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. ...

/pdf/a-comprehensive-review-of-zno-materials-and-devices-21a3zjadem.pdf

A comprehensive review of zno materials and devices

Single-crystalline nanoribbons were used as substrates for the epitaxial growth of different functional thin films deposited by laser ablation techniques. This simple method yields highly crystalline bilayer nanotapes with sharp structural and compositional interfaces. As an example, Co0.05Ti0.95O2@SnO2 nanotapes are shown to be ferromagnetic at room temperature. These composite nanotapes, with their various possible functionalities, represent an important new class of nanoscale building blocks for optoelectronic applications.

/pdf/functional-bimorph-composite-nanotapes-vnra1ou11x.pdf

Functional Bimorph Composite Nanotapes

Wires of different forms have been an integral part of human society for centuries. Electricity is being delivered through powerlines to every household; information is routinely transmitted through optical fibers, and bridge-building requires the use of mechanically robust cables. In the past 25 years, scientists have discovered a fundamentally new process for making nanoscopic wires, 1000 times thinner than human hairs, enabling a new generation of computing, integrated photonics, energy and biomedical technologies.

/pdf/introduction-1d-nanomaterials-nanowires-edkk3gmhvd.pdf

Introduction: 1D Nanomaterials/Nanowires.

Vertical integrated field effect transistor circuits and methods are described which are fabricated from Silicon, Germanium, or a combination Silicon and Germanium based on nanowires grown in place on the substrate. By way of example, vertical integrated transistors are formed from one or more nanowires which have been insulated, had a gate deposited thereon, and to which a drain is coupled to the exposed tips of one or more of the nanowires. The nanowires are preferably grown over a surface or according to a desired pattern in response to dispersing metal nanoclusters over the desired portions of the substrate. In one preferred implementation, SiCI4 is utilized as a gas phase precursor during the nanowire growth process. In place nanowire growth is also taught in conjunction with structures, such as trenches, while bridging forms of nanowires are also described.

Vertical integrated silicon nanowire field effect transistors and methods of fabrication

Uniform clusters of Pt have been deposited on the surface of capping-agent-free CeO2 nanooctahedra and nanorods using electron beam (e-beam) evaporation. The coverage of the Pt nanocluster layer can be controlled by adjusting the e-beam evaporation time. The resulting e-beam evaporated Pt nanocluster layers on the CeO2 surfaces have a clean surface and clean interface between Pt and CeO2. Different growth behaviors of Pt on the two types of CeO2 nanocrystals were observed, with epitaxial growth of Pt on CeO2 nanooctahedra and random growth of Pt on CeO2 nanorods. The structures of the Pt clusters on the two different types of CeO2 nanocrystals have been studied and compared by using them as catalysts for model reactions. The results of hydrogenation reactions clearly showed the clean and similar chemical surface of the Pt clusters in both catalysts. The support-dependent activity of these catalysts was demonstrated by CO oxidation. The Pt/CeO2 nanorods showed much higher activity compared with Pt/CeO2 nanooctahedra because of the higher concentration of oxygen vacancies in the CeO2 nanorods. The structure-dependent selectivity of dehydrogenation reactions indicates that the structures of the Pt on CeO2 nanorods and nanooctahedra are different. Thes differences arise because the metal deposition behaviors are modulated by the strong metal-metal oxide interactions.

/pdf/catalytic-properties-of-pt-cluster-decorated-ceo2-14yos0xubd.pdf

Peidong Yang

Papers

Functional Bimorph Composite Nanotapes

Introduction: 1D Nanomaterials/Nanowires.

Vertical integrated silicon nanowire field effect transistors and methods of fabrication

Catalytic properties of Pt cluster-decorated CeO2 nanostructures

Solution-Grown Zinc Oxide Nanowires