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Nanoengineered metal@zeolite materials have recently emerged as a promising class of catalysts for several industrially relevant reactions. These materials, which consist of small transition metal nanoclusters confined within three-dimensional zeolite pores, are interesting because they show higher stability and better sintering resistance under reaction conditions. While several such hybrid catalysts have been reported experimentally, key questions such as the impact of the zeolite frameworks on the properties of the metal clusters are not well understood. To address such knowledge gaps, in this study, we report a robust and transferable machine learning-based potential (MLP) that is capable of describing the structure, stability, and dynamics of zeolite-confined gold nanoclusters. Specifically, we show that the resulting MLP maintains ab initio accuracy across a range of temperatures (300-1000 K) and can be used to investigate time scales (>10 ns), length scales (ca. 10,000 atoms), and phenomena (e.g., ensemble-averaged stability and diffusivity) that are typically inaccessible using density functional theory (DFT). Taken together, this study represents an important step in enabling the rational theory-guided design of metal@zeolite catalysts.

In the context of carbon reutilization, the direct electroreduction of captured CO2 (c-CO2RR) appears as an appealing approach since it avoids the energetically costly separation of CO2 from the capture agent. In this process, CO2 is directly reduced from its captured form. Here, we investigate the influence of the capture agent and proton source on that reaction from a combination of theory and experiment. Specifically, we consider methoxide-captured CO2, NH3-captured CO2, and bicarbonate on silver electrocatalysts. We show that the proton source plays a key role in the interplay of the chemistries for the electroreduction of protons, free CO2, and captured CO2. Our density functional theory calculations, including the influence of the potential, demonstrate that a proton source with smaller pKa improves the reactivity for c-CO2RR, but also increases the selectivity toward the hydrogen evolution reaction (HER) on silver surfaces. Since c-CO2RR requires an additional chemical protonation step, the influence of the proton source is stronger than that of the HER. However, c-CO2RR cannot compete with the HER on Ag, Experimentally, the dominant product observed is H2 with low amounts of CO being produced. Through a rotating cylinder electrode cell of well-defined mass-transport properties, we conclude that although methanol solvent exhibits a lower HER activity, HER remains dominant over c-CO2RR. Our work suggests that methoxide is a potential alternative capture agent to NH3 for direct reduction of captured CO2, though challenges in catalyst design, particularly in reducing the onset potential of c-CO2RR to surpass the HER, remain to be addressed.

OBJECTIVE: It is not currently possible to predict long-term functional dependency in patients with disorders of consciousness (DoC) after traumatic brain injury (TBI). Our objective was to fit and externally validate a prediction model for 1-year dependency in patients with DoC ≥ 2 weeks after TBI. METHODS: We included adults with TBI enrolled in TBI Model Systems (TBI-MS) or Transforming Research and Clinical Knowledge in TBI (TRACK-TBI) studies who were not following commands at rehabilitation admission or 2 weeks post-injury, respectively. We fit a logistic regression model in TBI-MS and validated it in TRACK-TBI. The primary outcome was death or dependency at 1 year post-injury, defined using the Disability Rating Scale. RESULTS: In the TBI-MS Discovery Sample, 1,960 participants (mean age 40 [18] years, 76% male, 68% white) met inclusion criteria, and 406 (27%) were dependent 1 year post-injury. In a TBI-MS held out cohort, the dependency prediction models area under the receiver operating characteristic curve was 0.79 (95% CI 0.74-0.85), positive predictive value was 53% and negative predictive value was 86%. In the TRACK-TBI external validation (n = 124, age 40 [16] years, 77% male, 81% white), the area under the receiver operating characteristic curve was 0.66 (0.53, 0.79), equivalent to the standard IMPACTcore + CT score (p = 0.8). INTERPRETATION: We developed a 1-year dependency prediction model using the largest existing cohort of patients with DoC after TBI. The sensitivity and negative predictive values were greater than specificity and positive predictive values. Accuracy was diminished in an external sample, but equivalent to the IMPACT model. Further research is needed to improve dependency prediction in patients with DoC after TBI. ANN NEUROL 2023;94:1008-1023.

The aim of these in vitro studies was to determine and compare the mechanical and tribological performance of two commercially available thermoplastic materials, namely BioHPP and Biocetal, used in dental prosthetics. In order to perform the comparative tests of both materials, the dog-bone shaped samples were formed by an injection molding process as in standard polymer materials research, wherein Biocetal samples constituted the research group, and BioHPP samples served as a control group. In the presented studies, their mechanical parameters were reported and analyzed: namely, Shore's hardness, unnotched impact strength, tensile strength, flexural strength, as well as abrasive wear resistance, obtained within appropriate tribological and mechanical tests. The Shapiro–Wilk test, Q–Q plot analysis, Grubbs test and Student's t-test (p < 0.05) were used to statistically evaluate the results. The experimental results revealed that BioHPP material is characterized by higher hardness, impact strength, bending strength, and also lower "wet" abrasion wear if compared to Biocetal performance. However, it is subject to higher abrasive wear under "dry" conditions and reveals higher stiffness as well as lower ability to deform, which could affect a patient's comfort during application. BioHPP, despite being a high-performance polymer material, also has some drawbacks that may affect the poorer long-term use of dentures in people producing less saliva. [ABSTRACT FROM AUTHOR]

The natural aging process of the human organism leads to both physiological and pathological changes, including tooth loss. This requires dental prosthetic interventions aimed at restoring patients' quality of life. The use of such prostheses necessitates selection of sufficiently strong, aesthetic and biocompatible materials, which also offer ease of shaping. The market for materials used in prosthetic applications offers a wide array of options; however, selection of the most suitable material for specific clinical scenarios can be challenging for dental professionals. This paper continues the comprehensive investigation of the physiochemical and mechanical/functional properties of two commonly used prosthetic—Biocetal and BioHPP—offering a comparative analysis of their characteristics to provide valuable insights for dentists and prosthodontists. The study focuses on in vitro analyses of physiochemical parameters, including density, water sorption, contact angle, and surface roughness. The structure of the materials was examined via scanning electron microscopy. Additionally, microbiological studies were performed using strains of Staphylococcus aureus, Enterococcus faecalis, Escherichia coli, Pseudomonas aeruginosa and Candida albicans. Statistical analysis was performed using Shapiro–Wilk test, Q-Q plot analysis, Grubbs test, and Student's T-test (p < 0.05). The findings indicate that BioHPP demonstrates superior physiochemical and microbiological properties. However, Biocetal exhibit better surface characteristics. Despite its high performance, BioHPP presents certain drawbacks, which may influence dentists' material choice in specific clinical cases, particularly for certain prosthetic restorations. [ABSTRACT FROM AUTHOR]

Purpose: While progress has been made in the realm of teaching about sustainability to business students, integrating sustainability into experiential learning with a systemic mindset has been identified by leading scholars as an area for improvement. The purpose of this paper is to describe a pilot project in which students prepared a sustainability report for a client company and to answer the question of whether the experiment yielded the anticipated benefits. Design/methodology/approach: The paper presents an initiative that was part of an MBA course delivered at the Warsaw University of Life Sciences in Poland by an international team of professors. The multinational group of students was confronted with the task of preparing an integrated sustainability report for a large corporation. Findings: The initiative creates opportunities for both students and commercial organizations to understand large business commercial activities from a sustainability perspective. This paper identifies the next steps for others to build upon. Originality/value: The paper explains the experiential learning opportunity that was created, describes how students rose to meet the challenge, discusses the benefits that accrued to students, professors and a commercial organization and shares some guidance for those seeking to emulate this practice.

Background: Lipoprotein X (LpX) is an abnormal lipoprotein fraction, which can be detected in patients with severe hypercholesterolaemia and cholestatic liver disease. LpX is composed largely of phospholipid and free cholesterol, with small amounts of triglyceride, cholesteryl ester and protein. There are no widely available methods for direct measurement of LpX in routine laboratory practice. We present the heterogeneity of clinical and laboratory manifestations of the presence of LpX, a phenomenon which hinders LpX detection. Methods: The study was conducted on a 26-year-old female after liver transplantation (LTx) with severely elevated total cholesterol (TC) of 38 mmol/L and increased cholestatic liver enzymes. TC, free cholesterol (FC), cholesteryl esters (CE), triglycerides, phospholipids, HDL-C, LDL-C, and apolipoproteins AI and B were measured. TC/apoB and FC:CE ratios were calculated. Lipoprotein electrophoresis was performed using a commercially available kit and laboratory-prepared agarose gel. Results: Commercially available electrophoresis failed to demonstrate the presence of LpX. Laboratory-prepared gel clearly revealed the presence of lipoproteins with g mobility, characteristic of LpX. The TC/apoB ratio was elevated and the CE level was reduced, confirming the presence of LpX. Regular lipoprotein apheresis was applied as the method of choice in LpX disease and a bridge to reLTx due to chronic liver insufficiency. Conclusions: The detection of LpX is crucial as it may influence the method of treatment. As routinely available biochemical laboratory tests do not always indicate the presence of LpX, in severe hypercholesterolaemia with cholestasis, any discrepancy between electrophoresis and biochemical tests should raise suspicions of LpX disease.