Adsorption of His-tagged peptide to Ni, Cu and Au (100) surfaces: Molecular dynamics simulation

Molecular dynamics (MD) simulations are performed to study the interaction of His-tagged peptide with three different metal surfaces in explicit water. The equilibrium properties are analyzed by using pair correlation functions (PCF) to give an insight into the behavior of the peptide adsorption to metal surfaces in water solvent. The intermolecular interactions between peptide residues and the metal surfaces are evaluated. By pulling the peptide away from the peptide in the presence of solvent water, peeling forces are obtained and reveal the binding strength of peptide adsorption on nickel, copper and gold. From the analysis of the dynamics properties of the peptide interaction with the metal surfaces, it is shown that the affinity of peptide to Ni surface is the strongest, while on Cu and An the affinity is a little weaker. In MD simulations including metals, the His-tagged region interacts with the substrate to an extent greater than the other regions. The work presented here reveals various interactions between His-tagged peptide and Ni/Cu/Au surfaces. The interesting affinities and dynamical properties of the peptide are also derived. The results give predictions for the structure of His-tagged peptide adsorbing on three different metal surfaces and show the different affinities between them, which assist the understanding of how peptides behave on metal surfaces and of how designers select amino sequences in molecule devices design. (c) 2007 Elsevier Ltd. All rights reserved.

变形过程中纳米金属镍的微结构演变

利用透射电镜对冷轧变形所致纳米结构金属镍的微结构组织演变特征进行了研究。结果表明，经过轧制变形后，纳米晶的平均晶粒尺寸为50-70mm，有少量位错结构，但没有发现位错堆积缠结；在晶界处及附近有台阶界面结构，以及与台阶形状相对应的应力场衬度。在变形后期，可以靠晶界发射不全位错从而促使层错生成，并依赖层错尺寸长大（即层错界面位错）的运动进行。而当层错尺寸长大时，其前沿局部变形应力逐渐变大，直至该应力大到一定值时，位错停止运动，层错尺寸也不再长大，并留下了台阶结构。

测量镀铬层界面韧性的激光屈曲法

为了测量强界面电镀铬层的界面韧性，利用连续CO_2激光器对钢基体上的电镀铬层表面进行循环扫描实验。结果表明：该种加热方式能够诱发铬层沿激光扫描方向呈周期性分布的屈曲变形。在此基础上，结合涂层屈曲变形理论，提出测量镀铬层界面韧性的激光屈曲法。该方法只需对一个屈曲单元的最大屈曲高度和屈曲半长进行测量，就可给出界面韧性。作为应用举例，利用该方法对上述镀铬层／钢基体结构界面韧性进行了测量。

SEM and EDS Characterisation of Layering TiOx Growth onto the Cutting Tool Surface in Hard Drilling Processes of Ti-Al-V Alloys

10 p.

微桥法镍膜的弹性模量和残余应力测量

利用MEMS技术制作了不同尺寸的镍(Ni)膜微桥结构样品.采用纳米压痕仪XP系统测量了微桥载荷与位移的关系,并结合微桥力学理论模型得到了两种不同尺寸的Ni膜的弹性模量和残余应力.结果表明,两种不同尺寸的Ni膜的弹性模量结果一致,为190 GPa左右,但是残余应力变化较大.与采用纳米压痕仪直接测得的带有硅(Si)基底的Ni膜弹性模量186.8±7.5 GPa相比较,两者符合较好.

电弧离子镀薄膜中的颗粒尺寸及其影响的扫描电镜观察

用扫描电镜对比分析了电弧离子镀增加直线磁场过滤对沉积TiN和TiAlN薄膜中颗粒的密度和尺寸的影响，，结果表明，TIN薄膜中颗粒的最大直径，从14μm减小到3μm，颗粒密度从lO~9／cm~2。降低到10~5／cm~2.TilN薄膜由于靶材中含有低熔点金属Al，因而发射出更大的颗粒，有的颗粒集团达到20μm，磁场过滤后颗粒尺寸减小，颗粒密度降低到10~6／cm~2。分析了脉冲叠加直流偏压对TiCrZrN复合薄膜相组成的影响。颗粒可使电弧离子镀rriN／crN多层膜的结合力降低，并使针孔产生遗传。使用直线型磁场过滤及脉冲叠加直流偏压不仅使颗粒密度和尺寸显著降低和减小，而且多层化对小颗粒产生了包覆作用。

Applying the Electrochemical Deposition Technology to Construct the Hybrid Devices

Nanowires functionalized by special molecules can be used to as the candidates for biological application in many areas. In this paper, nickel nanowires, which were fabricated by electrochemical deposition and functionalized by biotinylated peptide, were applied to constructing the hybrid device powered by F-1-ATPase motors.

Molecular Dynamics Simulation of the Bio-Adhesion in Molecular Motors

Molecular dynamics (MD) simulation is employed to study the bio-adhesion in F1 ATP molecular motor. Histidine-peptide is widely used as linkage in micro systems because of its strong binding strength to metals. This paper focuses on the adhesion between a synthetic peptide containing 6xHis-tag (Gly-Gly-Lys-Gly-Gly-Lys-Gly-Gly-His-His-His-His-His-His) and metal substrate, which is used to define the position of the F1 ATP molecular motor on the metal substrate. It is shown that the binding strength between histidine and nickel substrate is the strongest, while that of copper is smaller and that of gold substrate is the smallest. From the result of simulation, we find that the stability of adhesion between histidine and the metal substate result of the ringed structure in histidine.

La estructura y propiedades magnéticos de las nanopartículas de Fe50Ni50 obtenidas mediante el método de explosión eléctrica de hilo

[Es]Actualmente ninguna área científica es ajena a la revolución de la nanociencia; las nanopartículas atraen el interés de muchos investigadores desde el punto de vista de la ciencia fundamental y para sus aplicaciones tecnológicas. Las nanopartículas ofrecen la posibilidad de fabricar sensores que sean capaces de detectar desde un virus hasta concentraciones de substancias patógenas que no pueden ser detectadas por los métodos convencionales. Hoy en día existes 82 tratamientos contra el cáncer basadas en la utilización de nanopartículas y los materiales composite con nanopartículas se utilizan como medio de protección frente la radiación del rango de microondas. En la rama de ciencias ambientales, las nanopartículas metálicas sirven como materiales anticontaminantes. En este trabajo se ha estudiado la estructura y las propiedades magnéticas de las nanopartículas de FeNi preparadas mediante el método de explosión eléctrica de hilo. Con la técnica de Rayos–X(DRX) se ha determinado que las nanopartículas se cristalizan en un sistema cúbico FCC con un parámetro de celda de 3.596 Å, también, se ha obtenido el tamaño de dominio coherente que es de 35 nm. La muestra se ha sometido a un programa de temperatura controlada para seguir la evolución de la estructura cristalina y del tamaño del cristal, tanto en atmósfera oxidante como en vacío. Para el aprendizaje de los microscopios utilizados en este trabajo, se ha asistido al curso “Fundamentos de microscopia electrónica de barrido y microanálisis” impartido por SGIker de la UPV/EHU. Se han empleado los microscopios electrónicos SEM y TEM para obtener imágenes de gran resolución de la muestra y analizar su contenido elemental. Partiendo de las imágenes sacadas por el SEM se ha calculado el valor medio del tamaño de las partículas de la muestra, 58 nm. Mediante el Mastersizer 2000 se ha medido el tamaño de las partículas y/o agregados por método de difracción láser, disgregando la muestra todo lo posible hasta conseguir el tamaño medio que se aproxime al de una sola partícula, 100nm. Por último, para la caracterización magnética se ha servido del VSM que mide el momento magnético de una muestra cuando ésta vibra en presencia de un campo magnético estático, consiguiendo una imanación de saturación de 125 emu/g. Hemos fabricado y caracterizado las nanopartículas magnéticas de hierro-níquel y los resultados obtenidos han sido enviados a un congreso especializado de ciencia de materiales (ISMANAM - 2013, Italia).

纳米晶Ni疲劳行为的实验研究

系统研究了纳米晶Ni与粗晶Ni的疲劳行为。通过疲劳实验获得了这2种材料的疲劳应力--寿命曲线，并采用AFM对纳米晶Ni样品表面进行观察以研究其裂纹萌生的微观机制，利用纳米压痕仪对疲劳实验前后样品的力学性能和显微组织变化进行了研究。结果表明，纳米晶Ni具有比粗晶Ni更高的疲劳极限。AFM观察表明纳米晶疲劳后样品表面出现平均尺寸为73 nm的胞状起伏，疲劳后样品的晶粒尺寸没有发生明显改变。压痕硬度结果表明疲劳过程材料的力学性能也未发生明显变化。

Trace metals -- a potential threat to our fishing industry

Trace metals constitute a major form of water pollutant that can adversely affect fish production. The potentially toxic metals have been identified as lead, zinc, copper, arsenic, antimony, mercury beryllium, barium, cadmium, chromium, nickel, selenium among others. Preliminary laboratory studies have been directed to the determination of traces of lead in the aquatic biota and its toxicity. There are indications that the levels reported in effluents from some of the industries may be above the tolerant limits of local fish species and organisms that make up their food. Metal pollution could become a serious problem to freshwater fisheries in the future as a result of increasing urbanization and industrialization, unless efforts are made to prevent it

Fracture of materials undergoing solid-solid phase transformation

A large number of technologically important materials undergo solid-solid phase transformations. Examples range from ferroelectrics (transducers and memory devices), zirconia (Thermal Barrier Coatings) to nickel superalloys and (lithium) iron phosphate (Li-ion batteries). These transformations involve a change in the crystal structure either through diffusion of species or local rearrangement of atoms. This change of crystal structure leads to a macroscopic change of shape or volume or both and results in internal stresses during the transformation. In certain situations this stress field gives rise to cracks (tin, iron phosphate etc.) which continue to propagate as the transformation front traverses the material. In other materials the transformation modifies the stress field around cracks and effects crack growth behavior (zirconia, ferroelectrics). These observations serve as our motivation to study cracks in solids undergoing phase transformations. Understanding these effects will help in improving the mechanical reliability of the devices employing these materials.

In this thesis we present work on two problems concerning the interplay between cracks and phase transformations. First, we consider the directional growth of a set of parallel edge cracks due to a solid-solid transformation. We conclude from our analysis that phase transformations can lead to formation of parallel edge cracks when the transformation strain satisfies certain conditions and the resulting cracks grow all the way till their tips cross over the phase boundary. Moreover the cracks continue to grow as the phase boundary traverses into the interior of the body at a uniform spacing without any instabilities. There exists an optimal value for the spacing between the cracks. We ascertain these conclusion by performing numerical simulations using finite elements.

Second, we model the effect of the semiconducting nature and dopants on cracks in ferroelectric perovskite materials, particularly barium titanate. Traditional approaches to model fracture in these materials have treated them as insulators. In reality, they are wide bandgap semiconductors with oxygen vacancies and trace impurities acting as dopants. We incorporate the space charge arising due the semiconducting effect and dopant ionization in a phase field model for the ferroelectric. We derive the governing equations by invoking the dissipation inequality over a ferroelectric domain containing a crack. This approach also yields the driving force acting on the crack. Our phase field simulations of polarization domain evolution around a crack show the accumulation of electronic charge on the crack surface making it more permeable than was previously believed so, as seen in recent experiments. We also discuss the effect the space charge has on domain formation and the crack driving force.

Electro-optic integration of embedded electrodes and waveguides in LiNbO3 using a femtosecond laser

We describe the fabrication of a Mach-Zehnder optical modulator in LiNbO3 by femtosecond laser micormachining, which is composed of optical waveguides inscripted by a femtosecond laser and embedded microelectrodes subsequently using femtosecond laser ablation and selective electroless plating. A half-wave voltage close to 19 V is achieved at a wavelength of 632.8 nm with an interaction length of 2.6 mm. This simple and cost-effective technique opens up new opportunities for fabricating integrated electro-optic devices. (C) 2008 Optical Society of America

Fabrication of microelectrodes deeply embedded in LiNbO3 using a femtosecond laser

We present a novel technique to fabricate deeply embedded microelectrodes in LiNbO3 using femtosecond pulsed laser ablation and selective electroless plating. The fabrication process mainly consists of four steps, which are (1) micromachining of microgrooves on the surface of LiNbO3 by femtosecond laser ablation; (2) formation of AgNO3 films on substrates; (3) scanning the femtosecond laser beam in the fabricated microgrooves for modi. cation of the inner surfaces; and (4) electroless copper plating. The void-free electroless copper plating is obtained with appropriate cross section of microgrooves and uniform initiation of the autocatalytic deposition on the inner surface of grooves. The dimension and shape of the microelectrodes could be accurately controlled by changing the conditions of femtosecond laser ablation, which in turn can control the distribution of electric field inside LiNbO3 crystal for various applications, opening up a new approach to fabricate three-dimensional integrated electro-optic devices. (C) 2008 Elsevier B. V. All rights reserved.

Mechanism study of femtosecond laser induced selective metallization (FLISM) on glass surfaces

We investigate the mechanism of selective metallization on glass surfaces with the assistance of femtosecond laser irradiation followed by electroless plating. Irradiation of femtosecond laser makes it possible to selectively deposit copper microstructures in the irradiated area on glass surfaces coated with silver nitrate films. The energy-dispersive X-ray (EDX) analyses reveal that silver atoms are produced on the surface of grooves formed by laser ablation, which serve as catalysis seeds for subsequent electroless copper plating. (C) 2008 Elsevier B.V. All rights reserved.