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.

Monte Carlo Modeling of Micro Scale Gas Flows

An information preservation (IP) method has been used to simulate many micro scale gas flows. It may efficiently reduce the statistical scatter inherent in conventional particle approaches such as the direct simulation Monte Carlo (DSMC) method. This paper reviews applications of IP to some benchmark problems. Comparison of the IP results with those given by experiment, DSMC, and the linearized Boltzmann equation, as well as the Navier-Stokes equations with a slip boundary condition, and the lattice Boltzmann equation, shows that the IP method is applicable to micro scale gas flows over the entire flow regime from continuum to free molecular.

Investigations of cohesive zone properties of the interface between metal film and ceramic substrate at nano- and micro-scales

Cohesive zone characterizations of the interface between metal film and ceramic substrate at micro- and nano-scales are performed in the present research. At the nano-scale, a special potential for special material interface (Ag/MgO) is adopted to investigate the interface separation mechanism by using MD simulation, and stress-separation relationship will be obtained. At the micro-scale, peeling experiment is performed for the Al film/Al2O3 substrate system with an adhesive layer at the interface. Adhesive is a mixture of epoxy and polyimide with mass ratio 1:1, by which a brittle cohesive property is obtained. The relationships between energy release rate, the film thickness and the adhesive layer thickness are measured during the steady-state peeling. The experimental result has a similar trend as modeling result for a weak adhesion interface case.

Rarefied gas dynamics: fundamentals, simulations and micro flows

Development of an efficient particle approach for micro-scale gas flow simulations

The micro-scale gas flows are usually low-speed flows and exhibit rarefied gas effects. It is challenging to simulate these flows because traditional CFD method is unable to capture the rarefied gas effects and the direct simulation Monte Carlo (DSMC) method is very inefficient for low-speed flows. In this study we combine two techniques to improve the efficiency of the DSMC method. The information preservation technique is used to reduce the statistical noise and the cell-size relaxed technique is employed to increase the effective cell size. The new cell-size relaxed IP method is found capable of simulating micro-scale gas flows as shown by the 2D lid-driven cavity flows.

The micro-magnetic structures of Mn+ ion-implanted GaSb

The micro-magnetic structures of Mn+ ion-implanted GaSb are studied using a magnetic force microscope (MFM). MFM images reveal that there are many magnetic domains with different magnetization directions in our samples. The magnetic domain structures and the magnetization direction of typical MFM patterns are analyzed by numeric simulation.

The time and energy signals, counter plateau, energy resolution and gas gains performances of a new kind of micro-pattern gaseous detector-Micromegas

In present paper, a new Micromegas detector is developed, and its time and energy signals are obtained in the figure form. The rising time of fast time signal is less than 2 ns due to the very fast collection of avalanche electrons, and the rising time of the energy pulse is about 100 ns, which is corresponding to the total collecting time of the electrons and ions in the avalanche process. The counter plateau, energy resolution and the gas gains of the detector have been compared with other groups' experimental results and the Garfield simulation result.

Simulation of micromegas detector by garfield program

In this paper, a batch file which describes the detailed structure and the corresponding physical process of Micro-Mesh Gaseous Structure (Micromegas) detector, the macro commands and the control structures based on the Garfield program has been developed. And using the Garfield program controlled by this batch file, the detector's gain and spatial resolution have been investigated under different conditions. These results obtained by the simulation program not only exhibit the influences of the mesh and drift voltage, the mixture gas proportion, the distance between the mesh cathode and the printed circuit board readout anode, and the Lines Per Inch of the mesh cathode on the gain and spatial resolution of the detector, but also are very important to optimize the design, shorten the experimental period, and save cost during the detector development. Additionally, they also indicate that the Garfield program is a powerful tool for the Micromegas detector design and optimization.

Micro-PET探测器单元的研制和模拟研究

提高癌症患者治愈率的关键是早期诊断，及时治疗。现在，癌变组织的无创伤诊断已成为癌医学诊断的发展方向和潮流，发展一种快速、准确、方便、低廉的医用肿瘤诊断影像设备是非常实际和十分有意义的课题。 本论文描述了构成便携式肿瘤影像探测器的探测单元研制，包括探测器总体构型设计，选择闪烁晶体种类、形状及尺寸、选择与之匹配的读出器件-位置灵敏光电倍增管，设计简化的读出线路。 通过模拟计算和实验测试，确定探测器单元由64块BGO晶体构成8×8方阵，晶体尺寸5.9×5.9×10mm3，探测器性能通过137Csγ放射源测试。探测单元本征位置分辨达到3.12 mm（FWHM），为了提高探测单元的本征分辨，构建了2×2×10mm3 BGO晶体的19×19矩阵探测单元，后续读出不变，本征位置分辨为1.41mm（FWHM）。这一指标接近于目前同类探测器的最好水平。在此基础上用22Na正电子放射源对双探测单元构成的Micro-PET进行成像测试，给出了清晰二维平面影像。 闪烁晶体性能测试和探测器单元性能测试都与Monte Carlo模拟结果很好符合，说明Monte Carlo模拟结果可靠，对设计优化探测器单元有指导作用。该探测单元研制结果和双单元的符合研究,为研制一种快速、准确、方便、低廉的医用肿瘤诊断成像设备—微型正电子发射断层仪（Micro-PET）提供理论和实践经验

Monte Carlo simulation of miscibility of polymer blends with repulsive interactions: effect of chain structure

The effects of the chain structure and the intramolecular interaction energy of an A/B copolymer on the miscibility of the binary blends of the copolymer and homopolymer C have been studied by means of a Monte Carlo simulation. In the system, the interactions between segments A, B and C are more repulsive than those between themselves. In order to study the effect of the chain structure of the A/B copolymer on the miscibility, the alternating, random and block copolymers were introduced in the simulations, respectively. The simulation results show that the miscibility of the binary blends strongly depends on the intramolecular interaction energy ((ε) over bar (AB)) between segments A and B within the A/B copolymers. The higher the repulsive interaction energy, the more miscible the A/B copolymer and homopolymer C are. For the diblock copolymer/homopolymer blends, they tend to form micro phase domains. However, the phase domains become so small that the blend can be considered as a homogeneous phase for the alternating copolymer/ homopolymer blends. Furthermore, the investigation of the average end-to-end distance ((h) over bar) in different systems indicates that the copolymer chains tend to coil with the decrease Of (ε) over bar (AB) whereas the (h) over bar of the homopolymer chains depends on the chain structure of the copolymers.

THE APPLICATION OF ULTRAMICROELECTRODE IN HOMOGENEOUS CATALYTIC REACTION .5. ELECTROCHEMICAL-BEHAVIOR OF MACRO-MICRO-MACRO TRIPLE AND MICRO-MICRO TWIN ELECTRODES AND THE QUASI-FIRST-ORDER HOMOGENEOUS CATALYTIC REACTION (EC') AT GENERATION/COLLECTION ELECT

A new type of macro-micro-macro triple electrode has been fabricated, the steady-state currents of solution redox species have been observed at an ultramicroband electrode by linear potential scan voltammetry, and generation/collection experiments have al

Energy conversion in shape memory alloy heat engine - Part II: Simulation

In this paper, a theoretical model proposed in Part I (Zhu et al., 2001a) is used to simulate the behavior of a twin crank NiTi SMA spring based heat engine, which has been experimentally studied by Iwanaga et al. (1988). The simulation results are compared favorably with the measurements. It is found that (1) output torque and heat efficiency decrease as rotation speed increase; (2) both output torque and output power increase with the increase of hot water temperature; (3) at high rotation speed, higher water temperature improves the heat efficiency. On the contrary, at low rotation speed, lower water temperature is more efficient; (4) the effects of initial spring length may not be monotonic as reported. According to the simulation, output torque, output power and heat efficiency increase with the decrease of spring length only in the low rotation speed case. At high rotation speed, the result might be on the contrary.

Formation and structure of composite coating of HDA and micro-plasma oxidation on A3 steel

Composite coatings were obtained on A3 steel by hot dipping aluminum(HDA) at 720 ℃ for 6 min and micro-plasma oxidation(MPO) in alkali electrolyte. The surface morphology, element distribution and interface structure of composite coatings were studied by means of XRD, SEM and EDS. The results show that the composite coatings obtained through HDA/MPO on A3 steel consist of four layers. From the surface to the substrate, the layer is loose Al2O3 ceramic, compact Al2O3 ceramic, Al and FeAl intermetallic compound layer in turn. The adhesions among all the layers are strengthened because the ceramic layer formed at the Al surface originally, FeAl intermetallic compound layer and substrate are combined in metallurgical form through mutual diffusion during HDA process.Initial experiment results disclose that the anti-corrosion performance and wear resistance of composite coating are obviously improved through HDA/MPO treatment.

Rarefied Gas Flows in Micro-Channels

利用基于分子模型的统计模拟方法--信息保存方法(IP)统计模拟了实验条件下微槽道气体流动,仔细讨论了用IP方法模拟长槽道稀薄气流时遇到的问题,并给出了解决的方法,即采取守恒形式的控制方程避免质量流量计算误差积累,并利用超松弛方法使收敛过程加速。将IP计算结果与压力分布和质量流量实验数据进行了比较。