Towards an exact treatment of exchange and correlation in materials: Application to the "CO adsorption puzzle" and other systems

It is shown that the errors of present-day exchange-correlation (xc) functionals are rather short ranged. For extended systems the correction can therefore be evaluated by analyzing properly chosen clusters and employing highest-quality quantum chemistry methods. The xc correction rapidly approaches a universal dependence with cluster size. The method is applicable to bulk systems as well as to defects in the bulk and at surfaces. It is demonstrated here for CO adsorption at transition-metal surfaces, where present-day xc functionals dramatically fail to predict the correct adsorption site, and for the crystal bulk cohesive energy.Comment: slightly revised version: 4 pages including 3 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.htm

Ab initio prediction of the mechanical properties of alloys: The case of Ni/Mn-doped ferromagnetic Fe

First-principles alloy theory, formulated within the exact muffin-tin orbitals method in combination with the coherent-potential approximation, is used to study the mechanical properties of ferromagnetic body-centered cubic (bcc) Fe$_{1-x}$M$_x$ alloys (M=Mn or Ni, $0\le x \le 0.1$). We consider several physical parameters accessible from \emph{ab initio} calculations and their combinations in various phenomenological models to compare the effect of Mn and Ni on the properties of Fe. Alloying is found to slightly alter the lattice parameters and produce noticeable influence on elastic moduli. Both Mn and Ni decrease the surface energy and the unstable stacking fault energy associated with the $\{110\}$ surface facet and the $\{110\}\langle111\rangle$ slip system, respectively. Nickel is found to produce larger effect on the planar fault energies than Mn. The semi-empirical ductility criteria by Rice and Pugh consistently predict that Ni enhances the ductility of Fe but give contradictory results in the case of Mn doping. The origin of the discrepancy between the two criteria is discussed and an alternative measure of the ductile-brittle behavior based on the theoretical cleavage strength and single-crystal shear modulus $G\{110\}\langle111\rangle$ is proposed.Comment: 14 pages, 11 figure

Anti-Tumor Effect of Rutin on Human Neuroblastoma Cell Lines through Inducing G2/M Cell Cycle Arrest and Promoting Apoptosis

Aims. To further investigate the antineuroblastoma effect of rutin which is a type of flavonoid. Methods. The antiproliferation of rutin in human neuroblastoma cells LAN-5 were detected by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay. Chemotaxis of LAN-5 cells was assessed using transwell migration chambers and scratch wound migration assay. The cell cycle arrest and apoptosis in a dose-dependent manner was measured by flow cytometric and fluorescent microscopy analyses. The apoptosis-related proteins BAX and BCL2 as well as MYCN mRNA express were determined by RT-PCR analysis. Secreted TNF-α level were determined using specific enzyme-linked immunosorbent assay kits. Results. Rutin significantly inhibited the growth of LAN-5 cells and chemotactic ability. Flow cytometric analysis revealed that rutin induced G2/M arrest in the cell cycle progression and induced cell apoptosis. The RT-PCR showed that rutin could decrease BCL2 expression and BCL2/BAX ratio. In the meantime, the MYCN mRNA level and the secretion of TNF-α were inhibited. Conclusion. These results suggest that rutin produces obvious antineuroblastoma effects via induced G2/M arrest in the cell cycle progression and induced cell apoptosis as well as regulating the expression of gene related to apoptosis and so on. It supports the viability of developing rutin as a novel therapeutic prodrug for neuroblastoma treatment, as well as providing a new path on anticancer effect of Chinese traditional drug

消化内科护理风险及管理对策分析

Objective: To explore the common nursing risk in department of gastroenterology and clinical nursing management strategies, in order to provide the basis for nursing in the department of gastroenterology. Methods: Analyze and discuss of the common characteristics of nursing risk in our hospital department of gastroenterology, and summarize the countermeasure and method of correlation of risk management. The implementation of risk management as the observation group and the other as the control group, and clinical nursing effect between the two groups would be compared. Moreover, nursing ability improvement circumstance for the nursing staff was compared before and after the implementation of risk management. Results: The observation group after the risk management of nursing errors, medical disputes and the patients' satisfaction were better than the control group, there is statistical significance (P< 0.05). After the risk management in Department of gastroenterology, nursing work of nursing staff in various digestive operation is proficient, medical record documents writing norms, communication ability, the emergency ability is superior before the implementation of risk management, there is statistical significance (P<0.05). Conclusion: In the nursing management in the Department of gastroenterology, the implementation of risk management is helpful to improve the ability of nursing and the nursing quality, reduce nursing risk in Department of gastroenterology, and improve hospital patient satisfaction.目的  探讨消化内科中常见的护理风险以及临床护理管理对策，为消化内科的安全护理提供依据。方法  对本院消化内科常见的护理风险特点进行分析讨论，总结相关风险管理的对策与方法。将未实施风险管理作为对照组，实施风险管理为观察组，比较两组临床护理效果，并对护理人员实施风险管理前、后护理能力改善情况进行对比研究。结果  观察组实施风险管理后护理差错、医疗纠纷以及患者护理满意度方面均优于对照组，比较差异有显著性（P<0.05），具有统计学意义。实施风险管理后护理人员对消化内科各种护理工作操作熟练程度，病历文书书写规范性，沟通能力，应急能力等方面均优于实施风险管理前，比较差异有显著性（P<0.05），具有统计学意义。结论  在消化内科的护理管理中，实施风险管理有助于提高护理能力和护理质量，降低消化内科的护理风险，提高患者的满意度

Vortex-lattice melting in magnesium diboride in terms of the elastic theory

In the framework of elastic theory, we study the vortex-lattice melting transitions in magnesium diboride for magnetic fields both parallel and perpendicular to the anisotropy axis. Using the parameters from experiments, the vortex-lattice melting lines in the H-T diagram are located systematically by various groups of Lindemann numbers and the anisotropic parameters. It is observed that the theoretical result for the vortex melting with parallel and perpendicular fields agrees well with the experimental data.Comment: 4 pages, 4 figure

Učinkovitost uklanjanja onečišćenja i proizvodnja električne energije pri obradi procjednih voda mikrobnim gorivnim ćelijama s kemijskom katodom i aerobnom biokatodom

The effect of cathode type on contaminant removal efficiency and electricity production in disposing leachate was investigated in a self-assembled microbial fuel cell (MFC). When the landfill leachate was treated with the chemical-cathode MFC (CMFC) and aerobic bio-cathode MFC (ABMFC), the maximum output voltages were 699.0 mV and 459.4 mV, the maximum output powers were 197.7 mW m–3 and 147.6 mW m–3, and the internal resistances were 900 Ω and 700 Ω, respectively. After running the MFCs for 45 days, the COD removal ratios of CMFC and ABMFC were 56.5 % and 64.3 %, the Coulombic efficiencies were 14.3 % and 17.1 %, and the ammonia nitrogen removal ratios were 53.8 % and 58.1 %, respectively. This work is licensed under a Creative Commons Attribution 4.0 International License.Istraživan je utjecaj vrste katode na učinkovitost uklanjanja zagađivala i proizvodnju električne energije pri obradi procjedne vode samoorganizirajućim mikrobnim gorivnim ćelijama (MFC). Kada se procjedna voda s odlagališta obrađivala MFC-om s kemijskom katodom (CMFC) i aerobnom biokatodom (ABMFC), maksimalni izlazni naponi iznosili su 699,0 mV odnosno 459,4 mV, maksimalne izlazne snage 197,7 mW m–3 i 147,6 mW m–3, a unutarnji otpori 900 Ω i 700 Ω. Nakon 45 dana rada gorivnih ćelija, kemijska potrošnja kisika za CMFC i ABMFC smanjena je za 56,5 % i 64,3 %, kulonska učinkovitost bila je 14,3 % i 17,1 %, a uklonjeno je 53,8 % odnosno 58,1 % amonijačnog dušika. Ovo djelo je dano na korištenje pod licencom Creative Commons Imenovanje 4.0 međunarodna