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We apply the recently developed adaptive ensemble optimization technique to simulate dense Lennard-Jones fluids and a particle-solvent model by broad-histogram Monte Carlo techniques. Equilibration of the simulated fluid is improved by sampling an optimized histogram in radial coordinates that shifts statistical weight towards the entropic barriers between the shells of the liquid. Interstitial states in the vicinity of these barriers are identified with unprecedented accuracy by sharp signatures in the quickly converging histogram and measurements of the local diffusivity. The radial distribution function and potential of mean force are calculated to high precision. 相似文献
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Studies on the Interaction of Some Biologically Significant Radical Scavengers on Metal‐Ion Catalyzed Phloroglucinol‐Based Chemical Oscillator 下载免费PDF全文
The response of the Ce(III)‐catalyzed phloroglucinol (1,3,5‐trihydroxybenzene)‐based Belousov Zhabotinsky system to the addition of various antioxidants (ascorbic acid, glutathione, inosine, N‐acetylcysteine) is monitored at 30°C under stirred batch conditions. This method is convenient and has good sensitivity for the determination of these antioxidants. The addition of these antioxidants to the BZ mixture influences the oscillatory parameter (number of oscillations) to an extent that depends on the concentration of the antioxidant. The experimental results have shown that the number of oscillations decrease on increasing the concentration of antioxidant. The calibration plots show a linear relationship (R2 = 0.98 for ascorbic acid and glutathione and R2 = 0.99 for inosine and N‐acetylcysteine) between the number of oscillations and the [antioxidant] over the concentration range of 0.0125‐0.5, 0.05‐0.2, 0.025‐0.1, and 0.1‐0.5 mol L?1 with detection limits 6.9 × 10?5, 2.762 × 10?4, 1.381 × 10?4, and 5.524 × 10?4 mol L?1 for ascorbic acid, glutathione, inosine, and N‐acetylcysteine, respectively. Some aspects of the mechanism of these antioxidants on the BZ system have been discussed. 相似文献
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M. Shepherd E. R. Weaver P. G. Ledig Aktiebolaget Carba K. Melanby H. L. Harden P. Borinski H. Murschhauser R. Staufer R. Krais H. Markert H. Mogilnickij H. Heinicke K. Heimberger L. C. Mc Nair H. C. Gull St. Hediger E. Lieber R. Rosen K. M. Watson und N. H. Ceaglske 《Fresenius' Journal of Analytical Chemistry》1933,92(1-2):31-40
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Nafisa Gull Shahzad Maqsood Khan Muhammad Taqi Zahid Butt Saba Zia Syed Khalid Atif Islam Imran Sajid Rafi Ullah Khan Martin William King 《先进技术聚合物》2019,30(9):2414-2424
Hydrogel‐based drug delivery systems can leverage therapeutically favorable upshots of drug release and found clinical uses. Hydrogels offer temporal and spatial control over the release of different therapeutic agents. Because of their tailor made controllable degradability, physical properties, and ability to prevent the labile drugs from degradation, hydrogels provide platform on which diverse physicochemical interactions with entrapped drugs cause to control drug release. Herein, we report the fabrication of novel vinyltrimethoxy silane (VTMS) cross‐linked chitosan/polyvinyl pyrrolidone hydrogels. Swelling in distilled water in conjunction with different buffer and electrolyte solutions was performed to assess the swellability of hydrogels. Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), and X‐ray diffraction (XRD) analysis were further conducted to investigate the possible interactions between components, thermal stability, and crystallinity of as‐prepared hybrid hydrogels, respectively. In vitro time‐dependent biodegradability, antimicrobial study, and cytotoxicity were also carried out to evaluate their extensive biocompatibility and cytotoxic behavior. More interestingly, in vitro drug release study allowed for the controlled release of cephradine. Therefore, this facile strategy developed the novel biocompatible and biodegradable hybrid hydrogels, which could significantly expand the scope of these hydrogels in other biomedical applications like scaffolds, skin regeneration, tissue engineering, etc. 相似文献
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Cover Picture: Darwin's Warm Little Pond: A One‐Pot Reaction for Prebiotic Phosphorylation and the Mobilization of Phosphate from Minerals in a Urea‐Based Solvent (Angew. Chem. Int. Ed. 42/2016) 下载免费PDF全文