Grand canonically optimized grain boundary phases in hexagonal close-packed titanium.

Grain boundaries (GBs) profoundly influence the properties and performance of materials, emphasizing the importance of understanding the GB structure and phase behavior. As recent computational studies have demonstrated the existence of multiple GB phases associated with varying the atomic density at the interface, we introduce a validated, open-source GRand canonical Interface Predictor (GRIP) tool that automates high-throughput, grand canonical optimization of GB structures. While previous studies of GB phases have almost exclusively focused on cubic systems, we demonstrate the utility of GRIP in an application to hexagonal close-packed titanium.

Interpenetrated Structures for Enhancing Ion Diffusion Kinetics in Electrochemical Energy Storage Devices.

The architectural design of electrodes offers new opportunities for next-generation electrochemical energy storage devices (EESDs) by increasing surface area, thickness, and active materials mass loading while maintaining good ion diffusion through optimized electrode tortuosity. However, conventional thick electrodes increase ion diffusion length and cause larger ion concentration gradients, limiting reaction kinetics. We demonstrate a strategy for building interpenetrated structures that shortens ion diffusion length and reduces ion concentration inhomogeneity.

Integrated Framework to Model Microstructure Evolution and Decipher the Microstructure-Property Relationship in Polymeric Porous Materials.

Unraveling the microstructure-property relationship is crucial for improving material performance and advancing the design of next-generation structural and functional materials. However, this is inherently challenging because it requires both the comprehensive quantification of microstructural features and the accurate assessment of corresponding properties. To meet these requirements, we developed an efficient and comprehensive integrated modeling framework, using polymeric porous materials as a representative model system.

Predicted Fracture Tendency of Naturally Occurring Aluminum Surface Coatings under Tensile Loading.

Naturally occurring coatings on aluminum metal, such as its oxide or hydroxide, serve to protect the material from corrosion. Understanding the conditions under which these coatings mechanically fail is therefore expected to be an important aspect of predictive models for aluminum component lifetimes. To this end, we develop and apply a molecular dynamics (MD) modeling framework for conducting tension tests that is capable of isolating factors governing the mechanical strength as a function of coating chemistry, defect morphology, and variables associated with the loading path.

Quantifying disorder one atom at a time using an interpretable graph neural network paradigm.

Quantifying the level of atomic disorder within materials is critical to understanding how evolving local structural environments dictate performance and durability. Here, we leverage graph neural networks to define a physically interpretable metric for local disorder, called SODAS. This metric encodes the diversity of the local atomic configurations as a continuous spectrum between the solid and liquid phases, quantified against a distribution of thermal perturbations.

Model for Humidity-Mediated Diffusion on Aluminum Surfaces and Its Role in Accelerating Atmospheric Aluminum Corrosion.

Bare aluminum metal surfaces are highly reactive, which leads to the spontaneous formation of a protective oxide surface layer. Because many subsequent corrosive processes are mediated by water, the structure and dynamics of water at the oxide interface are anticipated to influence corrosion kinetics. Using molecular dynamics simulations with a reactive force field, we model the behavior of aqueous aluminum metal ions in water adsorbed onto aluminum oxide surfaces across a range of ion concentrations and water film thicknesses corresponding to increasing relative humidity.

Understanding Hydrogenation Chemistry at MgB Reactive Edges from Molecular Dynamics.

Solid-state hydrogen storage materials often operate via transient, multistep chemical reactions at complex interfaces that are difficult to capture. Here, we use direct molecular dynamics simulations at accelerated temperatures and hydrogen pressures to probe the hydrogenation chemistry of the candidate material MgB without assumption of reaction pathways. Focusing on highly reactive (101̅0) edge planes where initial hydrogen attack is likely to occur, we track mechanistic steps toward the formation of hydrogen-saturated BH units and key chemical intermediates, involving H dissociation, generation of functionalities and molecular complexes containing BH and BH motifs, and B-B bond breaking.

Semi-Automated Creation of Density Functional Tight Binding Models through Leveraging Chebyshev Polynomial-Based Force Fields.

Density functional tight binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard density functional theory (DFT) approaches. However, DFTB models can be challenging to determine for individual systems of interest, especially for metallic and interfacial systems where different bonding arrangements can lead to significant changes in electronic states. In this regard, we have created a rapid-screening approach for determining systematically improvable DFTB interaction potentials that can yield transferable models for a variety of conditions.

A Mechanistic Analysis of Phase Evolution and Hydrogen Storage Behavior in Nanocrystalline Mg(BH) within Reduced Graphene Oxide.

Magnesium borohydride (Mg(BH), abbreviated here MBH) has received tremendous attention as a promising onboard hydrogen storage medium due to its excellent gravimetric and volumetric hydrogen storage capacities. While the polymorphs of MBH-alpha (α), beta (β), and gamma (γ)-have distinct properties, their synthetic homogeneity can be difficult to control, mainly due to their structural complexity and similar thermodynamic properties. Here, we describe an effective approach for obtaining pure polymorphic phases of MBH nanomaterials within a reduced graphene oxide support (abbreviated MBHg) under mild conditions (60-190 °C under mild vacuum, 2 Torr), starting from two distinct samples initially dried under Ar and vacuum.

On Thermodynamic and Kinetic Mechanisms for Stabilizing Surface Solid Solutions.

Many processes for energy storage rely on transformations between phases with strong separation tendencies. In these systems, performance limitations can arise from undesirable chemical and mechanical factors associated with the phase separation behavior. Solid solutions represent a desirable alternative, provided the conditions for their formation are known.

Morphology-Dependent Stability of Complex Metal Hydrides and Their Intermediates Using First-Principles Calculations.

Complex light metal hydrides are promising candidates for efficient, compact solid-state hydrogen storage. (De)hydrogenation of these materials often proceeds via multiple reaction intermediates, the energetics of which determine reversibility and kinetics. At the solid-state reaction front, molecular-level chemistry eventually drives the formation of bulk product phases.

An Analytical Bond Order Potential for Mg-H Systems.

Magnesium-based materials provide some of the highest capacities for solid-state hydrogen storage. However, efforts to improve their performance rely on a comprehensive understanding of thermodynamic and kinetic limitations at various stages of (de)hydrogenation. Part of the complexity arises from the fact that unlike interstitial metal hydrides that retain the same crystal structures of the underlying metals, MgH and other magnesium-based hydrides typically undergo dehydrogenation reactions that are coupled to a structural phase transformation.

Nanostructured Metal Hydrides for Hydrogen Storage.

Knowledge and foundational understanding of phenomena associated with the behavior of materials at the nanoscale is one of the key scientific challenges toward a sustainable energy future. Size reduction from bulk to the nanoscale leads to a variety of exciting and anomalous phenomena due to enhanced surface-to-volume ratio, reduced transport length, and tunable nanointerfaces. Nanostructured metal hydrides are an important class of materials with significant potential for energy storage applications.

Elucidating the mechanism of MgB initial hydrogenation via a combined experimental-theoretical study.

Mg(BH) is a promising solid-state hydrogen storage material, releasing 14.9 wt% hydrogen upon conversion to MgB. Although several dehydrogenation pathways have been proposed, the hydrogenation process is less well understood.

Successful Cross-circulation Stent-Retriever Embolectomy Through Posterior Communicating Artery for Acute MCA Occlusion by Using Trevo XP ProVue.

Acute ischemic stroke due to embolic occlusion of the middle cerebral artery (MCA) in patients with chronic ipsilateral internal carotid artery (ICA) occlusion is quite rare. Several previous reports demonstrated that intra-arterial (IA) thrombolytic therapy or aspiration thrombectomy using the cross-circulation technique via an alternative collateral pathway is feasible in acute stroke patients with an unfavorable direct route to the occluded sites. However, stent-retriever embolectomy via the cross-circulation approach has not been reported in the literature.

Chlorfenapyr-Induced Toxic Leukoencephalopathy with Radiologic Reversibility: A Case Report and Literature Review.

Chlorfenapyr is a widely used, moderately hazardous pesticide. Previous reports have indicated that chlorfenapyr intoxication can be fatal in humans. We reported the first non-fatal case of chlorfenapyr-induced toxic leukoencephalopathy in a 44-year-old female with resolution of extensive and abnormal signal intensities in white matter tracts throughout the brain, brain stem, and spinal cord on serial magnetic resonance imaging.

Chordoid Glioma with Intraventricular Dissemination: A Case Report with Perfusion MR Imaging Features.

Chordoid glioma is a rare low grade tumor typically located in the third ventricle. Although a chordoid glioma can arise from ventricle with tumor cells having features of ependymal differentiation, intraventricular dissemination has not been reported. Here we report a case of a patient with third ventricular chordoid glioma and intraventricular dissemination in the lateral and fourth ventricles.

Universal roles of hydrogen in electrochemical performance of graphene: high rate capacity and atomistic origins.

Atomic hydrogen exists ubiquitously in graphene materials made by chemical methods. Yet determining the effect of hydrogen on the electrochemical performance of graphene remains a significant challenge. Here we report the experimental observations of high rate capacity in hydrogen-treated 3-dimensional (3D) graphene nanofoam electrodes for lithium ion batteries.

Predictors of Good Outcome After Stent-Retriever Thrombectomy in Acute Basilar Artery Occlusion.

Background And Purpose: Factors related to prognosis after a modern mechanical thrombectomy in patients with acute basilar artery occlusion remain unclear. This study investigated the prognostic factors for patients with acute basilar artery occlusion who underwent a stent-retriever thrombectomy.

Methods: We analyzed clinical and pretreatment diffusion-weighted imaging (DWI) data in 50 consecutive patients with acute basilar artery occlusion treated with stent-retriever thrombectomy.