The concentration effect on the ‘hydrophobic’ and ‘hydrophilic’ behaviour around DMSO in dilute aqueous DMSO solutions. A computer simulation study

We have carried out a molecular dynamics study of dimethyl sulfoxide (DMSO) in water at 298 K at two different densities by simulating two different concentrations: 0.055 and 0.19 mole fraction. We have found an enhancement in the structure of water, an effect that becomes more pronounced as the concentration of DMSO increases. At both concentrations there is a well-defined hydration structure around the oxygen atom of DMSO, which is able to establish strong hydrogen bonds with surrounding water molecules. An increase in the concentration of DMSO depletes the solution of bulk water molecules, reducing the number of hydrogen bonds that water can have in the immediate vicinity of DMSO but increasing the strength of the hydrogen bonds made between the oxygen atom of DMSO and water. There is clear evidence of ‘hydrophobic’ hydration around the methyl groups of DMSO, which is enhanced as the concentration of DMSO increases.     

Reduction of dislocation density and improvement of optical quality in ZnO layers by MgO-buffer annealing

Optical properties of ZnO thin films with/without MgO-buffer annealing were investigated by low and room temperature photoluminescence measurements. The ZnO films were grown on c-sapphire substrates by plasma-assisted molecular-beam epitaxy employing a thin MgO-buffer layer. Dislocation density of ZnO layer was reduced from 5.3 × 10⁹ to 1.9 × 10⁹ cm⁻² by annealing MgO-buffer prior to the growth of ZnO. The intensity of free exciton emission from the sample with MgO-buffer annealing was almost twice of that from the sample without annealing, while the deep level emission from the sample with MgO-buffer annealing was about 1/3 of that without annealing. The MgO-buffer annealing improves optical quality of overgrown ZnO films.     

Photoluminescence linewidth broadening due to alloy/thickness fluctuation of CdxZn1 − xSe/ZnSe triple quantum wells

Photoluminescence (PL) linewidth broadening of Cd_xZn_{1 − x}Se/ZnSe triple quantum wells, grown on GaAs substrates by molecular beam epitaxy (MBE), has been investigated. Various quantum well (QW) samples have been prepared with different QW thickness and composition (Cd-composition). Measured and calculated PL linewidth are compared. Both composition and thickness fluctuations are considered for the calculation with the parameters such as the volume of exciton, nominal thickness and composition of QWs. Surface roughness measured by atomic force microscopy (AFM) is used to estimate the interface roughness. Results show that when Cd-composition increases additional linewidth broadening due to Zn/Cd interdiffusion is enhanced.     

分子信标的原理、应用及其研究进展

分子信标是一种设计巧妙的新型荧光标记核酸探针。特殊的发夹结构使分子信标具有很强的特异性识别靶标序列的能力 ,目前已成为分子生物学和生物技术中一种强有力的研究工具。本文介绍了分子信标的原理及其在 PCR、核酸序列的分析、活细胞内核酸的动态检测、蛋白质 (酶 )与核酸的相互作用等方面的应用和研究进展。     

Classical Molecular Dynamics Model for Coupled Two‐Component Plasmas – Ionization Balance and Time Considerations

The dynamic properties of ion‐electron two‐component plasmas (TCP) are studied by using classical molecular dynamics (MD) simulations. There is a variety of time dependent and structural results that MD is able to provide in complement to other methods, e.g., useful micro‐field sequences can be generated. The method deals with some specific difficulties: the mass ratio between ions and electrons enforces very small time‐steps appropriate to follow electrons motion while, ions must move significantly in order to build, self consistently, their spatial structure. This results in expensive simulations. Electron trajectories are trapped and de‐trapped with multiple electron collisions around ions resulting in the occurrence of quasi metastable bound electron states. An analysis of micro‐fields at neutral in a hydrogen plasma reveals the need to consider a complete hierarchy of time scales extended typically over 7 order of magnitude, i.e., from a time‐step: ～10^‐19s, to a time required to obtain statistical averages, ～10^‐11s. In order to extend the MD capabilities in representing real coupled plasmas a classical ionization/recombination process has been implemented allowing to follow the evolution of plasmas involving several ion stages and model the ionization balance. Here again TCP simulations deal with extended time‐scale providing information about relaxation of non equilibrium plasma states (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Conductivity exponent in three-dimensional percolation by diffusion based on molecular trajectory algorithm and blind-ant rules

Diffusion on random systems above and at their percolation threshold in three dimensions is carried out by a molecular trajectory method and a simple lattice random walk method, respectively. The classical regimes of diffusion on percolation near the threshold are observed in our simulations by both methods. Our Monte Carlo simulations by the simple lattice random walk method give the conductivity exponent μ/ν=2.32±0.02 for diffusion on the incipient infinite clusters and μ/ν=2.21±0.03 for diffusion on a percolating lattice above the threshold. However, while diffusion is performed by the molecular trajectory algorithm either on the incipient infinite clusters or on a percolating lattice above the threshold, the result is found to be μ/ν=2.26±0.02. In addition, it takes less time step for diffusion based on the molecular trajectory algorithm to reach the asymptotic limit comparing with the simple lattice random walk.     

胶体铁磁流体的光子特性研究

这篇综述回顾了我们今年来在铁磁流体方面的一些研究工作。铁磁流体是一种纳米磁颗粒或亚铁磁颗粒悬浮在基液（如：水或煤油）中形成的悬浮液。铁磁流体之所以受到广泛关注,是因为它们在许多方面都有着潜在应用,例如在机械工程和生物医学等领域。再次综述中,我们首先介绍了铁磁流体的场感应各向异性结构,然后,介绍了几种铁磁流体基软物质材料的光学性质,即：光学负折射、磁控光子待隙和非线性光学响应。我们采用的研究方法主要是分子动力学模拟,有效煤质近似和有限元模拟.     

Study of (1, 4) band in the comet-tail (AΠi-XΣ) system of CO

Ro-vibrational spectrum of the (1, 4) band in the comet-tail system of CO⁺ cation is observed employing the optical heterodyne and magnetic rotation enhanced velocity modulation spectroscopy in the range of 13 189-13 472 cm⁻¹. Two hundred and eighteen spectral lines are assigned to 12 branches of this band for the first time, thus, precise molecular constants of the levels involved are obtained by nonlinear least-squares fitting procedure combining with our previous spectrum of the (1, 2) band.     

Molecular dynamics simulation of the (0 0 0 1) α-Al2O3 and α-Cr2O3 surfaces

A simple, rigid pair-potential model is applied to investigate the dynamics of the (0 0 0 1) α-Al₂O₃ and α-Cr₂O₃ surfaces using the molecular dynamics technique. The simulations employ a two-stage equilibration process: in the first stage the simulation-cell size is determined via the constant-stress ensemble, and in the second stage the equilibration of the size-corrected simulation cell is continued in the canonical ensemble. The thermal expansion coefficients of bulk alumina and chromia are evaluated as a function of temperature. Furthermore, the surface relaxation and mean-square displacement of the atoms versus depth into the slab are calculated, and their behaviour in the surface region analysed in detail. The calculations show that even moderate temperatures (∼400 °C) give rise to displacements of the atoms at the surface which are similar to the lattice mismatch between α-alumina and chromia. This will help in the initial nucleation stage during thin film growth, and thus facilitate the deposition of α-Al₂O₃ on (0 0 0 1) α-Cr₂O₃ templates.