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Results for “heterogeneous formation”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Effects of Sodium and Magnesium Ions on the Photochemically Induced Heterogeneous Formation of Manganese Oxides and Their Structural Evolution

Manganese (Mn) oxides are abundant in aquatic and terrestrial environments, where they play significant roles in redox cycling and biological metabolisms. We recently observed that Mn oxides were homogeneously formed during the abiotic oxidation of Mn 2+ (aq) to Mn(IV) by O 2 •– via nitrate photolysis, at a rate comparable to that of biotic Mn oxide formation. On the other hand, for the heterogeneous formation of Mn oxides, the presence of a substrate can alter the required thermodynamic driving force, which may affect their crystalline phases and further influence the oxidative capability of redox cycling in environmental systems. However, little is known about the photochemically induced heterogeneous formation of Mn oxides on substrates. In this study, we investigated the heterogeneous formation of Mn oxides on a quartz substrate in the presence of two environmentally abundant cations, Na + and Mg 2+ . In contrast to homogeneously generated Mn oxides, the heterogeneously formed Mn oxides displayed faster crystalline phase evolutions and morphological changes over time. Additionally, the coexistence of Na + and Mg 2+ ions greatly affected the initial crystalline phases and the phase evolution, as well as the surface morphologies of the Mn oxides. Finally, these discoveries contribute to our understanding of how various Mn oxides form in nature and provide insights into the processes involved in manufacturing specific Mn oxide crystalline structures for engineering applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Effect of Formation Heterogeneity on CO 2 Dissolution in Subsurface Porous Media

Dissolution trapping is one of the most dominant mechanisms for the secure storage of CO 2 injected in porous subsurface formations saturated with brine. This trapping mechanism is enhanced by convective mixing, which occurs due to the gravitational instability between the different fluid layers in the aquifer. The reservoir permeability also plays a crucial role in the dissolution rate and overall fluid flow dynamics during the density-driven convection in porous media. Herein this study investigates the role of complex heterogeneity, i.e., irregular permeability distribution in CO 2 dissolution, using a novel experimental approach to create medium permeability heterogeneity in Hele–Shaw cells. Complex subsurface transport phenomena such as a preferential dissolution path, CO 2 sweep efficiency, changes in finger morphology, and CO 2 concentration distribution are visualized by creating heterogeneous media. Experimental results showed that reservoir permeability heterogeneity causes significant channeling effects and poor sweep efficiency. A scaling relationship between average finger growth rate (Gr) and permeability (k) was obtained as Gr [m s –1 ] = 266.8k [m 2 ] + 1.20 × 10 –6 . Furthermore, the mass of CO 2 dissolved is calculated using the spectrophotometric method to characterize the convective instability. The convective flux was analyzed by comparing the experimental dissolution flux with the theoretical diffusion flux, calculating a maximum Sherwood number of 6.8. The study’s findings improve the current understanding of the CO 2 convection morphology in heterogeneous media, allowing better assessment of long-term CO 2 storage.

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

Wellbore injectivity response to step-rate CO 2 injection: Coupled thermo-poro-elastic analysis in a vertically heterogeneous formation

Safe and permanent carbon geological storages require an elaborate analysis of geomechanical stability. Subsurface injection of CO 2 changes the local temperature and pore pressure and, further, alters the stress due to thermo-poro-elastic responses. A permanent CO 2 storage testing was conducted in the water leg of Cranfield reservoir in Mississippi, USA, where hosted CO 2 enhanced-oil recovery activities. During CO 2 injection, the injection rate was ramped up twice but the bottom-hole pressure did not increase with the imposed injection rates as expected. This unexpected field observation suggests the possibility of an open-mode fracture development at the injector. However, the injector response and potential fracture development have not been rigorously interpreted with detailed near-wellbore temperature and pore pressure change upon the CO 2 injection. In this study, we performed history matching of CO 2 injection using coupled thermo-poro-elastic reservoir simulation to examine the possibility of fracturing. We built a reservoir model including vertical heterogeneity in both petrophysical and geomechanical properties estimated from well-logging analysis and laboratory experiments. The simulation results show that CO 2 injection changes stresses and support the hypothesis of development of an open-mode fracture at the injector during the Cranfield test. The near-injector region exhibits a large temperature reduction up to 55 °C with ensuing effective horizontal stress reduction up to 9.1 MPa. However, a caprock integrity issue is unlikely because of the horizontal stress contrast within layers and low hydraulic communication with the injection zone. This work indicates that the injectant temperature should be considered in the design of high-rate CO 2 injector.

58 GEOSCIENCES↗
DOE OSTI2024

Influence of zwitterionic amphiphilic copolymers on heterogeneous gypsum formation: A promising approach for scaling resistance

Here, this study aims to investigate the influence of zwitterionic amphiphilic copolymers (ZACs) in the nucleation and growth of heterogeneous CaSO4 at the zwitterion-water interface, which is crucial for the prevention of mineral scaling and consequent downtime or suboptimal performance in industries like membrane desalination, heat exchangers, and pipeline transportation. In situ grazing incidence small angle X-ray Scattering (GISAXS), and quartz crystal microbalance with dissipation (QCM-D) techniques were used to analyze the evolution of CaSO 4 particles on two new ZAC coatings: poly-(trifluoroethyl methacrylate-random-sulfobetaine methacrylate) (PTFEMA-r-SBMA, or PT:SBMA) and poly(trifluoroethyl methacrylate-random-2-methacryloyloxyethyl phosphorylcholine) (PTFEMA-r-MPC, or PT:MPC). The results showed that PT:MPC coatings promoted nucleation but inhibited crystal growth, resulting in slower overall reaction kinetics on PT:MPC coatings compared to PT:SBMA coatings. Interfacial interactions involving the substrates, sulfate minerals, and ions were examined, revealing that calcium ion adsorption, primarily governed by electrostatic attraction, played a crucial role in the nucleation and growth processes on both ZAC coatings. The crystal characterization revealed a phase transition from bassanite to gypsum on both ZAC coatings, suggesting that these zwitterionic materials can influence the mineral phase of heterogeneously formed CaSO 4 crystals. These findings enhance our understanding of the fundamental mechanisms underlying heterogeneous CaSO 4 scaling in the presence of zwitterionic materials.

42 ENGINEERING↗
DOE OSTI2020

Double Membrane Formation in Heterogeneous Vesicles

Lipids are capable of forming a variety of structures, including multi-lamellar vesicles. Layered lipid membranes are found in cell organelles, such as autophagosomes and mitochondria. Here, we present a mechanism for the formation of a double-walled vesicle (i.e., two lipid bilayers) from a unilamellar vesicle through the partitioning and phase separation of a small molecule. Using molecular dynamics simulations, we show that double membrane formation proceeds via a nucleation and growth process – i.e., after a critical concentration of the small molecules, a patch of double membrane nucleates and grows to cover the entire vesicle. In this paper, we discuss the implications of this mechanism and theoretical approaches for understanding the evolution and formation of double membranes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Impact of Rheology Models on Horizontal Well Polymer Flooding in a Heavy Oil Reservoir on Alaska North Slope: A Simulation Study

Polymer rheology can have either a positive or a negative effect on polymer flooding performance under varied circumstances. Many researchers have studied the effect of polymer rheology in a vertical well, but no field scale studies have been conducted to investigate whether polymer rheology is beneficial to polymer flooding in heavy oil reservoirs developed by horizontal wells. In this paper, we conducted a numerical simulation study to examine the effect of HPAM polymer rheology on a polymer flooding pilot, which is the first-ever project conducted on a heavy oil reservoir from Alaska North Slope (ANS) developed by horizontal wells. Three rheology types were considered in the study including the apparent viscosity measured during coreflooding of using a HPAM polymer, the bulk viscosity measured with a viscometer, and a Newtonian flow model. The results suggest that using the bulk viscosity in simulation underestimates the conformance control and the water-oil-ratio reduction capability of the HPAM polymer solution. When the apparent viscosity is used, the incremental oil and sweep were largely increased, and the optimal recovery period of polymer flooding was extended greatly, especially for the heterogeneous formations. Therefore, the rheology type of polymer plays a significant role in the incremental oil recovery and injection profile of the horizontal well system given the pilot test conditions. This study has provided practical guidance to field operators for the ongoing polymer flooding pilot on ANS and will also provide valuable information for other polymer projects conducted in similar conditions.

Leng, Jianqiao↗
DOE OSTI2020

Model bias in simulating major chemical components of PM 2.5 in China

High concentrations of PM 2.5 (particulate matter with an aerodynamic diameter less than 2.5 µm) in China have caused severe visibility degradation. Accurate simulations of PM 2.5 and its chemical components are essential for evaluating the effectiveness of pollution control strategies and the health and climate impacts of air pollution. In this study, we compared the GEOS-Chem model simulations with comprehensive datasets for organic aerosol (OA), sulfate, nitrate, and ammonium in China. Model results are evaluated spatially and temporally against observations. The new OA scheme with a simplified secondary organic aerosol (SOA) parameterization significantly improves the OA simulations in polluted urban areas, highlighting the important contributions of anthropogenic SOA from semivolatile and intermediate-volatility organic compounds. The model underestimates sulfate and overestimates nitrate for most of the sites throughout the year. More significant underestimation of sulfate occurs in winter, while the overestimation of nitrate is extremely large in summer. The model is unable to capture some of the main features in the diurnal pattern of the PM 2.5 chemical components, suggesting inaccuracies in the presented processes. Potential model adjustments that may lead to a better representation of the boundary layer height, the precursor emissions, hydroxyl radical concentrations, the heterogeneous formation of sulfate and nitrate, and the wet deposition of nitric acid and nitrate have been tested in the sensitivity analysis. The results show that uncertainties in chemistry perhaps dominate the model biases. The proper implementation of heterogeneous sulfate formation and the good estimates of the concentrations of sulfur dioxide, hydroxyl radical, and aerosol liquid water are essential for the improvement of the sulfate simulation. The update of the heterogeneous uptake coefficient of nitrogen dioxide significantly reduces the modeled concentrations of nitrate. However, the large overestimation of nitrate concentrations remains in summer for all tested cases. The possible bias in the chemical production and the wet deposition of nitrate cannot fully explain the model overestimation of nitrate, suggesting issues related to the atmospheric removal of nitric acid and nitrate. A better understanding of the atmospheric nitrogen budget, in particular, the role of the photolysis of particulate nitrate, is needed for future model developments. Moreover, the results suggest that the remaining underestimation of OA in the model is associated with the underrepresented production of SOA.

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

Process-Specific Effects of Sulfate on CaCO 3 Formation in Environmentally Relevant Systems

Additives, such as ions, small molecules, and macromolecules, have been found to regulate the formation of CaCO 3 and control its morphologies and properties. However, a single additive usually affects dominantly one process in CaCO 3 's formation and is seldom found to significantly affect multiple CaCO 3 formation processes. In this work, we used in situ grazing incidence X-ray techniques to observe the heterogeneous formation of CaCO 3 and found that a series of formation processes (i.e., nucleation, growth, and Ostwald ripening) were modulated by sulfate. In the nucleation process, increased interfacial free energy and bulk free energy cooperatively increased the nucleation barrier and decreased nucleation rates. In the growth process, sulfate reduced the electrostatic repulsion between CaCO 3 precursors and nuclei, promoting CaCO 3 growth. This influence on the growth counteracted the inhibition effect in the nucleation process, causing a nearly 100% increase in the volume of heterogeneously formed CaCO 3 . Meanwhile, adsorbed sulfate on CaCO 3 nuclei may poison the surface of smaller CaCO 3 nuclei, inhibiting Ostwald ripening. These revealed sulfate's active roles in controlling CaCO 3 formation advance our understanding of sulfate-incorporated biomineralization and scaling phenomena in natural and engineered aquatic environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Seismic Diffusivity and the Influence of Heterogeneity on Injection‐Induced Seismicity

Abstract The spatiotemporal patterns of injection‐induced seismicity (IIS) are commonly interpreted with the concept of a triggering front, which propagates in a diffusion‐like manner with an associated diffusivity parameter. Here, we refer to this diffusivity as the “seismic diffusivity.” Several previous studies implicitly assume that seismic diffusivity is equivalent to the effective hydraulic diffusivity of the subsurface, which describes the behavior of the mean pressure field in heterogeneous porous media. Seismicity‐based approaches for hydraulic characterization or simulations of IIS using domains of homogeneous equivalent porous media are implicitly based on this assumed equivalence. However, seismicity is expected to propagate with the threshold triggering pressure, and thus not be controlled by the evolution of the mean pressure field. We present numerical simulations of fluid injection to compare the seismic and effective hydraulic diffusivities in heterogeneous formations (including fractured rock). The numerical model combines uncoupled, linear pressure diffusion with the Mohr‐Coulomb failure criterion to simulate IIS. We demonstrate that connected pathways of relatively high hydraulic diffusivity in heterogeneous media (particularly in fractured rock domains) allow the threshold triggering pressure to propagate more rapidly than predicted by the effective hydraulic diffusivity. As a result, the seismic diffusivity is greater than the effective hydraulic diffusivity in heterogeneous porous media, possibly by an order of magnitude or more. Additionally, we present a case study of IIS near Soultz‐sous‐Forêts where seismic diffusivity is found to be at least one order of magnitude larger than the effective hydraulic diffusivity.

Haagenson, Ryan↗
DOE OSTI2025

Operando Infrared Nanospectroscopy of the Silicon/Electrolyte Interface during Initial Stages of Solid-Electrolyte-Interphase Layer Formation

The solid electrolyte interphase (SEI) is a critical component in Li-ion batteries; however, its nanoscale structure and composition and unstable nature make it difficult to characterize and ascertain primary functional mechanisms. We use operando nanoscale Fourier transform infrared spectroscopy (nano-FTIR) with a broadband synchrotron IR source to study the SEI formation on a thin-film Si electrode at nanometer-scale spatial resolution as a function of time and voltage. By probing the Si/carbonate electrolyte interface through a 25 nm-thick amorphous Si window/electrode, we detect molecular vibrational modes within a 10s of nanometers region adjacent to the Si surface and observe that PF6 – anions react to form LiF at 0.5 V. Spatially resolved nano-FTIR spectra showcase subtle nanoscale heterogeneities in the initial solid/liquid interface and the resulting deposited LiF. With its nanoscale resolution and high chemical specificity, operando nano-FTIR provides unique insights into the dynamics and heterogeneous formation of SEIs and opens opportunities for connecting nanoscale interfacial properties to bulk performance metrics.

Dopilka, Andrew↗
DOE OSTI2025

Multi-seasonal measurements of the ground-level atmospheric ice-nucleating particle abundance on the North Slope of Alaska

Atmospheric ice-nucleating particles (INPs) are an important subset of aerosol particles that are responsible for the heterogeneous formation of ice crystals. INPs modulate the arctic cloud phase (liquid vs. ice), resulting in implications for radiative feedbacks. The number of arctic INP studies investigating specific INP episodes or sources increased recently. However, existing studies are based on short-duration field data, and long-term datasets are lacking. Continuous, long-term measurements are key to determining the abundance and variability of ambient arctic INPs and constraining aerosol–cloud interactions, e.g., to verify and/or improve simulations of mixed-phase clouds. Here, we present a new long-duration INP dataset from the Arctic: 2 years of predominantly immersion-mode INP concentrations (n INP ) measured continuously at the National Oceanic and Atmospheric Administration's Barrow Atmospheric Baseline Observatory (BRW) on the North Slope of Alaska. A portable ice nucleation experiment chamber (PINE-03), which simulates adiabatic expansion cooling, was used to directly measure the ground-level INP abundance with an approximately 12 min time resolution from October 2021 to December 2023. We document PINE-03 n INP measurements as well as estimated ice nucleation active surface site density (n s ) over a wide range of heterogeneous freezing temperatures from −16 to −31 °C from which we introduce new season-specific parameterizations suitable for modeling mixed-phase clouds. Collocated aerosol and meteorological data were analyzed to assess the correlation between ambient n INP , air mass origin region, and meteorological variability. Our findings suggest (1) very high freezing efficiency of INPs across the measured temperatures (n s ≈ 2×10 8 –10 10 m −2 for −16 to −31 °C), which is a factor of 10–1000 times greater efficiency as compared to that found in the previous mid-latitude INP measurements in fall using the same instrument; (2) surprisingly high n INP (≥ 1 L −1 at −25 °C) for the examined temperatures throughout the year that were not measured by PINE-03 at other sites; and (3) high n INP in spring, possibly related to arctic haze episodes. Relatively low concentrations of aerosol surface area and contrasting high-INP concentrations at BRW relative to mid-latitude sites are the possible reasons for the observed high freezing efficiency.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Time-lapse seismic data inversion for estimating reservoir parameters using deep learning

Geologic carbon sequestration involves the injection of captured carbon dioxide ([Formula: see text]) into subsurface formations for long-term storage. The movement and fate of the injected [Formula: see text] plume is of great concern to regulators because monitoring helps to identify potential leakage zones and determines the possibility of safe long-term storage. To address this concern, we design a deep-learning framework for [Formula: see text] saturation monitoring to determine the geologic controls on the storage of the injected [Formula: see text]. We use different combinations of porosities and permeabilities for a given reservoir to generate saturation and velocity models. We train the deep-learning model with a few time-lapse seismic images and their corresponding changes in saturation values for a particular [Formula: see text] injection site. The deep-learning model learns the mapping from the change in the time-lapse seismic response to the change in [Formula: see text] saturation during the training phase. We then apply the trained model to data sets comprising different time-lapse seismic image slices (corresponding to different time instances) generated using different porosity and permeability distributions that are not part of the training to estimate the [Formula: see text] saturation values along with the plume extent. Our algorithm provides a deep-learning assisted framework for the direct estimation of [Formula: see text] saturation values and plume migration in heterogeneous formations using the time-lapse seismic data. Our method improves the efficiency of time-lapse inversion by streamlining the large number of intermediate steps in the conventional time-lapse inversion workflow. This method also helps to incorporate the geologic uncertainty for a given reservoir by accounting for the statistical distribution of porosity and permeability during the training phase. Tests on different examples verify the effectiveness of our approach.

Geochemistry & Geophysics↗
DOE OSTI2025

Characterization of in-situ and ex-situ ion-irradiated additively manufactured 316L and 316H stainless steels

Additively manufactured (AM) 316 stainless steel (SS) differs from its wrought counterpart in its unique dislocation cell structure and the presence of segregation and oxide particles at the cell walls. This work investigated the evolution of the microstructure in laser powder bed fusion (LPBF) 316L and 316H SS under in-situ 1 MeV Kr ion irradiation at 600 °C to 5 dpa, and ex-situ 4 MeV Ni ion irradiation at 300 °C and 600 °C from 0.2 dpa to 10 dpa, with a dose rate for all experiments of 10 -3 dpa/s. The results reveal that the dislocation cell structure results in heterogeneous formation of dislocation loops and voids, particularly at 600 °C, where loops tend to form within the cell interiors while voids form at the cell boundaries. LPBF 316H has a reduced level of swelling compared to LPBF 316L due to prolonged incubation. Energy Dispersive X-ray Spectroscopy (EDS) mapping indicates Ni and Si segregation at void surfaces due to radiation-induced segregation. At 300 °C, where voids are absent, the distribution of dislocation loops and stacking fault tetrahedra appears to be uniform. Dislocation cell structures mostly disappeared by 2 dpa for all conditions in this work. M 23 C 6 carbides were observed in LPBF 316H at 600 °C as early as 0.2 dpa, but not in LPBF 316L. Nanoindentation was performed to obtain the hardness of irradiated materials. In conclusion, this work illustrated the influence of additive manufacturing processes on microstructure evolution under irradiation, revealing the differences as well as the similarities as compared with wrought 316 SS, and the AM-related phenomenon that can potentially occur under neutron irradiation in nuclear reactors.

36 - MATERIALS SCIENCE↗
DOE OSTI2020

The effect of annealing on optical transmittance and structure of ZLANI fluorozirconate glass thin films

In this work, we report the effect of thermal annealing on structure, composition, optical transmittance and thickness of a novel fluorozirconate glass (ZLANI) containing Zr, La, Al, Na and In fluorides. In this work, pulsed laser depo- sition was used to grow thin films of ZLANI, and thermal annealing at different temperatures was performed on the films. Annealing did not change the composition, but a clear structural evolution of the ZLANI glass was observed by transmission electron microscopy (TEM), showing that we can control microstructure independent of composition. An increase in transmittance after the film was subject to a 100 °C thermal anneal was ascribed to the removal of defects and structural relaxation in the amorphous state. Following an anneal of 200 °C, the transmittance decreases due to heterogeneous formation of crystalline nuclei and changes in the local bonding. After the final annealing at 300 °C, a wider-scale crystallization occurred, with some major crystal phases formed as Zr 2 F 8 (H 2 O) 6 and ZrO 2 , which alters the shape of the transmittance curve. The crystalline content of the crystal phases that form in the annealed films was quantified using hollow cone dark field TEM imaging. The 100 °C or 200 °C annealing decreases the film thickness by inducing structural relaxation and densification of the amorphous films, while the thickness increase of the 300 °C annealed film resulted from the formed large crystals. These results provide insights for the design of multilayer nanocomposites with a ZLANI glass matrix, which have potential applications as up-/down-conversion luminescent materials and X-ray storage phosphors.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A higher-order finite element reactive transport model for unstructured and fractured grids

Abstract This work presents a new reactive transport framework that combines a powerful geochemistry engine with advanced numerical methods for flow and transport in subsurface fractured porous media. Specifically, the PhreeqcRM interface (developed by the USGS) is used to take advantage of a large library of equilibrium and kinetic aqueous and fluid-rock reactions, which has been validated by numerous experiments and benchmark studies. Fluid flow is modeled by the Mixed Hybrid Finite Element (FE) method, which provides smooth velocity fields even in highly heterogenous formations with discrete fractures. A multilinear Discontinuous Galerkin FE method is used to solve the multicomponent transport problem. This method is locally mass conserving and its second order convergence significantly reduces numerical dispersion. In terms of thermodynamics, the aqueous phase is considered as a compressible fluid and its properties are derived from a Cubic Plus Association (CPA) equation of state. The new simulator is validated against several benchmark problems (involving, e.g., Fickian and Nernst-Planck diffusion, isotope fractionation, advection-dispersion transport, and rock-fluid reactions) before demonstrating the expanded capabilities offered by the underlying FE foundation, such as high computational efficiency, parallelizability, low numerical dispersion, unstructured 3D gridding, and discrete fraction modeling.

58 GEOSCIENCES↗