Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

抗原变异可使得多种致病微生物易于逃避宿主免疫应答。表达在感染红细胞表面的恶性疟原虫红细胞表面蛋白1（PfPMP1）与感染红细胞、内皮细胞、树突状细胞以及胎盘的单个或多个受体作用，在黏附及免疫逃避中起关键的作用。每个单倍体基因组var基因家族编码约60种成员，通过启动转录不同的var基因变异体为抗原变异提供了分子基础。

疟原虫var基因转换速率变化导致抗原变异[英]／Paul H, Robert P, Christodoulou Z, et al//Proc Natl Acad Sci U S A

Single-layer metal dichalcogenides are two-dimensional semiconductors that present strong potential for electronic and sensing applications complementary to that of graphene.

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Electronics and optoelectronics of two-dimensional transition metal dichalcogenides.

The semiconductor ZnO has gained substantial interest in the research community in part because of its large exciton binding energy (60meV) which could lead to lasing action based on exciton recombination even above room temperature. Even though research focusing on ZnO goes back many decades, the renewed interest is fueled by availability of high-quality substrates and reports of p-type conduction and ferromagnetic behavior when doped with transitions metals, both of which remain controversial. It is this renewed interest in ZnO which forms the basis of this review. As mentioned already, ZnO is not new to the semiconductor field, with studies of its lattice parameter dating back to 1935 by Bunn [Proc. Phys. Soc. London 47, 836 (1935)], studies of its vibrational properties with Raman scattering in 1966 by Damen et al. [Phys. Rev. 142, 570 (1966)], detailed optical studies in 1954 by Mollwo [Z. Angew. Phys. 6, 257 (1954)], and its growth by chemical-vapor transport in 1970 by Galli and Coker [Appl. Phys. ...

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A comprehensive review of zno materials and devices

A chemical approach to the formation of columnar defects involving the growth and incorporation of MgO nanorods into high temperature superconductors (HTS’s) has been developed. MgO nanorods were incorporated into Bi2Sr2CaCu2Oz, Bi2Sr2Ca2Cu3Oz, and Tl2Ba2Ca2Cu3Oz superconductors at areal densities up to 2 × 1010/cm2. Microstructural analyses of the composites demonstrate that the MgO nanorods create a columnar defect structure in the HTS matrices, form a compositionally sharp interface with the matrix, and self-organize into orientations perpendicular and parallel to the copper oxide planes. Measurements of the critical current density demonstrate significant enhancements in the MgO nanorod/HTS composites at elevated temperatures and magnetic fields compared with reference samples.

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Nanostructured high-temperature superconductors: Creation of strong-pinning columnar defects in nanorod/superconductor composites

Mesoporous Co3O4 has been prepared using porous silica as a hard template via a nanocasting route and its electrocatalytic properties were investigated as an oxygen evolution catalyst for the electrolysis of water. The ordered mesostructured Co3O4 shows dramatically increased catalytic activity compared to that of bulk Co3O4. Enhanced catalytic activity was achieved with high porosity and surface area, and the water oxidation overpotential (η) of the ordered mesoporous Co3O4 decreases significantly as the surface area increases. The mesoporous Co3O4 also shows excellent structural stability in alkaline media. After 100 min under 0.8 V (versus Ag/AgCl) applied bias, the sample maintains the ordered mesoporous structure with little deactivation of the catalytic properties.

Mesoporous Co3O4 as an electrocatalyst for water oxidation

The following article is based on the Outstanding Young Investigator Award presentation given by Peidong Yang of the University of California, Berkeley, on April 14, 2004, at the Materials Research Society Spring Meeting in San Francisco.Yang was cited for “innovative synthesis of a broad range of nanowires and nanowireheterostructure materials, and the discovery of optically induced lasing in individual nanowire devices.” One-dimensional nanostructures are of both fundamental and technological interest.They not only exhibit interesting electronic and optical properties associated with their low dimensionality and the quantum confinement effect, but they also represent critical components in potential nanoscale devices. In this article, the vapor–liquid–solid crystal growth mechanism will be briefly introduced for the general synthesis of nanowires of different compositions, sizes, and orientation. Unique properties, including light-emission and thermoelectricity, will be discussed. In addition to the recent extensive studies on “single-component” nanowires, of increasing importance is incorporating different interfaces and controlling doping profiles within individual single-crystalline nanowires. Epitaxial growth plays a significant role in fabricating such nanowire heterostructures. Recent research on superlattice nanowires and other nanostructures with horizontal junctions will be presented. The implication of these heterojunction nanowires in light-emission and energy conversion will be discussed. Ways to assemble these one-dimensional nanostructures will also be presented.

The Chemistry and Physics of Semiconductor Nanowires

A simple thermal oxidation-etching process was developed to translate vertical silicon nanowire arrays into silica nanotube arrays. The obtained nanotubes perfectly retain the orientation of original silicon nanowire arrays. The inner tube diameter ranges from 10 to 200 nm. High-temperature oxidation produces relative thick, rigid, and pinhole-free walls that are made of condensed silica. This method could be useful for fabrication of single nanotube sensors and nanofluidic systems.

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Fabrication of silica nanotube arrays from vertical silicon nanowire templates.

Mesoporous silica fibers with accessible, highly ordered large periodic pores are directly drawn from a highly viscous surfactant/silicate solution. Poly(ethylene oxide)-b-poly(propylene oxide)-b-poly(ethylene oxide) triblock copolymers are used as the structure-directing agents under acidic conditions during the syntheses. These fibers have uniform exterior diameters of submicron to several hundred micron and no apparent limit on aspect ratios. They are made up of either supercage arrays or 2-dimensional channel arrays with pore sizes as large as 63 A.

Peidong Yang

Papers

Nanostructured high-temperature superconductors: Creation of strong-pinning columnar defects in nanorod/superconductor composites

Mesoporous Co3O4 as an electrocatalyst for water oxidation

The Chemistry and Physics of Semiconductor Nanowires

Fabrication of silica nanotube arrays from vertical silicon nanowire templates.

Triblock-Copolymer-Directed Syntheses of Large-Pore Mesoporous Silica Fibers