Monte Carlo simulations of segregation in Pt-Ni catalyst nanoparticles

We have investigated the segregation of Pt atoms in the surfaces of Pt-Ni nanoparticles, using modified embedded atom method potentials and the Monte Carlo method. The nanoparticles are constructed with disordered fcc configurations at two fixed overall concentrations (50 at. % Pt and 75 at. % Pt). We use octahedral and cubo-octahedral nanoparticles terminated by {111} and {100} facets to examine the extent of the Pt segregation to the nanoparticle surfaces at T=600 K. The model particles contain between 586 and 4033 atoms (particle size ranging from 2.5 to 5 nm). Our results imply that a complete {100}-facet reconstruction could make the cubo-octahendral Pt-Ni nanoparticles most energetically favorable. We predict that at 600 K due to segregation the equilibrium cubo-octahedral Pt50Ni50 nanoparticles with fewer than 1289 atoms and Pt75Ni25 nanoparticles with fewer than 4033 atoms would achieve a surface-sandwich structure, in which the Pt atoms are enriched in the outermost and third atomic shells while the Ni atoms are enriched in the second atomic shell. We also find that, due to an order-disorder transition, the Pt50Ni50 cubo-octahedral nanoparticles containing more than 2406 atoms would form a core-shell structure with a Pt-enriched surface and a Pt-deficient homogenous core.     

MRI相关定量参数在肩峰下撞击综合征诊断中的价值及与肩关节功能、治疗效果的关系

为分析MRI相关定量参数对肩峰下撞击综合征(SIS)的诊断价值,本研究将56例SIS患者设为SIS组,同期56例健康体检者设为对照组,对比了两组对象的一般资料、肩关节功能评分(Constant评分)及MRI相关定量参数水平,探讨了MRI定量参数与Constant评分、SIS发病相关影响因素、治疗效果的关系及对SIS的诊断价值。结果显示SIS组Constant评分、最短肩肱间距低于对照组,肩峰指数、肩锁关节骨赘高度高于对照组,且SIS组治疗有效患者肩峰指数、肩锁关节骨赘高度低于无效患者,最短肩肱间距高于无效患者(P<0.05);SIS患者肩峰指数、肩锁关节骨赘高度与Constant评分呈负相关,而最短肩肱间距与其呈正相关(P<0.05);各MRI相关定量参数均为SIS发病的重要影响因素(P<0.05)。应用各MRI相关定量参数联合诊断SIS特异度为87.50%,敏感度为80.36%。由此可知MRI相关定量参数对SIS诊断价值较高,且与肩关节功能和治疗效果有关。     

用低能电子衍射研究氢在Si(100)表面吸附引起的相变

描述了用低能电子衍射(LEED)研究不同温度下在Si(100)-c(8×8)表面吸氢引起的一系列相变过程。实验发现:在液氮温度下,在Si(100)-c(8×8)表面连续吸氢将引起表面经Si(100)-(4×1)-H向(2×1)-H最终向(1×1)-H转变;而在从700℃到室温间的不同温度下饱和吸氢,实验中观察到:Si(100)-c(8×8)表面将先转变至Si(100)-c(4×4)-H,然后至(2×1)-最终至(1×1)-H。     

Efficient calculation of electron diffraction for the structural determination of nanomaterials

A critical advance in the technique of low-energy electron diffraction is presented and shown to enable determining detailed structures of nanomaterials, based on experimental methods that already exist or have been proposed. Our new cluster approach speeds up the computation to scale as n logn, rather than the current n3 or n2, with n the number of atoms, for example. Applications are illustrated for C60 molecules adsorbed on a Cu(111) surface, with and without coadsorbed metal atoms, exhibiting sensitivity to important structural features such as buckyball size and deformation.     

场景轮廓的动态规划立体匹配算法

立体匹配算法是三维重建的关键步骤。由于实际场景中经常存在大片灰度相近的区域,稠密三维重建存在计算时间长、实时性差的问题。采用了场景的轮廓来重建场景的方法。基于场景中相邻点之间的视差应当是连续的假设,解决了轮廓在匹配时存在的"噪点"的问题,利用动态规划法对轮廓上各个点的视差进行约束以及求解最优解。由于提取轮廓后需要匹配的点数大为减少,用时可减少为原来的10%,得到与场景一致的轮廓视差图。     

发光二极管应用于光动力学疗法的可行性分析

讨论了发光二极管(Light-emitting-diode,LED)在航天医学中作为激光器的替代光源用于光动力学疗法(Photodynamic therapy,PDT)的可行性。分析了发光二极管用于光动力学疗法的优势,介绍了LED用于不同类型光敏剂进行PDT治疗的实验研究,概括了LED-PDT治疗系统在国内外的研制现状。说明了LED替代激光器作为PDT的激发光源是可行的。LED作为我国航天医学领域中的一种重要光源,为维护航天员的健康将会发挥重要作用。     

阵列光镊的发展与应用

在生命科学研究中和在微量液体环境下分离液体中的细胞、生物大分子或胶体颗粒一直是一项具有挑战性的工作。"光镊"技术自20世纪80年代被提出到现在,在生命科学研究领域已经得到了日益广泛的运用。激光对细胞捕获的作用已得到进一步扩展,二维"光镊阵列"技术是近年来"光镊"技术中最重要的发展之一。讨论了阵列光镊的发展现状及基本原理,分析了它在生命科学中的应用,并对其发展趋势进行了展望。