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This Petrel project features geomechanical models that takes advantage of existing modeling work from PNNL and expands upon its framework to included overlying and underlying geologic zones. Where available, geomechanical logs were incorporated into these models. While the existing CO2 storage interval and caprock (Mt. Simon Ss and Eau Claire Shale) were finely layered by PNNL, the overlying layers were more coarsely layered to limit cell count.
The Wabash #1 well, drilled for the Wabash CarbonSAFE Project and located in Vigo County, Indiana, USA, was drilled in early 2020 as a stratigraphic test well to characterize and evaluate the basal Cambrian Mt. Simon Sandstone for carbon dioxide storage (TD=8750 ft; 2667 m). The Wabash #1 well is located along the eastern flank of a newly interpreted Cambrian aulacogen that occurs in western Indiana and eastern Illinois. Here we present 938 new detrital zircon U-Pb ages (LA-ICPMS) from early Cambrian sandstones sampled near the base of the well. A basalt lava flow was penetrated at ~8530 ft (2600 m) and has an 40 Ar/ 39 Ar age of 525.03 +/- 1.10 Ma, which represents the first known Cambrian crust in the Illinois Basin. The two sandstone samples from beneath the basalt are dominated by zircons derived from the Midcontinent Granite-Rhyolite terrane. The sandstone samples from above the basalt reflect a mixture of these locally derived Mazatzal and Granite-Rhyolite terrane zircons, but also distal Archean, Grenville, and Yavapai zircons. Each sample has small numbers of Cambrian zircons, which is consistent with those in basal Cambrian sandstones in other deep wells to the west. These early Cambrian detrital zircons and early Cambrian age of the basalt, combined with sediment thickness patterns permit the interpretation of the Illinois aulacogen, which formed during the final stage of Rodinian rifting.
The high-resolution infrared absorption spectra of the Atmospheric Trace Molecule Spectroscopy (ATMOS) experiment are utilized to derive vertical profiles of sulfate aerosol volume density and extinction coefficient. Following the eruption of Mt. Pinatubo in June 1991, the ATMOS spectra obtained on three Space Shuttle missions (1992, 1993, and 1994) provide a unique opportunity to study the global stratospheric sulfate aerosol layer shortly after a major volcanic eruption and periodically during the decay phase. Synthetic sulfate aerosol spectra are fit to the observed spectra, and a global fitting inversion routine is used to derive vertical profiles of sulfate aerosol volume density. Vertical profiles of sulfate aerosol volume density for the three missions over portions of the globe are presented, with the peak in aerosol volume density occurring from as low as 10 km (polar latitudes) to as high as 20 km (subtropical latitudes). Derived aerosol volume density is as high as 2-3.5 (mu)m(exp 3) per cubic centimeter +/-10% in 1992, decreasing to 0.2-0.5 (mu)m(exp 3) per cubic centimeter +/-20% in 1994, in agreement with other experiments. Vertical extinction profiles derived from ATMOS are compared with profiles from Improved Stratospheric And Mesospheric Sounder (ISAMS) and Cryogenic Limb Array Etalon Spectrometer (CLAES) that coincide in space and time and show good general agreement. The uncertainty of the ATMOS vertical profiles is similar to CLAES and consistently smaller than ISAMS at similar altitudes.
This paper presents an assessment of the evolutionary characteristics of the Mt. Pinatubo aerosol in the stratosphere as a result of the June 1991 eruption, which was monitored since its genesis with a ground-based backscatter lidar facility at the Jet Propulsion Laboratory.
Self-assembly of iron oxide nanoparticles (IONPs) into 1D chains is appealing, because of their biocompatibility and higher mobility compared to 2D/3D assemblies while traversing the circulatory passages and blood vessels for in vivo biomedical applications. In this work, parameters such as size, concentration, composition, and magnetic field, responsible for chain formation of IONPs in a dispersion as opposed to spatially confining substrates, are examined. In particular, the monodisperse 27 nm IONPs synthesized by an extended LaMer mechanism are shown to form chains at 4 mT, which are lengthened with applied field reaching 270 nm at 2.2 T. The chain lengths are completely reversible in field. Using a combination of scattering methods and reverse Monte Carlo simulations the formation of chains is directly visualized. The visualization of real-space IONPs assemblies formed in dispersions presents a novel tool for biomedical researchers. This allows for rapid exploration of the behavior of IONPs in solution in a broad parameter space and unambiguous extraction of the parameters of the equilibrium structures. Additionally, it can be extended to study novel assemblies formed by more complex geometries of IONPs.
Liquid crystalline elastomers (LCEs) are anisotropic soft materials capable of large dimensional changes when subjected to a stimulus. The magnitude and directionality of the stimuli-induced thermomechanical response is associated with the alignment of the LCE. Recent reports detail the preparation of LCEs by additive manufacturing (AM) techniques, predominately using direct ink write printing. Another AM technique, digital light process (DLP) 3D printing, has generated significant interest as it affords LCE free-forms with high fidelity and resolution. However, one challenge of printing LCEs using vat polymerization methods such as DLP is enforcing alignment. Here, we document the preparation of aligned, main-chain LCEs via DLP 3D printing using a 100 mT magnetic field. Systematic examination isolates the contribution of magnetic field strength, alignment time, and build layer thickness on the degree of orientation in 3D printed LCEs. Informed by this fundamental understanding, DLP is used to print complex LCE free-forms with through-thickness variation in both spatial orientations. Further, the hierarchical variation in spatial orientation within LCE free-forms is used to produce objects that exhibit mechanical instabilities upon heating. DLP printing of aligned LCEs opens new opportunities to fabricate stimuli-responsive materials in form factors optimized for functional use in soft robotics and energy absorption.
Chirality transfer from organic chiral molecules to lead halides is theorized as the origin of the strong Rashba-Dresselhaus effect causing large circular dichroism (CD) and circularly polarized luminescence (CPL) in metal halide perovskites (MHPs). In this report a concrete empirical evidence is provided that such strong CD and CPL can occur even in nonchiral 2D Ruddlesden-Popper perovskites (RPPs) (BA) 2 (MA) n-1 Pb n I 3n+1 (where MA = CH 3 NH 3 and BA = CH 3 (CH 2 ) 3 NH 3 ). The CD and CPL responses occurring at the excitonic transition of the MHPs are strongest (≈100 mdeg and 4.8%, respectively) when a single lead halide octahedral [PbI 6 ] 4- layer is repeatedly stacked between two nonchiral molecules BA + (n = 1). However, they are rapidly quenched as n increases. It is hypothesized that strong Rashba-Dresselhaus splitting in the 2D RPPs originates the strong CD and CPL signatures. Density functional theory calculations reveal that the large interlayer distortions in the inorganic layers at the organic/inorganic interface give rise to the strong Rashba-Dresselhaus splitting. A Rashba-Dresselhaus field of ≈600 and ≈50 mT for n = 1 and 2, respectively, is estimated by magnetic circular dichroism spectroscopy. The studies may have significant impact on designing 2D RPPs with large Rashba-Dresselhaus effects at room temperature for spintronic applications.
The coproduction of high-value anthocyanin extract in the cellulosic ethanol process would diversify the co-product market, increase revenue, and potentially improve the economics of the process. The high anthocyanin concentration in the cob and structural carbohydrates in residual stover make purple corn stover an attractive source for anthocyanin and ethanol coproduction. In this study, we aimed to develop simulation models for processes integrating ethanol production and anthocyanin extraction using purple corn stover, to evaluate their techno-economic feasibility, and to compare their performance with the conventional ethanol production process using corn stover. The annual ethanol production for plants processing 2000 MT dry feedstock / day was 148.6 million L/year for the integrated processes compared with 222.6 million L/year for the conventional process. Anthocyanin production in the modified processes using dilute acid-based and water-based anthocyanin extraction processes was 1779 and 1099 MT/year, respectively. Capital investments for the integrated processes ($\$448.1$ to $\$443.8$ million) were higher than the conventional process ($\$371.9$ million). Due to high revenue from anthocyanin extract, the ethanol production cost for the integrated process using acid-based anthocyanin extraction ($\$0.36$/L) was 34.5% lower than conventional ethanol production ($\$0.55$/L). The ethanol production cost for the integrated process using water-based anthocyanin extraction ($\$0.68$/L) was higher than conventional ethanol production due to low ethanol and anthocyanin yields. The minimum ethanol selling price for the integrated process using acid-based anthocyanin extraction ($\$0.65$/L) was also lower than the conventional process ($\$0.72$/L), indicating an improvement in economic performance.
Abstract Root phenotyping provides critical information to plant breeders for developing varieties with improved drought tolerance, greater root biomass, and greater nutrient use efficiency. Phenotyping roots in the natural environment is important for understanding the effect of the soil environment on root genotypic expressions. The goal of this work was to design and test a field‐scale mobile low‐field magnetic resonance imaging (LF‐MRI) Rhizotron that produces actionable root phenotyping data. We demonstrated this novel technology for root visualization and quantification using a LF‐MRI Rhizotron operating at 47 mT with two soil types. The LF‐MRI Rhizotron weights 453 kg, with a height of 90 cm, a diameter of 28 cm and an imaging field of view of 28 cm × 28 cm. The unit was operated in a Belk clay (Entic Hapluderts) and Weswood silt loam (Udifluventic Halustepts) generating 2‐D and 3‐D image data sets. The 2‐D image data had a collection time of 16.5 min per image at an image resolution of 2.2 mm per pixel. The 3‐D data had a collection time of 13 h per image with a 2.2 × 2.2 × 2.2 mm voxel resolution. Low‐field magnetic resonance imaging worked well for visualizing roots in moderate to high clay soils, demonstrating the potential for this technology; however, the broad application of this platform is hampered due to the prohibitively long scanning time to obtain 3‐D images. By increasing the field strength, and therefore the signal‐to‐noise ratio, faster scan times can enable a more useful system for root phenotyping.
By virtue of their native structures, tubulin dimers are protein building blocks that are naturally pre-programmed to assemble into cytoskeletal polymers known as microtubules (MTs). Here we demonstrate polycation-directed (i.e. electrostatically tunable) assembly of tubulins through tubulin protofilament conformational changes in the longitudinal and lateral directions, creating novel tubulin double helices and various tubular architectures. Synchrotron small angle X-ray scattering and transmission electron microscopy reveal a remarkable range of nanoscale assembly structures: single- and double-layered double-helix tubulin tubules. The phase transitions from MTs into the new assemblies are dependent on the size and concentration of polycations. Two characteristic scales that determine the number of observed phases are the size of polycation compared to the size of tubulin (≈4 nm) and MT diameter (≈25 nm). This work suggests the feasibility of “programmable breakdown” of protein nanotubes, tearing MTs into double-stranded tubulins and building up previously undiscovered nanostructures, by using polycations with scissor- and glue-like properties. Importantly, we define a new role of tubulins as two-dimensionally shape-controllable building blocks for novel supramolecular architectures. Furthermore, these findings provide insight into the design of protein-based functional materials, for example, as metallization templates for nanoscale electronic devices, kinesin motor-driving molecular screws, and anticancer drug delivery vehicles.
Numerous sessile drop and micro-computed tomography (micro-CT) studies have been conducted to quantify Geologic Carbon Storage formation wettability by measuring static contact angles (θ); however, the influence of pore geometry remains unknown. In this work, six sandstones (Bandera Brown, Berea, Bentheimer, Mt. Simon, Navajo, and Nugget) are used to measure θ using the two aforementioned experimental methods at identical testing conditions (45°C and 12.41 MPa). The range of θ measured at in situ conditions (micro-CT) exceeds those the range at ex situ (sessile drop method) conditions for all sandstones. However, when droplets with more representative in situ diameters are analyzed, θ averages show ex situ θ exceed those of in situ θ. Pore geometry does influence local θ, but the size of ex situ droplets relative to pore size appears to influence θ. This is an important to consider for future sessile drop studies used for analysis of CO 2 behavior in carbon storage reservoirs.
Application of a mild (60 mT), uniform magnetic field during short-term thermal treatment of kinetically retained, atomically disordered (paramagnetic) ε-MnAl was found to deliver a significant ~50 % increase in the formation of L1 0 atomically ordered (ferromagnetic) τ-MnAl product phase, compared to that produced by conventional (i.e., zero-field) annealing under identical thermal conditions. The magnetic field, applied in a passive closed-circuit configuration during annealing, induced significant changes in the structural, magnetic, and phase evolution of the material. Computational results based on electronic structure calculations demonstrate that the effective magnetic susceptibility of τ-MnAl is sensitive to the orientation, rather than the magnitude, of an applied magnetic field in the vicinity of the Curie temperature. The uniaxial magnetocrystalline anisotropy of the L1 0 structure is proposed to act as a filter for selective propagation of the population of τ-MnAl variants that are favorably aligned with the applied field. In this manner, crystallographic “gridlock” is alleviated that would otherwise arise from the coexistence of multiple, energetically equivalent τ-phase variants within the parent ε-phase matrix. These results confirm that static, low-magnitude magnetic field annealing is able to accelerate L1 0 atomic ordering in the MnAl system and likely can exert similar influences in relevant magnetic systems, facilitating efficient tailoring of structure-sensitive magnetic properties for the manufacture of magnetic materials.
Combined experimental and computational investigations of the CuNiFe spinodal system confirm that application of a mild magnetic field during thermal treatment alters elemental redistribution and the resulting microstructure, relative to that obtained from zero-field annealing. Spinodal decomposition of a Cu 40 Ni 42 Fe 18 alloy was initiated during thermal treatment at 773 K, conducted either under zero field or modest (60 mT) magnetic f ield conditions for up to 200 h. Periodic (~10 nm) chemical modulations into Cu-rich and NiFe-rich regions were observed under both conditions, with the amplitude and wavelength of the segregated regions increasing with treatment time. However, magnetic field annealing resulted in a more than twofold increase in the amplitude of elemental modulations relative to zero-field conditions – consistent with enhanced diffusional f luxes during spinodal decomposition – while the modulation wavelength remained largely unaffected. These microstructural differences are reflected in various extrinsic magnetic properties. In parallel, first-principles DFT calculations indicate that long-range ferromagnetic order, as induced by an applied magnetic field, substantially alters the strength and nature of atomic interactions, enhancing the thermodynamic instability of the CuNiFe solid solution. Collectively, these results suggest that incorporating a mild (millitesla-level) magnetic field – distinct from the strong (tesla-level) fields commonly used in prior studies – during thermal processing has the potential to deliver enhanced control of microstructures for targeted engineering outcomes.
Underground hydrogen storage will be essential to a hydrogen economy. This work focuses on the challenge of identifying and screening candidate storage systems, given the unique behavior of hydrogen in the subsurface. Here, we describe a resource assessment methodology and apply it to Alaska’s Cook Inlet region. Alaska provides an interesting case study because of its abundant renewable energy resources, relatively low energy demand, and isolated electrical grid. The assessment framework considers each site’s ability to (1) store a specific volume, (2) physically-contain the stored gas, and (3) limit biogeochemical activity. We estimate that reservoirs in the Cook Inlet area could theoretically store a total of 286 TWh (or 8.6 million tonnes [Mt]) in hydrogen working gas in 92 pools. This is likely sufficient to meet both local hydrogen demand and support an array of exportable products. We further identify seven pools that may be especially well-suited for hydrogen storage. Broadly, this work demonstrates a framework for regional resource assessments. On a finer scale, this work supports an early demonstration of porous–media hydrogen storage in the United States.
Here, we report here the synthesis and biological evaluation of darunavir derived HIV-1 protease inhibitors and their functional effect on enzyme inhibition and antiviral activity in MT-2 cell lines. The P2' 4-amino functionality was modified to make a number of amide derivatives to interact with residues in the S2' subsite of the HIV-1 protease active site. Several compounds exhibited picomolar enzyme inhibitory and low nanomolar antiviral activity. The X-ray crystal structure of the chloroacetate derivative bound to HIV-1 protease was determined. Interestingly, the active chloroacetate group converted to the acetate functionality during X-ray exposure. The structure revealed that the P2' carboxamide functionality makes enhanced hydrogen bonding interactions with the backbone atoms in the S2'-subsite.
Here, we describe here the design, synthesis, and X-ray structural studies of a new class of HIV-1 protease inhibitors containing 8-oxabicyclo[3.2.1]octanol-derived P2 ligands. We investigated the functional effect of these stereochemically defined fused-poly cyclic ligands on enzyme inhibition and antiviral activity in MT-2 cells. The tricyclic core of 8-oxabicyclo[3.2.1]octan-6-ol is designed to interact with the residues in the S2 subsite of HIV-1 protease. The syntheses of the ligands were carried out using the [5+2]-cycloaddition as the key step. Several inhibitors exhibited potent enzyme inhibitory activity. High resolution room-temperature X-ray structures of inhibitor-bound HIV-1 protease were determined. These structures provided important molecular insights for further design and optimization of inhibitor potency.
This paper presents the development of a new entropy-based feature selection method for identifying and quantifying impacts. Here, impacts are defined as statistically significant differences in spatio-temporal fields when comparing datasets with and without an external forcing in an Earth system model. Temporal feature selection is performed by first computing the cross-fuzzy entropy to quantify similarity of patterns between two datasets and then applying changepoint detection to identify regions of statistically constant entropy. The method is used to capture temperate north surface cooling from a 9-member simulation ensemble of the Mt. Pinatubo volcanic eruption, which injected 10 Tg of SO 2 into the stratosphere. The results estimate a mean difference decrease in near surface air temperature of -0.560 K with a 99% confidence interval between -0.864 K and -0.257 K between April and November of 1992, one year following the eruption. A sensitivity analysis with decreasing SO 2 injection revealed that the impact is statistically significant at 5 Tg but not at 3 Tg. Using identified features, a dependency graph model based on a 9-day lag had significantly fewer nodes than a graph based on monthly means. Furthermore, this demonstrates our method’s ability to perform dimension reduction while still uncovering source-to-impact pathways.
One concern for geologic CO 2 sequestration is the potential leakage of CO 2 or CO 2 -saturated brine containing trace metals into overlying aquifers, which poses the risk of adversely affecting underground sources of drinking water. In this work, rock and brine samples collected in the Illinois Basin – Decatur Project (IBDP), a large-scale geological CO 2 sequestration demonstration project in Decatur, Illinois, USA, as well as synthetic brine samples were used to understand the mobilization of trace metals as a result of CO 2 –rock–brine interactions under IBDP-specific conditions (50 °C and 20.6 MPa). Rock sample characterization indicated that, at the IBDP site, trace metal concentrations were greatest in cap rock samples from the Eau Claire Formation, compared with those from formations above and below this Formation. The natural brine samples collected from the Mt. Simon Sandstone reservoir were highly reducing and saline, with trace metal concentrations up to 680 times greater than the U.S. Environmental Protection Agency-prescribed drinking water standards. Batch leaching experiments indicated that both trace metal mobilization from rock and immobilization from the brine occurred when high-pressure CO 2 was introduced into the rock-brine system. The amounts of metals mobilized from the rock generally accounted for <5% of the total metals in the rock, but for some metals, including Ni, Pb, and Tl, up to 63% of the metals in the rock were mobilized to the brine. Leaching of trace metals into synthetic brines was different from that into the natural brine. The results of this study provided current information on the trace element sources and will help in risk simulations and experimental design to further evaluate potential impact of leakage on groundwater quality, which is important for future GCS projects to consider for monitoring and containment assurance purposes.