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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Two‐Dimensional (2D) or Quasi‐2D Superstructures from DNA‐Coated Colloidal Particles

Abstract This contribution describes the synthesis of colloidal di‐patch particles functionalized with DNA on the patches and their assembly into colloidal superstructures via cooperative depletion and DNA‐mediated interactions. The assembly into flower‐like Kagome, brick‐wall like monolayer, orthogonal packed single or double layers, wrinkled monolayer, and colloidal honeycomb superstructures can be controlled by tuning the particles’ patch sizes and assembly conditions. Based on these experimental results, we generate an empirical phase diagram. The principles revealed by the phase diagram provide guidance in the design of two‐dimensional (2D) materials with desired superstructures. Our strategy might be translatable to the assembly of three‐dimensional (3D) colloidal structures.

Liu, Mingzhu↗
DOE OSTI2021

Resilience of terrestrial and aquatic fauna to historical and future wildfire regimes in western North America

Wildfires in many western North American forests are becoming more frequent, larger, and severe, with changed seasonal patterns. In response, coniferous forest ecosystems will transition toward dominance by fire-adapted hardwoods, shrubs, meadows, and grasslands, which may benefit some faunal communities, but not others. We describe factors that limit and promote faunal resilience to shifting wildfire regimes for terrestrial and aquatic ecosystems. We highlight the potential value of interspersed nonforest patches to terrestrial wildlife. Similarly, we review watershed thresholds and factors that control the resilience of aquatic ecosystems to wildfire, mediated by thermal changes and chemical, debris, and sediment loadings. We present a 2-dimensional life history framework to describe temporal and spatial life history traits that species use to resist wildfire effects or to recover after wildfire disturbance at a metapopulation scale. The role of fire refuge is explored for metapopulations of species. In aquatic systems, recovery of assemblages postfire may be faster for smaller fires where unburned tributary basins or instream structures provide refuge from debris and sediment flows. We envision that more-frequent, lower-severity fires will favor opportunistic species and that less-frequent high-severity fires will favor better competitors. Along the spatial dimension, we hypothesize that fire regimes that are predictable and generate burned patches in close proximity to refuge will favor species that move to refuges and later recolonize, whereas fire regimes that tend to generate less-severely burned patches may favor species that shelter in place. Looking beyond the trees to forest fauna, we consider mitigation options to enhance resilience and buy time for species facing a no-analog future.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Quantifying leaf symptoms of sorghum charcoal rot in images of field‐grown plants using deep neural networks

Abstract Charcoal rot of sorghum (CRS) is a significant disease affecting sorghum crops, with limited genetic resistance available. The causative agent, Macrophomina phaseolina (Tassi) Goid, is a highly destructive fungal pathogen that targets over 500 plant species globally, including essential staple crops. Utilizing field image data for precise detection and quantification of CRS could greatly assist in the prompt identification and management of affected fields and thereby reduce yield losses. The objective of this work was to implement various machine learning algorithms to evaluate their ability to accurately detect and quantify CRS in red‐green‐blue images of sorghum plants exhibiting symptoms of infection. EfficientNet‐B3 and a fully convolutional network emerged as the top‐performing models for image classification and segmentation tasks, respectively. Among the classification models evaluated, EfficientNet‐B3 demonstrated superior performance, achieving an accuracy of 86.97%, a recall rate of 0.71, and an F1 score of 0.73. Of the segmentation models tested, FCN proved to be the most effective, exhibiting a validation accuracy of 97.76%, a recall rate of 0.68, and an F1 score of 0.66. As the size of the image patches increased, both models’ validation scores increased linearly, and their inference time decreased exponentially. This trend could be attributed to larger patches containing more information, improving model performance, and fewer patches reducing the computational load, thus decreasing inference time. The models, in addition to being immediately useful for breeders and growers of sorghum, advance the domain of automated plant phenotyping and may serve as a foundation for drone‐based or other automated field phenotyping efforts. Additionally, the models presented herein can be accessed through a web‐based application where users can easily analyze their own images.

Gonzalez, Emmanuel M.↗
DOE OSTI2016

De Sitter Space Without Dynamical Quantum Fluctuations

Here, we argue that, under certain plausible assumptions, de Sitter space settles into a quiescent vacuum in which there are no dynamical quantum fluctuations. Such fluctuations require either an evolving microstate, or time-dependent histories of out-of-equilibrium recording devices, which we argue are absent in stationary states. For a massive scalar field in a fixed de Sitter background, the cosmic no-hair theorem implies that the state of the patch approaches the vacuum, where there are no fluctuations. Furthermore, we postulate that an analogous conclusion holds whenever a patch of de Sitter is embedded in a larger theory with an infinite-dimensional Hilbert space, including semiclassical quantum gravity with false vacua or complementarity in theories with at least one Minkowski vacuum. This reasoning provides an escape from the Boltzmann brain problem in such theories. It also implies that vacuum states do not uptunnel to higher-energy vacua and that perturbations do not decohere while slow-roll inflation occurs, suggesting that eternal inflation is much less common than often supposed. On the other hand, if a de Sitter patch is a closed system with a finite-dimensional Hilbert space, there will be Poincaré recurrences and dynamical Boltzmann fluctuations into lower-entropy states. Our analysis does not alter the conventional understanding of the origin of density fluctuations from primordial inflation, since reheating naturally generates a high-entropy environment and leads to decoherence, nor does it affect the existence of non-dynamical vacuum fluctuations such as those that give rise to the Casimir effect.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Structure-activity relationships of ω-Agatoxin IVA in lipid membranes

To analyze structural features of ω-Aga IVA, a gating modifier toxin from spider venom, we here investigated the NMR solution structure of ω-Aga IVA within DPC micelles. Under those conditions, the Cys-rich central region of ω-Aga IVA still retains the inhibitor Cys knot motif with three short antiparallel β-strands seen in water. However, {sup 15}N HSQC spectra of ω-Aga IVA within micelles revealed that there are radical changes to the toxin's C-terminal tail and several loops upon binding to micelles. The C-terminal tail of ω-Aga IVA appears to assume a β-turn like conformation within micelles, though it is disordered in water. Whole-cell patch clamp studies with several ω-Aga IVA analogs indicate that both the hydrophobic C-terminal tail and an Arg patch in the core region of ω-Aga IVA are critical for Cav2.1 blockade. These results suggest that the membrane environment stabilizes the structure of the toxin, enabling it to act in a manner similar to other gating modifier toxins, though its mode of interaction with the membrane and the channel is unique. - Highlights: • The NMR structure of ω-Aga IVA in DPC micelles is determined. • ω-Aga IVA stabilized its C-terminal tail with a β-turn structure within micelles. • Both the C-terminal tail and Arg patch play a crucial role for blocking Cav2.1.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Orbital-enriched flat-top partition of unity method for the Schrödinger eigenproblem

Quantum mechanical calculations require the repeated solution of a Schrödinger equation for the wavefunctions of the system, from which materials properties follow. Recent work has shown the effectiveness of enriched finite element type Galerkin methods at significantly reducing the degrees of freedom required to obtain accurate solutions. However, time to solution has been adversely affected by the need to solve a generalized rather than standard eigenvalue problem and the ill-conditioning of associated system matrices. In this work, we address both issues by proposing a stable and efficient orbital-enriched partition of unity method to solve the Schrödinger boundary-value problem in a parallelepiped unit cell subject to Bloch-periodic boundary conditions. In the proposed partition of unity method, the three-dimensional domain is covered by overlapping patches, with a compactly-supported weight function associated with each patch. A key ingredient in our approach is the use of non-negative weight functions that possess the flat-top property, i.e., each weight function is identically equal to unity over some finite subset of its support. This flat-top property provides a pathway to devise a stable approximation over the whole domain. On each patch, we use $p$th degree orthogonal (Legendre) polynomials that ensure $p$th order completeness, and in addition include eigenfunctions of the radial Schrödinger equation. Furthermore, we adopt a variational lumping approach to construct a (block-)diagonal overlap matrix that yields a standard eigenvalue problem for which there exist efficient eigensolvers. The accuracy, stability, and efficiency of the proposed method is demonstrated for the Schrödinger equation with a harmonic potential as well as a localized Gaussian potential. In conclusion, we show that the proposed approach delivers optimal rates of convergence in the energy, and the use of orbital enrichment significantly reduces the number of degrees of freedom for a given desired accuracy in the energy eigenvalues while the stability of the enriched approach is fully maintained.

42 ENGINEERING↗
DOE OSTI2017

Degradation of natural habitats by roads: Comparing land-take and noise effect zone

Roads may act as barriers, negatively influencing the movement of animals, thereby causing disruption in landscapes. Roads cause habitat loss and fragmentation not only through their physical occupation, but also through traffic noise. The aim of this study is to provide a method to quantify the habitat degradation including habitat loss and fragmentation due to road traffic noise and to compare it with those of road land-take. Two types of fragmentation effects are determined: structural fragmentation (based on road land-take only), and functional fragmentation (noise effect zone fragmentation, buffer using a threshold of 40 dB). Noise propagation for roads with a traffic volume of more than 1000 vehicles per day was simulated by Calculation of Road Traffic Noise (CRTN) model. Habitat loss and fragmentation through land-take and noise effect zone were calculated and compared in Zagros Mountains in western Iran. The study area is characterized by three main habitat types (oak forest, scattered woodland and temperate grassland) which host endangered and protected wildlife species. Due to topographic conditions, land cover type, and the traffic volume in the region, the noise effect zone ranged from 50 to 2000 m which covers 18.3% (i.e. 516,929.95 ha) of the total study area. The results showed that the habitat loss due to noise effect zone is dramatically higher than that due to road land-take only (35% versus 1.04% of the total area). Temperate grasslands lost the highest proportion of the original area by both land-take and noise effect zone, but most area was lost in scattered woodland as compared to the other two habitat types. The results showed that considering the noise effect zone for habitat fragmentation resulted in an increase of 25.8% of the area affected (316,810 ha) as compared to using the land-take only (555,874 ha vs. 239,064 ha, respectively). The results revealed that the degree of habitat fragmentation is increasing by considering the noise effect zone. We conclude that, although the roads are breaking apart the patches by land-take, road noise not only dissects habitat patches but takes much larger proportions of or even functionally eliminates entire patches.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Nonlocal Means Denoising of Self-Gated and k-Space Sorted 4-Dimensional Magnetic Resonance Imaging Using Block-Matching and 3-Dimensional Filtering: Implications for Pancreatic Tumor Registration and Segmentation

Purpose: To denoise self-gated k-space sorted 4-dimensional magnetic resonance imaging (SG-KS-4D-MRI) by applying a nonlocal means denoising filter, block-matching and 3-dimensional filtering (BM3D), to test its impact on the accuracy of 4D image deformable registration and automated tumor segmentation for pancreatic cancer patients. Methods and Materials: Nine patients with pancreatic cancer and abdominal SG-KS-4D-MRI were included in the study. Block-matching and 3D filtering was adapted to search in the axial slices/frames adjacent to the reference image patch in the spatial and temporal domains. The patches with high similarity to the reference patch were used to collectively denoise the 4D-MRI image. The pancreas tumor was manually contoured on the first end-of-exhalation phase for both the raw and the denoised 4D-MRI. B-spline deformable registration was applied to the subsequent phases for contour propagation. The consistency of tumor volume defined by the standard deviation of gross tumor volumes from 10 breathing phases (σ-GTV), tumor motion trajectories in 3 cardinal motion planes, 4D-MRI imaging noise, and image contrast-to-noise ratio were compared between the raw and denoised groups. Results: Block-matching and 3D filtering visually and quantitatively reduced image noise by 52% and improved image contrast-to-noise ratio by 56%, without compromising soft tissue edge definitions. Automatic tumor segmentation is statistically more consistent on the denoised 4D-MRI (σ-GTV = 0.6 cm{sup 3}) than on the raw 4D-MRI (σ-GTV = 0.8 cm{sup 3}). Tumor end-of-exhalation location is also more reproducible on the denoised 4D-MRI than on the raw 4D-MRI in all 3 cardinal motion planes. Conclusions: Block-matching and 3D filtering can significantly reduce random image noise while maintaining structural features in the SG-KS-4D-MRI datasets. In this study of pancreatic tumor segmentation, automatic segmentation of GTV in the registered image sets is shown to be more consistent on the denoised 4D-MRI than on the raw 4D-MRI.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

Influence of trimethylaluminum predoses on the growth morphology, film-substrate interface, and microstructure of MOCVD-grown AlN on (1 1 1)Si

Aluminum nitride (AlN) was deposited on (1 1 1) silicon by metalorganic chemical vapor deposition after varied trimethylaluminum “predoses”. Growth morphologies, film-substrate interfaces, and film microstructures were examined using scanning electron microscopy, atomic force microscopy, X-ray diffraction, and transmission electron microscopy. In samples grown with predoses, lateral growth was observed over faceted “patches” formed during the predose. Three-dimensional growth was observed to seed from small islands on the surface of these patches and eventually overgrow them. The three-dimensional growth mode was similar to that observed when AlN was grown without a predose, resulting in similar morphologies in all films, regardless of predose, after the islands coalesced. The AlN-silicon interface was found to be predominantly amorphous when no predose was used. However, narrow regions were observed over which the film was in atomic registry with the substrate. This indicates AlN nucleates in epitaxy with the substrate and amorphous silicon nitride forms between nucleation sites due to ammonia exposure. Films grown with predoses had structurally abrupt interfaces, suggesting aluminum within the observed patch features inhibits the reaction between ammonia and silicon at the onset of growth. A structure distinct from both wurtzite AlN and diamond cubic silicon was observed at the substrate interface in films grown with a predose, consistent with either zinc blende AlN or a strained Si/Al alloy. A mosaic microstructure was observed in all films, grown with or without predoses, which consisted of sub-boundaries formed by clusters of threading dislocations. Finally, threading dislocations, separated by hundreds of nanometers, were found to be tilted along common directions, providing evidence for a dislocation bending mechanism possibly enhanced by the predose.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Radiation hot spot formation on UF 6 30B cylinders

The accurate material accountancy of a country's enriched uranium hexafluoride (UF 6 ) stockpiles is imperative to the International Atomic Energy Agency (IAEA) for determining appropriate material safeguards. Uranium hexafluoride is typically stored in large cylinders with enrichment verification typically performed with a NaI gamma detector using the enrichment meter method. This approach for calculating enrichment assumes that the UF 6 is homogeneous inside the cylinder. Here, the measurements and tests presented in this manuscript show that the UF 6 in cylinders left outside in the elements can experience fractionation, leading to inhomogeneity, and subsequent development of radiation hot spots. These hot spot locations can produce errant enrichment measurements. In dark-colored cylinders that experience significant surface heating from the sun, UF 6 sublimates off the cylinder walls, leaving only the uranium daughter products in a horizontal patch (stripe) along the cylinder's midline. This daughter patch is hypothesized to be the source of the radiation hot spots. The patch forms during the summer and tends to decay away during the winter, when solar intensity and temperatures are reduced.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Nuclear import of cutaneous beta genus HPV8 E7 oncoprotein is mediated by hydrophobic interactions between its zinc-binding domain and FG nucleoporins

We have previously discovered and characterized the nuclear import pathways for the E7 oncoproteins of mucosal alpha genus HPVs, type 16 and 11. Here we investigated the nuclear import of cutaneous beta genus HPV8 E7 protein using confocal microscopy after transfections of HeLa cells with EGFP-8E7 and mutant plasmids and nuclear import assays in digitonin-permeabilized HeLa cells. We determined that HPV8 E7 contains a nuclear localization signal (NLS) within its zinc-binding domain that mediates its nuclear import. Furthermore, we discovered that a mostly hydrophobic patch {sub 65}LRLFV{sub 69} within the zinc-binding domain is essential for the nuclear import and localization of HPV8 E7 via hydrophobic interactions with the FG nucleoporins Nup62 and Nup153. Substitution of the hydrophobic residues within the {sub 65}LRLFV{sub 69} patch to alanines, and not R66A mutation, disrupt the interactions between the 8E7 zinc-binding domain and Nup62 and Nup153 and consequently inhibit nuclear import of HPV8 E7. - Highlights: • HPV8 E7 has a cNLS within its zinc-binding domain that mediates its nuclear import. • Discovery of a hydrophobic patch that is critical for the nuclear import of HPV8 E7. • HPV8 E7 nuclear import is mediated by hydrophobic interactions with FG-Nups, Nup62 and Nup153.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Resolution Versus Error for Computational Electron Microscopy

Images that are collected via scanning transmission electron microscopy (STEM) can be undersampled to avoid damage to the specimen while maintaining resolution [1, 2]. We have used BPFA to impute missing data and reduce noise [3]. The reconstruction is typically evaluated using the peak signal-to-noise ratio (PSNR). This measure is too conservative for STEM images and we propose that the Fourier ring correlation (FRC) is used instead to evaluate the reconstruction. We are not concerned with exact reconstruction of the truth image, and therefore PSNR is a conservative estimation of the quality of the reconstruction. Instead, we are concerned with the visual resolution of the image and whether atoms can be distinguished. We have evaluated the reconstruction of a simulated STEM image using the FRC and compared the results with the PSNR measurements. The FRC captures the resolution of the image and is not affected by a large MSE if the atom peaks are still distinguishable. The noisy and reconstructed images are shown in Figure 1. The simulated STEM image was sampled at 100%, 80%, 40%, and 20% of the original pixels to simulate an undersampled scan. The reconstruction was done using BPFA with a patch size of 10 x 10 and no overlapping patches. Not having overlapping patches produces inferior results but they are still acceptable. The dictionary size is 64 and 30 iterations were completed during each reconstruction. The 100% image was denoised instead of reconstructed. Poisson noise was applied to the simulated image with λ values of 500, 50, and 5 to simulate lower imaging dose. The original simulated STEM image was also included in our calculations and was generated using a dose of 1000. The simulated STEM image is 100 by 100 pixels and has essentially no high frequency components. The image reconstruction tends to smooth the data, also resulting in no high frequency components. This causes the FRC of the two images to be large at higher resolutions and may be misleading. For this reason, the BPFA has no overlap to avoid excessive smoothing. Moreover, the resolution of the simulated image is approximately 9.2 (1/nm), so we only look that far in the frequency domain when performing FRC. If the FRC curve does not crossover the threshold, a resolution value of 9.2 is used. We emphasize that our reported results are conservative. The FRC and PSNR values using the ground truth and the reconstructed images are shown in Tables 1 and 2. The left side show the metrics without using BPFA (missing pixels) and the right side show the metrics after using BPFA. When we did not use BPFA, the Fourier transform was estimated [4]. Some threshold curves have been studied [5], but they are derived for additive noise models. Since we have a Poisson noise model, we have used the more conservative threshold of 0.5 for our calculations. Ten images were used to construct each cell of tables in the form of the mean of the metric plus or minus its standard deviation. As expected, the PSNR dies off much quicker than the FRC values for the same image. For the 100% and 80% sampled versions of the truth image, the resolution only dies off when the dose is 5. However, the PSNR dies off rapidly as the dose is reduced. For the 1000, 500, and 50 dose images, the FRC is the maximum, or close, until we undersample at 20%. The PSNR for these values tapers down as we get into the bottom right hand corner of the table, even though the resolution remains high. Overall, we find that undersampled images can be reconstructed to acceptable resolution even when the dose per pixel is also reduced[6]. References: [1]A Stevens, H Yang, L Carin et al. Microscopy 63(1), (2014), pp. 41. [2]A Stevens, L Kovarik, P Abellan et al. Advanced Structural and Chemical Imaging 1(1), (2015), pp. 1. [3]M Zhou, H Chen, J Paisley et al. Image Processing, IEEE Transactions on 21(1), (2012), pp. 130. [4]V. Y. Liepin’sh. Automatic control and computer sciences 30(3), (1996), pp. 20.

Luzi, Lorenzo↗
DOE OSTI2017

Beyond-Cassie Mode of Wetting and Local Contact Angles of Droplets on Checkboard-Patterned Surfaces

Droplet wetting and distortion on flat surfaces with heterogeneous wettability are studied using the 3D Shan–Chen pseudopotential multiphase lattice Boltzmann model (LBM). The contact angles are compared with the Cassie mode, which predicts an apparent contact angle for flat surfaces with different wetting properties, where the droplet size is large compared to the size of the heterogeneity. The surface studied consists in a regular checkboard pattern with two different Young’s contact angles (hydrophilic and hydrophobic) and equal surface fraction. The droplet size and patch size of the checkboard are varied beyond the limit where Cassie’s equation is valid. A critical ratio of patch size to droplet radius is found below which the apparent contact angle follows the Cassie mode. Above the critical value, the droplet shape changes from a spherical cap to a more distorted form, and no single contact angle can be determined. The local contact angles are found to vary along the contact line between minimum and maximum values. The droplet is found to wet preferentially the hydrophilic region, and the wetted area fraction of the hydrophilic region increases quasi-linearly with the ratio between patch and droplet sizes. We propose a new equation beyond the critical ratio, defining an equivalent contact angle, where the wetted area fractions are used as weighting coefficients for the maximum and minimum local contact angles. This equivalent contact angle is found to equal Cassie’s contact angle.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Formation of Ligand Clusters on Multimodal Chromatographic Surfaces

Multimodal chromatography is a powerful tool which uses multiple modes of interaction, such as charge and hydrophobicity, to purify protein-based therapeutics. In this work, we performed molecular dynamics simulations of a series of multimodal cation-exchange ligands immobilized on a hydrophilic self-assembled monolayer surface at the commercially relevant surface density (1 ligand/nm2). We found that ligands that were flexible and terminated in a hydrophobic group had a propensity to aggregate on the surface, while less flexible ligands containing a hydrophobic group closer to the surface did not aggregate. For aggregating ligands, we report this resulted in the formation of a surface pattern that contained relatively large patches of hydrophobicity and charge whose sizes exceeded the length scale of the individual ligands. On the other hand, lowering the surface density to 1 ligand/3 nm 2 reduced or eliminated this aggregation behavior. In addition, the introduction of a flexible linker (corresponding to the commercially available ligand) enhanced cluster formation and allowed aggregation to occur at lower surface densities. Further, the use of flexible linkers enabled hydrophobic groups to collapse to the surface, reducing their accessibility. Finally, we developed an approach for quantifying differences in the observed surface patterns by calculating distributions of the patch size and patch length. This clustering phenomenon is likely to play a key role in governing protein–surface interactions in multimodal chromatography. This new understanding of multimodal surfaces has important implications for developing improved predictive models and designing new classes of multimodal separation materials.

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

Dual Atomic Coherence in the Self-Assembly of Patchy Heterostructural Nanocrystals

Advances in the synthesis and self-assembly of nanocrystals have enabled researchers to create a plethora of different nanoparticle superlattices. But while many super lattices with complex types of translational order have been realized, rotational order of nanoparticle building blocks within the lattice is more difficult to achieve. Self-assembled superstructures with atomically coherent nanocrystal lattices, which are desirable due to their exceptional electronic and optical properties, have been fabricated only for a few selected systems. Here, we combine experiments with molecular dynamics (MD) simulations to study the self-assembly of heterostructural nanocrystals (HNCs), consisting of a near-spherical quantum dot (QD) host decorated with a small number of epitaxially grown gold nanocrystal (Au NC) "patches ". Self-assembly of these HNCs results in face-centered-cubic (fcc) superlattices with well-defined orientational relationships between the atomic lattices of both QD hosts and Au patches. MD simulations indicate that the observed dual atomic coherence is linked to the number, size, and relative positions of gold patches. Here this study provides a strategy for the design and fabrication of NC superlattices with large structural complexity and delicate orientational order.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Impacts of Mixed-Wettability on Brine Drainage and Supercritical CO 2 Storage Efficiency in a 2.5-D Heterogeneous Micromodel

Geological carbon storage (GCS) involves unstable drainage processes, the formation of patterns in a morphologically unstable interface between two fluids in a porous medium during drainage. The unstable drainage processes affect CO 2 storage efficiency and plume distribution and can be greatly complicated by the mixed-wet nature of rock surfaces common in hydrocarbon reservoirs where supercritical CO 2 (scCO 2 ) is used in enhanced oil recovery. Here, we performed scCO 2 injection (brine drainage) experiments at 8.5 MPa and 45°C in heterogeneous micromodels, two mixed-wet with varying water- and intermediate-wet patches, and one water-wet. The flow regime changes from capillary fingering through crossover to viscous fingering in the micromodels of the same pore geometry but different wetting surfaces at displacement rates with logCa (capillary number) increasing from –8.1 to –4.4. While the mixed-wet micromodel with uniformly distributed intermediate-wet patches yields ~0.15 scCO 2 saturation increase at both capillary fingering and crossover flow regimes (–8.1 ≤ logCa ≤ –6.1), the one heterogeneous wetting to scCO 2 results in ~0.09 saturation increase only at the crossover flow regime (–7.1 ≤ logCa ≤ –6.1). The interconnected flow paths in the former are quantified and compared to the channelized scCO 2 flow through intermediate-wet patches in the latter by topological analysis. At logCa > –6.1 (near well), the effects of wettability and pore geometry are suppressed by strong viscous force. Both scCO 2 saturation and distribution suggest the importance of wettability on CO 2 storage efficiency and plume shape in reservoirs and capillary leakage through caprock at GCS conditions.

58 GEOSCIENCES↗
DOE OSTI2018

High-throughput in situ X-ray screening of and data collection from protein crystals at room temperature and under cryogenic conditions

Protein crystallography has significantly advanced in recent years, with in situ data collection, in which crystals are placed in the X-ray beam within their growth medium, being a major point of focus. In situ methods eliminate the need to harvest crystals, a previously unavoidable drawback, particularly for often small membrane-protein crystals. Here, we present a protocol for the high-throughput in situ X-ray screening of and data collection from soluble and membrane-protein crystals at room temperature (20-25 degrees C) and under cryogenic conditions. The Mylar in situ method uses Mylar-based film sandwich plates that are inexpensive, easy to make, and compatible with automated imaging, and that show very low background scattering. They support crystallization in microbatch and vapor-diffusion modes, as well as in lipidic cubic phases (LCPs). A set of 3D-printed holders for differently sized patches of Mylar sandwich films makes the method robust and versatile, allows for storage and shipping of crystals, and enables automated mounting at synchrotrons, as well as goniometer-based screening and data collection. The protocol covers preparation of in situ plates and setup of crystallization trials; 3D printing and assembly of holders; opening of plates, isolation of film patches containing crystals, and loading them onto holders; basic screening and data-collection guidelines; and unloading of holders, as well as reuse and recycling of them. In situ plates are prepared and assembled in 1 h; holders are 3D-printed and assembled in <= 90 min; and an in situ plate is opened, and a film patch containing crystals is isolated and loaded onto a holder in 5 min.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Patchy nanoparticles by atomic stencilling

Stencilling, in which patterns are created by painting over masks, has ubiquitous applications in art, architecture and manufacturing. Modern, top-down microfabrication methods have succeeded in reducing mask sizes to under 10 nm, enabling ever smaller microdevices as today’s fastest computer chips. Meanwhile, bottom-up masking using chemical bonds or physical interactions has remained largely unexplored, despite its advantages of low cost, solution-processability, scalability and high compatibility with complex, curved and three-dimensional (3D) surfaces. Here we report atomic stencilling to make patchy nanoparticles (NPs), using surface-adsorbed iodide submonolayers to create the mask and ligand-mediated grafted polymers onto unmasked regions as ‘paint’. We use this approach to synthesize more than 20 different types of NP coated with polymer patches in high yield. Polymer scaling theory and molecular dynamics (MD) simulation show that stencilling, along with the interplay of enthalpic and entropic effects of polymers, generates patchy particle morphologies not reported previously. These polymer-patched NPs self-assemble into extended crystals owing to highly uniform patches, including different non-closely packed superlattices. We propose that atomic stencilling opens new avenues in patterning NPs and other substrates at the nanometre length scale, leading to precise control of their chemistry, reactivity and interactions for a wide range of applications, such as targeted delivery, catalysis, microelectronics, integrated metamaterials and tissue engineering.

36 MATERIALS SCIENCE↗