Adsorption of Sulfur Dioxide in Cu(II)-Carboxylate Framework Materials: The Role of Ligand Functionalization and Open Metal Sites.

The development of efficient sorbent materials for sulfur dioxide (SO2) is of key industrial interest. However, due to the corrosive nature of SO2, conventional porous materials often exhibit poor reversibility and limited uptake toward SO2 sorption. Here, we report high adsorption of SO2 in a series of Cu(II)-carboxylate-based metal-organic framework materials. We describe the impact of ligand functionalization and open metal sites on the uptake and reversibility of SO2 adsorption. Specifically, MFM-101 and MFM-190(F) show fully reversible SO2 adsorption with remarkable capacities of 18.7 and 18.3 mmol g-1, respectively, at 298 K and 1 bar; the former represents the highest reversible uptake of SO2 under ambient conditions among all porous solids reported to date. In situ neutron powder diffraction and synchrotron infrared microspectroscopy enable the direct visualization of binding domains of adsorbed SO2 molecules as well as host-guest binding dynamics. We have found that the combination of open Cu(II) sites and ligand functionalization, together with the size and geometry of metal-ligand cages, plays an integral role in the enhancement of SO2 binding.

Integrated High-Throughput and Machine Learning Methods to Accelerate Discovery of Molten Salt Corrosion-Resistant Alloys.

Insufficient availability of molten salt corrosion-resistant alloys severely limits the fruition of a variety of promising molten salt technologies that could otherwise have significant societal impacts. To accelerate alloy development for molten salt applications and develop fundamental understanding of corrosion in these environments, here an integrated approach is presented using a set of high-throughput (HTP) alloy synthesis, corrosion testing, and modeling coupled with automated characterization and machine learning. By using this approach, a broad range of CrFeMnNi alloys are evaluated for their corrosion resistances in molten salt simultaneously demonstrating that corrosion-resistant alloy development can be accelerated by 2 to 3 orders of magnitude. Based on the obtained results, a sacrificial protection mechanism is unveiled in the corrosion of CrFeMnNi alloys in molten salts which can be applied to protect the less unstable elements in the alloy from being depleted, and provided new insights on the design of high-temperature molten salt corrosion-resistant alloys.

The Impact of Risk Factors on Treatment Outcomes of Nosocomial Pneumonia Due to Gram-Negative Bacteria in the Intensive Care Unit.

INTRODUCTION: Nosocomial pneumonia is a common infection associated with high mortality in hospitalized patients. Nosocomial pneumonia, caused by gram-negative bacteria, often occurs in the elderly and patients with co-morbid diseases. METHODS: Original research using a prospective cross-sectional design was conducted on 281 patients in an intensive care unit setting with nosocomial pneumonia between July 2015 and July 2019. For each nosocomial pneumonia case, data regarding comorbidities, risk factors, patient characteristics, Charlson comorbidity index (CCI), Systemic Inflammatory Response Syndrome (SIRS), and quick Sepsis-Related Organ Failure Assessment (qSOFA) points and treatment outcomes were collected. Data were analyzed by SPSS 22.0. RESULTS: Nosocomial pneumonia due to gram-negative bacteria occurred in patients with neurological disorders (34.87%), heart diseases (16.37%), chronic renal failure (7.12%), and post-surgery (10.68%). Worse outcomes attributed to nosocomial pneumonia were high at 75.8%. Mechanical ventilation, change of antibiotics, and CCI ≥ 3 and qSOFA ≥ 2 were significantly negative prognostic factors (p < 0.05) on outcomes of nosocomial pneumonia. There was no difference in treatment effects between gender, age, time of onset pneumonia, SIRS score (p > 0.05). The pathogens were significant factors that influence treatment effects, but they weren't independent risk factors for poor outcomes (p = 0.823). CONCLUSIONS: Patients with nosocomial pneumonia hospitalized in intensive care units are usually associated with many underlying diseases, including neurological diseases. Mechanical ventilation, a change in antibiotics, CCI ≥ 3, and qSOFA ≥ 2 are also associated with a worse prognosis of nosocomial pneumonia. CCI and qSOFA might be used in predicting the outcome of nosocomial pneumonia.

Uncertainty Quantification in Atomistic Modeling of Metals and Its Effect on Mesoscale and Continuum Modeling: A Review.

The design of next-generation alloys through the integrated computational materials engineering (ICME) approach relies on multiscale computer simulations to provide thermodynamic properties when experiments are difficult to conduct. Atomistic methods such as density functional theory (DFT) and molecular dynamics (MD) have been successful in predicting properties of never before studied compounds or phases. However, uncertainty quantification (UQ) of DFT and MD results is rarely reported due to computational and UQ methodology challenges. Over the past decade, studies that mitigate this gap have emerged. These advances are reviewed in the context of thermodynamic modeling and information exchange with mesoscale methods such as the phase-field method (PFM) and calculation of phase diagrams (CALPHAD). The importance of UQ is illustrated using properties of metals, with aluminum as an example, and highlighting deterministic, frequentist, and Bayesian methodologies. Challenges facing routine uncertainty quantification and an outlook on addressing them are also presented.

Therapeutic thrombocytapheresis in myeloproliferative neoplasms: A single-institution experience.

Thrombocytosis is usually seen in myeloproliferative neoplasms (MPNs) and associated with thrombohemorrhagic complications. Therapeutic thrombocytapheresis using an automatic cell separator can help to achieve prompt platelet count reduction to decrease the rate of thrombotic events. In this study, we report a single center's experience in managing MPN patients with thrombocytapheresis prior to chemotherapy. Thrombocytapheresis procedures were performed in 185 MPN patients with thrombocytosis between January 2016 and June 2017. The median percentage reduction of platelets was 44.5% and the median percentage removal efficiency was 65.2% for 83 procedures where the waste bag was sampled. Procedures were generally well tolerated with few patients having mild adverse events (13 out of 185 patients).

Pre-chemotherapy white blood cell depletion by therapeutic leukocytapheresis in leukemia patients: A single-institution experience.

BACKGROUND: Hyperleukocytosis is commonly seen in acute and chronic leukemias. Therapeutic leukocytapheresis using an automatic cell separator can help to achieve prompt leukoreduction to reduce the rate of thrombotic events and early mortality as well as to prevent tumor lysis syndrome. AIM: In this study, we report a single center's experience in managing leukemia patients with therapeutic leukocytapheresis prior to chemotherapy. MATERIALS AND METHODS: Leukocytapheresis procedures were performed in 192 leukemia patients (including acute myeloid leukemia [AML], acute lymphoblastic leukemia [ALL], and chronic myeloid leukemia [CML]) with hyperleukocytosis between January and December 2016. RESULTS: Median % reduction of white blood cell (WBC) count was 30.5% and median % removal efficiency was 46.7% for 75 procedures where the waste bag was sampled. WBC removal efficiency strongly depended on diagnosis (and was 71%, 66%, and 39% for ALL, AML, and CML, respectively). Procedures were generally well tolerated with only 9 out of 192 patients having mild adverse effects. DISCUSSION AND CONCLUSION: In the absence of specific guidelines for the management of hyperleukocytosis, leukocytapheresis in association with chemotherapy should be considered early in clinical practice.

Optimal Binding of Acetylene to a Nitro-Decorated Metal-Organic Framework.

We report the first example of crystallographic observation of acetylene binding to -NO2 groups in a metal-organic framework (MOF). Functionalization of MFM-102 with -NO2 groups on phenyl groups leads to a 15% reduction in BET surface area in MFM-102-NO2. However, this is coupled to a 28% increase in acetylene adsorption to 192 cm3 g-1 at 298 K and 1 bar, comparable to other leading porous materials. Neutron diffraction and inelastic scattering experiments reveal the role of -NO2 groups, in cooperation with open metal sites, in the binding of acetylene in MFM-102-NO2.

On the stochastic phase stability of Ti2AlC-Cr2AlC.

The quest towards expansion of the M n+1AX n design space has been accelerated with the recent discovery of several solid solution and ordered phases involving at least two M n+1AX n end members. Going beyond the nominal M n+1AX n compounds enables not only fine tuning of existing properties but also entirely new functionality. This search, however, has been mostly done through painstaking experiments as knowledge of the phase stability of the relevant systems is rather scarce. In this work, we report the first attempt to evaluate the finite-temperature pseudo-binary phase diagram of the Ti2AlC-Cr2AlC via first-principles-guided Bayesian CALPHAD framework that accounts for uncertainties not only in ab initio calculations and thermodynamic models but also in synthesis conditions in reported experiments. The phase stability analyses are shown to have good agreement with previous experiments. The work points towards a promising way of investigating phase stability in other MAX Phase systems providing the knowledge necessary to elucidate possible synthesis routes for M n+1AX n systems with unprecedented properties.

Effects of cinnarizine on calcium and pressure-dependent potassium currents in guinea pig vestibular hair cells.

In vestibular hair cells, K+ currents induced by rises in hydrostatic pressure have recently been demonstrated. These currents are inhibited by charybdotoxin, a blocker of Ca2+-dependent K+ channels. On the other hand, cinnarizine is a blocker of voltage-gated Ca2+ currents in hair cells and is used as a drug in conditions with vestibular vertigo. Our aim was to test in patch-clamp experiments (conventional whole-cell mode) whether cinnarizine, by reducing Ca2+ influx, inhibited Ca2+ and pressure-sensitive K+ currents in vestibular type-II hair cells of guinea pigs. A quantitatively similar inhibition of K+ currents was evoked by extracellular Ca2+ removal, cinnarizine (0.5 microM), and the L-type Ca2+ channel blocker nifedipine (3 microM). Cinnarizine abrogated increases of K+ currents induced by increases in the hydrostatic pressure (from 0.2 to 0.5 cm H2O). At a higher concentration (1 microM), cinnarizine elicited K+ current inhibitions larger than those elicited by Ca2+ removal. Moreover, it reduced K+ currents in the absence of Ca2+, in contrast to nifedipine. However, charybdotoxin abolished these effects of cinnarizine. We thus conclude that cinnarizine inhibits, by two mechanisms, pressure-induced currents that are sensitive to charybdotoxin and Ca2+. It reduces Ca2+ influx and exerts a Ca2+-independent inhibition, with a lower IC50 than that required for Ca2+ channel blockade. These two actions may importantly contribute to its therapeutic effects.