Molecular Insights into Cage Occupancy of Hydrogen Hydrate: A Computational Study

Density functional theory calculations and molecular dynamics simulations were performed to investigate the hydrogen storage capacity in the sII hydrate. Calculation results show that the optimum hydrogen storage capacity is ~5.6 wt%, with the double occupancy in the small cage and quintuple occupancy in the large cage. Molecular dynamics simulations indicate that these multiple occupied hydrogen hydrates can occur at mild conditions, and their stability will be further enhanced by increasing the pressure or decreasing the temperature. Our work highlights that the hydrate is a promising material for storing hydrogen

The influence of hadronic rescatterings on the net-baryon number fluctuations

Fluctuations of conserved charges, such as the net-baryon number fluctuations, are influenced by different dynamical evolution processes. In this paper, we investigate the influence of hadronic rescatterings on different orders of cumulants of the net-baryon number distribution. At the start of hadronic rescatterings, we introduce net-baryon number distributions reconstructed based on net-baryon cumulants of different orders obtained from computation in functional renormalization group (FRG), where the distributions were constructed using the maximum entropy method. This way we introduce the critical fluctuations of Quantum Chromodynamics (QCD) into the AMPT model. Firstly, we find that hadronic rescatterings have distinct effects on cumulant ratios of different orders for the net-baryon number. Secondly, we observe that the effect of hadronic rescatterings is more significant for critical fluctuations than dynamical fluctuations, because the two-, three- and four-particle correlation functions due to critical fluctuations are weakened more significantly by hadronic rescatterings.Comment: 10 pages, 8 figure

Source localization of epileptic spikes using Multiple Sparse Priors

Objective: To evaluate epileptic source estimation using multiple sparse priors (MSP) inverse method and high-resolution, individual electrical head models. Methods: Accurate source localization is dependent on accurate electrical head models and appropriate inverse solvers. Using high-resolution, individual electrical head models in fifteen epilepsy patients, with surgical resection and clinical outcome as criteria for accuracy, performance of MSP method was compared against standardized low-resolution brain electromagnetic tomography (sLORETA) and coherent maximum entropy on the mean (cMEM) methods. Results: The MSP method performed similarly to the sLORETA method and slightly better than the cMEM method in terms of success rate. The MSP and cMEM methods were more focal than sLORETA with the advantage of not requiring an arbitrary selection of a hyperparameter or thresholding of reconstructed current density values to determine focus. MSP and cMEM methods were better than sLORETA in terms of spatial dispersion. Conclusions: Results suggest that the three methods are complementary and could be used together. In practice, the MSP method will be easier to use and interpret compared to sLORETA, and slightly more accurate and faster than the cMEM method. Significance: Source localization of interictal spikes from dense-array electroencephalography data has been shown to be a reliable marker of epileptic foci and useful for pre-surgical planning. The advantages of MSP make it a useful complement to other inverse solvers in clinical practice.Fil: Fernandez Corazza, Mariano. Universidad Nacional de La Plata; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones en Electrónica, Control y Procesamiento de Señales. Universidad Nacional de La Plata. Instituto de Investigaciones en Electrónica, Control y Procesamiento de Señales; ArgentinaFil: Feng, Rui. Huashan Hospital; ChinaFil: Ma, Chengxin. Huashan Hospital; ChinaFil: Hu, Jie. Huashan Hospital; ChinaFil: Pan, Li. Huashan Hospital; ChinaFil: Luu, Phan. Brain Electrophysiology Laboratory Company; Estados Unidos. Huashan Hospital; ChinaFil: Tucker, Don. University of Oregon; Estados Unidos. Brain Electrophysiology Laboratory Company; Estados Unido

Ambient Hydrogenation and Deuteration of Alkenes Using a Nanostructured Ni-Core-Shell Catalyst

A general protocol for the selective hydrogenation and deuteration of a variety of alkenes is presented. Key to success for these reactions is the use of a specific nickel-graphitic shell-based core–shell-structured catalyst, which is conveniently prepared by impregnation and subsequent calcination of nickel nitrate on carbon at 450 °C under argon. Applying this nanostructured catalyst, both terminal and internal alkenes, which are of industrial and commercial importance, were selectively hydrogenated and deuterated at ambient conditions (room temperature, using 1 bar hydrogen or 1 bar deuterium), giving access to the corresponding alkanes and deuterium-labeled alkanes in good to excellent yields. The synthetic utility and practicability of this Ni-based hydrogenation protocol is demonstrated by gram-scale reactions as well as efficient catalyst recycling experiments. © 2021 The Authors. Angewandte Chemie International Edition published by Wiley-VCH Gmb

Th17/Treg Cells Imbalance and GITRL Profile in Patients with Hashimoto’s Thyroiditis

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New Cobalt-Mediated Radical Polymerization (CMRP) of Methyl Methacrylate Initiated by Two Single-Component Dinuclear β-Diketone Cobalt (II) Catalysts

Two dinuclear cobalt complexes based on bis-diketonate ligands (ligand 1: 3,3′-(1,3-phenylene)bis(1-phenylpropane-1,3-dione); ligand 2: 3,3′-(1,4-phenylene)bis(1-phenylpropane-1,3-dione)) were successfully synthesized. The two neutral catalysts all showed satisfactory activities in the cobalt-mediated radical polymerization (CMRP) of methyl methacrylate (MMA) with the common initiator of azodiisobutyronitrile (AIBN). The resulting polymerizations have all of the characteristics of a living polymerization and displayed linear semilogarithmic kinetic plots, a linear correlation between the number-average molecular weight and the monomer conversion, and low polydispersities. Mono- or dicomponent low polydispersity polymers could be obtained by using the two dinuclear catalysts under proper reaction conditions. All these improvements facilitate the implementation of the acrylate CMRP and open the door to the scale-up of the syntheses and applications of the multicomponent low polydispersity polymers

Single‐Cell Transcriptome Atlas and Regulatory Dynamics in Developing Cotton Anthers

Plant anthers are composed of different specialized cell types with distinct roles in plant reproduction. High temperature (HT) stress causes male sterility, resulting in crop yield reduction. However, the spatial expression atlas and regulatory dynamics during anther development and in response to HT remain largely unknown. Here, the first single‐cell transcriptome atlas and chromatin accessibility survey in cotton anther are established, depicting the specific expression and epigenetic landscape of each type of cell in anthers. The reconstruction of meiotic cells, tapetal cells, and middle layer cell developmental trajectories not only identifies novel expressed genes, but also elucidates the precise degradation period of middle layer and reveals a rapid function transition of tapetal cells during the tetrad stage. By applying HT, heterogeneity in HT response is shown among cells of anthers, with tapetal cells responsible for pollen wall synthesis are most sensitive to HT. Specifically, HT shuts down the chromatin accessibility of genes specifically expressed in the tapetal cells responsible for pollen wall synthesis, such as QUARTET 3 (QRT3) and CYTOCHROME P450 703A2 (CYP703A2), resulting in a silent expression of these genes, ultimately leading to abnormal pollen wall and male sterility. Collectively, this study provides substantial information on anthers and provides clues for heat‐tolerant crop creation