Hydrogen storage inside a toroidal carbon nanostructure C120: Density functional theory computer simulation

Ab initio density functional calculations were performed for a toroidal carbon C₁₂₀ nanostructure. Hydrogen molecules, n = 1–15, were added inside the nanotorus and for each one of these systems a geometry optimization was obtained. The cohesive energy shows that these structures are energetically stable. For example, the binding energies are ?34.95 and ?36.19 Hartrees and the interatomic distances H? H are 0.753 and 0.772 Å for 1 and 14 molecules, respectively. Considering only molecular hydrogen, we have always seen so far weak physisorption into the C₁₂₀ nanotorus. There is no chemisorption until the number oh hydrogen molecules are increased to 14. In this case, four hydrogen atoms are chemisorbed. With 15 molecules, there are 10 hydrogen atoms chemisorbed just at the inner nanotorus surface forming 10 H? C bondings with bond length close to that in methane. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2495–2508, 2010     

THE SIMULATION AND OPTIMIZATION OF GRADIENT ELUTION HPLC

The movement of a particular component along an HPLC column is studied on the ba-sis of equilibrium equations. Numerical simulation of multi--step gradient elution HPLC isperformed by means o? a personal computer program. The location x, as a fraction of thecolumn length, for a given time t o? each compound is calculated, the velocity and corre-sponding acceleration are given as well. Diagrams for x,dx/dt and d~2x/dt~2 versus t display themovement process of the different components along the HPLC column during gradient elu-tion. The prediction of the retention time and peak width, and the optimization for the multi-step gradient elution HPLC are all based on such simulation and the molecular structure ofthe. components is separated as well.     

PHOTOREACTIVATION IN THE EXTREME HALOPHILIC ARCHAEBACTERIUM Halobacterium cutirubrum

Abstract— Photoreactivation in the extreme halophilic archaebacterium Halobacterium cutirubrum was studied both in vivo and in vitro. Cells irradiated with ultraviolet (UV)-fluences up to 350 J/m² could be completely photoreactivated, indicating very efficient repair of pyrimidine dimers in UV-irradiated DNA. Dark repair is apparently absent in Halobacterium since liquid holding under non-growth conditions did not influence the survival of UV-irradiated cells, while cells remained completely photoreactivable with no change in the kinetics of photoreactivation. Experiments with Halobacterium isolates of different carotenoid content indicated that carotenoids do not influence either UV-inactivation or photoreactivation. Small differences in the rates of UV-inactivation and photoreactivation could be assigned to the occurrence of gas vesicles. Flash experiments and the temperature dependence of photoreactivation indicated an enzymatical reaction. This was confirmed by in vitro experiments with partially purified photoreactivating enzyme. The in vivo action spectrum of photoreactivation showed a main band in the 400-470 nm region with a maximum at 440 nm. Comparison with action spectra of other microorganisms classified the Halobacterium enzyme as a 8-hydroxy-5-deazaflavin type photoreactivating enzyme.     

AN APPROXIMATE PROJECTION SCHEME FOR INCOMPRESSIBLE FLOW USING SPECTRAL ELEMENTS

An approximate projection scheme based on the pressure correction method is proposed to solve the Navier–Stokes equations for incompressible flow. The algorithm is applied to the continuous equations; however, there are no problems concerning the choice of boundary conditions of the pressure step. The resulting velocity and pressure are consistent with the original system. For the spatial discretization a high-order spectral element method is chosen. The high-order accuracy allows the use of a diagonal mass matrix, resulting in a very efficient algorithm. The properties of the scheme are extensively tested by means of an analytical test example. The scheme is further validated by simulating the laminar flow over a backward-facing step.     

金属卟啉催化条件下有机化合物与二氧化碳的电羧化反应Ⅰ. 金属卟啉对苄基氯电羧化催化活性的研究

本文研究了系列金属卟啉对苯基氯(phCH~2Cl)和CO~2电羧化反应的催化活性.用熔点,MS,IR,UV鉴别产物为苯乙酸卟脂,利用高效液相色谱(HPLC)定量分析了羧化产物,选出最佳电羧化电解电位为-1.6v(相对于饱和甘汞电极,vs.SCE,下同). 并对催化活性较高的钴卟啉系列配合物进行了深入研究. 探讨了金属卟啉具有催化活性的原因,认为能形成M(Ⅰ)中间体的金属卟啉配合物.具有较高的催化活性.     

Preparation of sulfur‐quinone polyurethanes and their use to inhibit the corrosion of iron particles

A sulfur‐quinone diol monomer, 2,5‐bis‐(2‐hydroxyethylthio)‐1,4‐benzoquinone (SQM‐2), was prepared by the reaction of 2‐mercaptoethanol with benzoquinone. SQM‐2 and polycaprolactone diol (number‐average molecular weight = 1250) were condensed with toluene diisocyanate to give sulfur‐quinone polyurethanes. Two compositions were prepared, SQPU‐1 containing 7 mol % SQM‐2 and SQPU‐2 containing 35 mol % SQM‐2. These thermoplastic polyurethanes were soluble in solvents used in magnetic tape coating processes. The polymers were used to prepare magnetic coatings containing state‐of‐the‐art commercial iron particles. The sulfur‐quinone polyurethanes protected the iron particles against corrosion from a pH 2.0 aqueous buffer. © 2000 John Wiley & Sons, Inc. J Polym Sci A: Polym Chem 38: 3278–3283, 2000     

The coherent scattering function of the reptation model: Simulations compared to theory

We present results of Monte Carlo simulations measuring the coherent structure function of a chain moving through an ordered lattice of fixed topological obstacles. Our computer experiments use chains up to 320 beads and cover a large range of wave vectors and a time range exceeding the reptation time. For additional information we also measured the coherent structure function of internal pieces of the chain. We compare our results i) to the predictions of the primitive chain model, ii) to an approximate form resulting from Rouse motion in a coiled tube, and iii) to our recent evaluation of the full reptation model. i) The primitive chain model can fit the data for times , where T ₂ is the Rouse time of the chain. Besides some phenomenological amplitude factor this fit involves the reptation time T ₃ as a second fit parameter. For the chain lengths measured, the asymptotic behavior is not attained. ii) The model of Rouse motion in a tube, which we have criticized before on theoretical grounds, is shown to fail also on the purely phenomenological level. iii) Our evaluation of the full reptation model yields an excellent fit to the data for both total chains and internal pieces and for all wave vectors and all times, provided specific micro-structure effects of the MC dynamics are negligible. Such micro-structure effects show up for wave vectors of the order of the inverse segment size and enforce the introduction of some phenomenological, wave-vector-dependent prefactor. For the dynamics of the total chain our data analysis based on the full reptation model shows the importance of tube length fluctuations. Universal (Rouse-type) internal relaxation, however, is unimportant. It can be observed only in the form of the diffusive motion of a short central subchain in the tube. Finally, we present a fit formula which in a large range of wave vectors and chain lengths reproduces the numerical results of our theory for the scattering from the total chain.Received: 9 July 2003, Published online: 11 November 2003PACS: 83.10.Kn Reptation and tube theories - 82.35.Lr Physical properties of polymers - 83.10.Rs Computer simulation of molecular and particle dynamics     

Relation between interface states and temperature behavior of the barrier height of silver contacts on clean cleaved n-type silicon

The properties of silver-silicon interfaces formed by cleaving n-type silicon in ultra high vacuum (UHV) in a stream of evaporating silver atoms were studied. The barrier heights of these contacts were measured at different temperatures by using C-V techniques. All measurements were performed in UHV. The dependence of the barrier height upon temperature did not follow the temperature dependence of the Si band gap as it is usually found. The measured temperature behavior depended on the roughness of the Si surface. The temperature behavior can be explained by assuming a specific band structure of the interface states. For Ag contacts on atomically smooth n-type Si, the interface states were found to be arranged in two bands, one band 4 × 10^?3 eV wide with acceptor type states 0.18 eV below the intrinsic level E_i and a density of 10¹⁷ states/cm² eV, and the other 1 eV wide with donor type states with its upper edge 0.28 eV below E_i, and a density of 4 × 10¹⁴ states/cm²eV.     

用倒相换能器抑制声表面波谐振滤波器的直达讯号

关键词：