict autoignition propensity. We find that for many fuels the timescale for the onset of spontaneous oxidation in dilute fuel/air mixtures in a simple PFR is similar to the 1st-stage ignition delay time (IDT) at stoichiometric engine-relevant conditions. For those fuels that deviate from this simple trend, the deviation is closely related to the peak rate of production of OH, HO 2 , CH 2 O, and CO 2 formed during oxidation. We use these insights to show that an accurate correlation between simulated profiles of these species in a PFR and 1st-stage IDT can be developed using convolutional neural networks. Our simulations suggest that the accuracy of such a correlation is 10–50%, which is appropriate for rapid fuel screening and may be sufficient for predictive fuel performance modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

The Bonding Nature and Adhesion of Polyacrylic Acid Coating on Li-Metal for Li Dendrite Prevention

The success of polyacrylic acid (PAA) to suppress Li dendrite growth suggests that the mechanical properties of polymer-based coatings, including the modulus, toughness, and interfacial adhesion are important design criteria. However, the measurement of the adhesion of thin PAA, as well as other polymer coatings to the reactive Li-metal anode surface is limited experimentally and challenging computationally. In this paper, a strategy was proposed to estimate the adhesion and delamination of the PAA(polymer)/Li interface, based on the bonding nature at the simpler PAA (oligomer)/Li interfaces using density functional theory calculations. It has been shown that the carboxylic acid groups in PAA reacted strongly with metallic Li, which significantly enhances the interfacial adhesion through the Li–O bonds formation, Li ionization and its incorporation into PAA, and –H or –OH termination of Li after decomposition of the COOH functional group. During delamination, it was found that the most likely PAA delamination route involved breaking partial Li–O bonds and lifting some ionized Li atoms from the Li-metal, especially for the Li atoms that showed a charge closer to +1 or are bonded with two O atoms from PAA. Based on the average bonding energies from PAA(oligomer)/Li interface delamination calculations, the work of separation, W sep , of the PAA(polymer)/Li interface was estimated to be ~1.0 (J/m 2 ). The high W sep of PAA (polymer)/Li was comparable with the Li 2 O/Li interface and higher than Li 2 CO 3 /Li and LiF/Li interfaces. This order correlated well with the areal density of Li–O bonds, which can serve as a descriptor for the interfacial adhesion. Furthermore, this computational approach can be applied to other interfaces with polymer-based coatings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Tuning electronic properties in LaNiO 3 thin films by B-site Cu-substitution

Resistors are essential parts of futuristic all-oxide electronic architectures, yet easily overlooked due to their apparent simplicity. In this study, design of thin films with specific resistance spanning six orders of magnitude by partial substitution of Cu 2+ for Ni 3+ in the metallic conductor LaNiO 3 is shown. Substitution is attainable across the whole composition range using atomic layer deposition on LaAlO 3 (100) pc substrates, however with some inclusion of Ruddlesden–Popper RP1 phase (La 2 CuO 4 ) at high levels of Cu-incorporation. The thermal stability of the resistance is based on a metal–insulator transition that evolves from non-existent for LaNiO 3 to above room-temperature for high Cu 2+ substitution. This provides further insight in the metal–insulator transition found for correlated rare-earth nickelates, especially the type of transition seen for ultrathin films of LaNiO 3 that is usually attributed to oxygen vacancy formation. Materials with variable resistivity and metal–insulator-transition temperatures are key in the design of futuristic electronics such as metal–insulator-transition-driven neuromorphic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Correlating microstructure and mechanical properties of harvested high dose Zorita light water reactor internals

Here, in this study, microstructural studies and micro-mechanical testing of an ex-plant material harvested from the decommissioned pressurized water reactor (PWR) is carried out. Irradiated 304 stainless steel (SS) components were harvested by the Electric Power Research Institute, U.S. Nuclear Regulatory Commission, and members of the José Cabrera Nuclear Power Station (Zorita) in Spain. The bi-crystalline micro-tensile specimens, atom probe tomography (APT) tips, and transmission electron microscopy (TEM) lamellae were fabricated from the baffle plate materials irradiated to 0.05, 15 and 50 dpa to elucidate microstructural, microchemical, and local mechanical properties changes as a function of dose. TEM and APT studies reveal radiation induced Ni, Cr, and Si rich precipitates in the 15 dpa sample that become smaller and partially redissolve into the matrix of the 50 dpa sample (decreasing size and number density). Dislocation loop and cavity number density and size were quantified as a function of dose as well as swelling. Intergranular Ni and Si enrichments with concomitant Fe and Cr depletion were observed in the 15 dpa sample and were more pronounced in the 50 dpa sample. Micro-tensile testing performed in the scanning electron microscope (SEM) at room temperature and 300 °C shows that the material's local yield strength and ultimate tensile strength decreases with increased dose and elevated test temperature and provides further insights via localized strain mapping. Current and previous mechanical data was compared with calculated values using the dispersed barrier hardening model with inputs of dislocation loops, precipitates, and cavities from microstructural characterization.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Driven-dissipative quantum mechanics on a lattice: Simulating a fermionic reservoir on a quantum computer

The driven-dissipative many-body problem remains one of the most challenging unsolved problems in quantum mechanics. The advent of quantum computers may provide a unique platform for efficiently simulating such driven-dissipative systems. But, there are many choices for how one can engineer the reservoir. One can simply employ ancilla qubits to act as a reservoir and then digitally simulate them via algorithmic cooling. A more attractive approach, which allows one to simulate an infinite reservoir, is to integrate out the bath degrees of freedom and describe the driven-dissipative system via a master equation, that can also be simulated on a quantum computer. In this work, we consider the particular case of noninteracting electrons on a lattice driven by an electric field and coupled to a fermionic thermostat. Then, we provide two different quantum circuits: the first one reconstructs the full dynamics of the system using Trotter steps, while the second one dissipatively prepares the final nonequilibrium steady state in a single step. We run both circuits on the IBM quantum experience. For circuit (i), we achieved up to five Trotter steps. When partial resets become available on quantum computers, we expect that the maximum simulation time can be significantly increased. Lastly, the methods developed here suggest generalizations that can be applied to simulating interacting driven-dissipative systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Uranium Doped Gallium Nitride Epitaxial Thin Films

Gallium nitride (GaN) is near ubiquitous in modern day technologies, forming the backbone of solid-state lighting and high-power electronics. Engineering the physical properties of GaN has been investigated to some degree by the incorporation or doping of most of the elements of the periodic table, but the actinides remain unexplored. Molecular beam epitaxy is used to demonstrate uranium doping of GaN single crystals. High structural quality of the host matrix is maintained despite partial elemental segregation of the uranium dopant into 1D structures at the levels presented here. Electronic transport measurements reveal relatively high conductivity, which persists down to cryogenic temperature and is characterized by the formation of narrow gaps in the electronic band structures very close to the Fermi level. Photoluminescence measurements reveal that the U-doped GaN exhibits optical behavior similar to that of the GaN substrate. The addition of actinide materials to a non-centrosymmetric, optically active, radiation-hard, and electronically tunable host matrix opens a world of possibilities for investigating and leveraging elements with high electron correlations in the pursuit of novel devices.

36 - MATERIALS SCIENCE↗
DOE OSTI2023

Microstructure and crystallographic texture of high frequency electric resistance welded X65 pipeline steel

Here, microstructure and crystallographic texture and their correlation with impact toughness of high-frequency electric resistance welded (HF-ERW) X65 Grade pipeline steel have been investigated. X65 base metal after HF-ERW has formed a typical hourglass-shaped weld joint with four different regions, including the thermomechanical-affected zone (TMAZ), fine-grained heat affected zone (FGHAZ), coarse-grained heat affected zone (CGHAZ), and bondline (Weld Zone). X65 base metal shows prominent (113) [110] and (112) [110] texture components due to thermomechanical-controlled processing. TMAZ depicted random texture with a minor intensity of Cube component (001)[110] due to the partial recrystallization during welding. In the FGHAZ and CGHAZ, near the bondline, the base metal texture has been converted to rotated Goss (110) [110], Goss (110) [001], and rotated cube (001) [110] due to the recrystallization of the austenite and the shear deformation in the austenite temperature range. A high density of {100} and {110} cleavage planes is observed in the CGHAZ, which is often found to be the fracture location for the impact toughness testing.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Probing reaction channels via reinforcement learning

Abstract Chemical reactions are dynamical processes involving the correlated reorganization of atomic configurations, driving the conversion of an initial reactant into a result product. By virtue of the metastability of both the reactants and products, chemical reactions are rare events, proceeding fleetingly. Reaction pathways can be modelled probabilistically by using the notion of reactive density in the phase space of the molecular system. Such density is related to a function known as the committor function, which describes the likelihood of a configuration evolving to one of the nearby metastable regions. In theory, the committor function can be obtained by solving the backward Kolmogorov equation (BKE), which is a partial differential equation (PDE) defined in the full dimensional phase space. However, using traditional methods to solve this problem is not practical for high dimensional systems. In this work, we propose a reinforcement learning based method to identify important configurations that connect reactant and product states along chemical reaction paths. By shooting multiple trajectories from these configurations, we can generate an ensemble of states that concentrate on the transition path ensemble. This configuration ensemble can be effectively employed in a neural network-based PDE solver to obtain an approximation solution of a restricted BKE, even when the dimension of the problem is very high. The resulting solution provides an approximation for the committor function that encodes mechanistic information for the reaction, paving a new way for understanding of complex chemical reactions and evaluation of reaction rates.

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

Report on Year-4 of Water NSTF Matrix Testing: Facility Maintenance and Accident Testing

Under support from the Department of Energy (DOE) and the Office of Advanced Reactor Technologies (ART), a large-scale test facility has been constructed at Argonne National Laboratory to generate NQA-1 qualified validation data for passive decay heat removal systems in advanced reactors. The Natural convection Shutdown heat removal Test Facility (NSTF) reflects key features of a ½ scale, water-based, Reactor Cavity Cooling System (RCCS) and is intended to study the behavior, bound performance, and ultimately guide design decisions for passive decay heat removal systems for advanced reactors. In addition to the experimental activities detailed in this report, a supportive computational modeling effort is on-going which has been demonstrated to significantly strengthen the experimental program while also improving accuracy of the computer models. Together these create a mutually beneficial relationship integral to meeting the overall program objective of examining the heat removal performance of the RCCS concept. This report serves as a summary of maintenance and experimental activities during the program’s fourth year of water-based operation. A planned six-month maintenance period began in August 2021, during which major inspections, repairs, cleaning, and installation of new instrumentation and data acquisition hardware were conducted. Most significantly, two heaters that faulted during Year-3 were repaired, allowing the facility to resume use of the full heated section area and full range of available electric power. The remainder of the year consisted of eight months of test operations, during which the facility logged 211 hours of active heating across one bake-out (following the maintenance period) and seven matrix tests; five classifieds as Accepted per NQA-1, one as Trending, and one as Failed. Testing began by performing two repeat cases to confirm expected facility response and behavior during both single- and two-phase flow conditions, ensuring no changes were introduced during the maintenance period that might have altered the thermal-hydraulic characteristics of the facility. In continuation of the power parametric series initiated in previous years, a high-power test case was then performed examining heat removal performance at a decay heat load equivalent to 2.4 MWt, full-scale, a level exceeding maximum design targets. Additional testing then introduced various blockage scenarios along the network piping, examining the effects of partial and complete blockages of the flow paths on the system behavior and heat removal performance. A study of static boiling tests directed at understanding the geysering two-phase instability was also conducted. The loop was filled only to the bottom of the tank outlet, creating an open loop configuration that prevents any natural circulation flow from occurring, and the heaters were powered on until the facility reached saturation conditions. Following, a series of quasi-steady-state conditions were introduced by adjusting the inventory level in the adiabatic chimney piping at decreasingly lower elevations above the heated region. A strong correlation of geysering characteristics and loop level was observed, with flow and temperature excursions decreasing in intensity, but increasing in frequency, as the fill were reduced to lower elevations along the chimney piping. Once the level fell very low in the chimney, at points near the top of the heated section, the system reached a stable state of continuous boiling without any occurrence of geysering eruptions. A final significant testing accomplishment this year was successful completion of an “accident scenario” test, whose operating conditions were based on a prototypic decay heat curve provided by Framatome and scaled for the NSTF. This test began by establishing steady-state, single-phase “normal operation” conditions, before simulating an accident trip where the availability of active cooling systems was lost. Loop temperatures gradually increased until reaching saturation and subsequent two-phase boiling flow. Over the course of an extended operational period along the defined decay heat curve, steam boil-off caused gradual but continued depletion of liquid inventory until reaching a critically low level causing flow stagnation and cessation of natural circulation heat removal. At this point, after nearly 72 hours of continuous operation, a cold refill was performed to replenish the system inventory and allow the facility to re-establish closed loop natural circulation flow and return to a safe operational state.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Dynamic fracture of glass fiber-reinforced ductile polymer matrix composites and loading rate effect

Here, the dynamic fracture of S-2 glass fiber-reinforced polymer matrix composites (FRPMCs) was investigated in this study. The matrix ductility was improved by a recently developed network topology modification technique via mixing partially reacted substructures (mPRS). The composite material was manufactured and characterized by micro-CT scanning and scanning electron microscopy (SEM). Dynamic single-edge notched bending (d-SENB) experiments were performed on the composites by using a modified split-Hopkinson pressure bar. Each specimen’s fracture process was visualized by ultrafast X-ray imaging. Such in-situ radiography enabled identifying the damage initiation below 50-micron scale and inspecting its propagation through the internal structures of opaque composites, thereby accurately quantifying the composites’ mechanical properties. Furthermore, the identical d-SENB experiments were designed and the digital image correlation (DIC) was employed to monitor the stress wave propagation on the composite specimens. The force and deflection measurements were modified and correlated to the physical damage processes. Besides, quasi-static SENB experiments were conducted to identify the loading rate effects on the composites’ fracture behaviors. The force and deflection history, bending stiffness, energy dissipation, and fracture toughness at different loading rates were quantified and compared. Finally, post-fracture analysis by micro-CT scanning and SEM provided physical observations on the variation of the fracture morphology by different loading rates.

42 ENGINEERING↗
DOE OSTI2020

Calibration of parallel bond parameters in bonded particle models via physics-informed adaptive moment optimisation

This study proposes an automated calibration procedure for bond parameters in bonded discrete element modelling. By exploring the underlying physical correlations between microscopic parameters of bonds and macroscopic strength parameters of the continuum to be modelled, the microscopic shear strength and tensile strength are identified as independent variables for calibration purpose. Then a physics-informed iterative scheme is proposed to automatically approximate the bond parameters by viewing the micro-macro relation as an implicitly defined mathematical mapping function. As a result of highly non-convex features of this implicit mapping, the adaptive moment estimation (Adam), which is especially suitable for problems with noisy gradients, is adopted as the basic iterative scheme, in conjunction with other numerical techniques to approximately evaluate the partial derivatives involved. The whole procedure offers a simple and effective framework for bond parameter calibration. Finally, a numerical example of SiC ceramic is provided for validation. By compared with some existing calibration methods, the proposed method shows significant advantages in terms of calibration efficiency and accuracy.

42 ENGINEERING↗
DOE OSTI2024

An analysis of parameters affecting ampacity in aircraft bipolar MVDC power cables via coupled electrical, thermal, and computational fluid dynamic modelling

Abstract The next generation of aircraft, including more electric aircraft and all‐electric aircraft (AEA), requires electric power systems with high power density and low system mass specifications. Increasing the voltage of the system to the range of a few kV, medium voltage (MV), is a reasonable approach to achieving high‐power‐density and low‐system‐mass EPSs for aircraft applications. Higher voltages, however, pose many challenges for aviation MV power cables such as arcs and arc tracking, partial discharges (PDs), and thermal management. In this regard, thermal management is more challenging since heat transfer by convection is greatly reduced at wide‐body aircraft's cruising altitudes due to the reduced air pressure. In this paper, a finite element method (FEM) model is developed in COMSOL Multiphysics for an aircraft bipolar MVDC (±5 kV) power cable. Using the model, the maximum permissible cable current at a low pressure of 18.8 kPa (at an altitude of 12.2 km from sea level, the usual cruising altitude for wide‐body aircraft) is calculated. Also, an analytical model is developed based on analytical and proven empirical correlations governing conductive, radiative, and convective heat transfers at the steady state to estimate the ampacity of the bipolar cable system at reduced pressure. It was shown that the proposed analytical model can be used for atmospheric pressure and systems with a larger number of poles, expanding its range of applications. The results of the FEM and analytical models correlate at wide ranges of parameters such as ambient temperature, duct size, distance between the positive and negative pole cables, and the overall diameter of the cables. The influence of horizontal and vertical arrangement of poles is included in the analytical model. The results of this study can be used to design bipolar MVDC power cable systems for the envisaged wide‐body AEA.

Azizi, Arian↗
DOE OSTI2023

Molecular interactions in short-chain perfluoroalkyl carboxylic acids and aqueous solutions

The presence of short-chain per- and polyfluoroalkyl substances in water poses a major health and environmental challenge. Here, we have performed high-energy small- and wide-angle X-ray scattering measurements on CF 3 [CF 2 ] n COOH (where n = 1, 2, 3 represents the chain length) and their aqueous solutions at 10% mole concentrations to characterize their molecular interactions at the atomic and nanometer length scales. The experimental wide-angle structure factors have been modelled using Empirical Potential Structural Refinement. The oxygen–oxygen partial X-ray pair distribution functions show that the coordination number between the hydroxyl oxygen on the acid and surrounding oxygen water molecules increases significantly with acid chain length, rising from 3.2 for n = 1 to 4.1 for n = 3. The small-angle scattering is dominated by a sharp, high-intensity peak at Q 1 ~ 0.2 Å -1 and a smaller peak at Q 2 = 1.2 Å -1 for n = 3, both of which decrease with decreasing chain length. The Q 2 peak is attributed to groups of adjacent non-bonded acid molecules, and Q 1 has contributions from both correlations between acid molecules and water–water interactions. In all cases, the models show nanoscale aggregation occurs in the form of denser channels of winding hydrogen-bonded chains, approximately 20 water molecules in length, surrounding clusters of acid molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Real-time estimators for scattering observables: A full account of finite-volume errors for quantum simulation

The real-time correlators of quantum field theories can be directly probed through new approaches to simulation, such as quantum computing and tensor networks. This provides a new framework for computing scattering observables in lattice formulations of strongly interacting theories, such as lattice quantum chromodynamics. In this paper, we prove that the proposal of real-time estimators of scattering observables is universally applicable to all scattering observables of gapped quantum field theories. All finite-volume errors are exponentially suppressed, and the rate of this suppression is controlled by the regulator considered, namely, a displacement of the spectrum of the theory into the complex plane. A partial restoration of Lorentz symmetry by averaging over different boosts gives an additional suppression of finite volume errors. Our results also apply to the simulation of wave packet scattering, where a similar averaging is performed to construct the wave packets that regulate the finite volume effects. This result represents a necessary key step toward determining a broad class of scattering observables via quantum computing that are currently inaccessible via classical computing. Such observables are relevant for various applications, including hadron spectroscopy, hadron structure, and precision tests of the Standard Model. We also comment on potential applications of our results to traditional computational schemes.

Burbano, Ivan M. [University of California, Berkel↗
DOE OSTI2023

A near magnetic-to-kinetic energy equipartition flare from the relativistic jet in AO 0235 + 164 during 2013–2019

ABSTRACT We present the multiwavelength flaring activity of the blazar AO 0235 + 164 during its recent active period from 2013 to 2019. From a discrete correlation function analysis, we find a significant ($\gt 95~{{\ \rm per\ cent}}$) correlation between radio and gamma-ray light curves with flares at longer wavelengths following flares at shorter wavelengths. We identify a new jet component in 43 GHz Very Long Baseline Array data that was ejected from the radio core on MJD $57246^{+26}_{-30}$ (2015 August 12), during the peak of the 2015 radio flare. From the analysis of the jet component, we derived a Doppler factor of δvar = 28.5 ± 8.4, a bulk Lorentz factor of $\Gamma =16.8^{+3.6}_{-3.1}$, and an intrinsic viewing angle of $\theta _{\rm v}=1.42^{+1.07}_{-0.52}\textrm {~degrees}$. Investigation of the quasi-simultaneous radio data revealed a partially absorbed spectrum with the turnover frequency varying in the range of 10−70 GHz and the peak flux density varying in the range of 0.7−4 Jy. We find the synchrotron self-absorption magnetic field strength to be $B_{\rm SSA}=15.3^{+12.6}_{-14.0}\textrm {~mG}$ at the peak of the 2015 radio flare, which is comparable to the equipartition magnetic field strength of $B_{\rm EQ}=43.6^{+10.6}_{-10.4}\textrm {~mG}$ calculated for the same epoch. Additional analysis of the radio emission region in the relativistic jet of AO 0235 + 164 suggests that it did not significantly deviate from equipartition during its recent flaring activity.

Astronomy & Astrophysics↗
DOE OSTI2023

On the relation between the subadditivity cone and the quantum entropy cone

Given a multipartite quantum system, what are the possible ways to impose mutual independence among some subsystems, and the presence of correlations among others, such that there exists a quantum state which satisfies these demands? This question and the related notion of a pattern of marginal independence (PMI) were introduced in [1], and then argued in [2] to be central in the derivation of the holographic entropy cone. Here we continue the general information theoretic analysis of the PMIs allowed by strong subadditivity (SSA) initiated in [1]. We show how the computation of these PMIs simplifies when SSA is replaced by a weaker constraint, dubbed Klein’s condition (KC), which follows from the necessary condition for the saturation of subadditivity (SA). Formulating KC in the language of partially ordered sets, we show that the set of PMIs compatible with KC forms a lattice, and we investigate several of its structural properties. One of our main results is the identification of a specific lower dimensional face of the SA cone that contains on its boundary all the extreme rays (beyond Bell pairs) that can possibly be realized by quantum states. We verify that for four or more parties, KC is strictly weaker than SSA, but nonetheless the PMIs compatible with SSA can easily be derived from the KC-compatible ones. For the special case of 1-dimensional PMIs, we conjecture that KC and SSA are in fact equivalent. To make the presentation self-contained, we review the key ingredients from lattice theory as needed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Skin factor and potential formation damage from chemical and mechanical processes in a naturally fractured carbonate aquifer with implications to CO 2 sequestration

Here, in this study, we investigate formation damage due to acidization and water injection tests into the naturally fractured carbonate Middle Duperow Formation at Kevin Dome, Montana, potentially diminishing the chance of a future successful Geological Carbon Sequestration (GCS) project. Multiple well-test analytical models, correlated with core description and lithology data, are used to determine flow behavior and communication between the water injection interval and surrounding formations. An improved three-dimensional (3D) geologic model with dual-continuum matrix and fracture properties is constructed based on most recent seismic, core, and water sample measurements. Brine injection is simulated to verify the interpretation from the analytical models, followed by CO 2 injection simulation. Geochemical calculations are performed to understand the in-situ processes that led to formation damage. Our findings suggest: (1) there are two possible scenarios that could lead to a positive total effective skin factor and permeability decline: partial penetration and formation damage; (2) analytical models indicate a positive total skin factor, contradicting results of a previous study suggesting that the well was mildly stimulated; (3) numerical simulation supports the formation damage hypothesis by matching the pressure buildup observed during the latter two brine injection tests; (4) several mechanical and chemical processes may have occurred during injection to clog the matrix/fracture system: anhydrite fines migration and/or calcite precipitation. We then make preventative suggestions for future GCS projects into carbonate reservoirs and remediation recommendations for GCS operation at the Kevin Dome.

54 ENVIRONMENTAL SCIENCES↗