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

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

Within the space of a few years, hybrid organic–inorganic perovskite solar cells have emerged as one of the most exciting material platforms in the photovoltaic sector. This review describes the rapid progress that has been made in this area.

The emergence of perovskite solar cells

Long, balanced electron and hole diffusion lengths greater than 100 nanometers in the polycrystalline organolead trihalide compound CH3NH3PbI3 are critical for highly efficient perovskite solar cells. We found that the diffusion lengths in CH3NH3PbI3 single crystals grown by a solution-growth method can exceed 175 micrometers under 1 sun (100 mW cm(-2)) illumination and exceed 3 millimeters under weak light for both electrons and holes. The internal quantum efficiencies approach 100% in 3-millimeter-thick single-crystal perovskite solar cells under weak light. These long diffusion lengths result from greater carrier mobility, longer lifetime, and much smaller trap densities in the single crystals than in polycrystalline thin films. The long carrier diffusion lengths enabled the use of CH3NH3PbI3 in radiation sensing and energy harvesting through the gammavoltaic effect, with an efficiency of 3.9% measured with an intense cesium-137 source.

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Electron-hole diffusion lengths > 175 μm in solution-grown CH3NH3PbI3 single crystals

The talk with present the key results of the IPCC Working Group III 5th assessment report. Concluding four years of intense scientific collaboration by hundreds of authors from around the world, the report responds to the request of the world's governments for a comprehensive, objective and policy neutral assessment of the current scientific knowledge on mitigating climate change. The report has been extensively reviewed by experts and governments to ensure quality and comprehensiveness.

Climate change 2014 - Mitigation of climate change

A leucine zipper variant, a polynucleotide encoding the leucine zipper variant, a method of preparing a leucine zipper variant, a method of inhibiting HDM2- and/or HDMX using the leucine zipper variant, and a method of the prevention and/or treatment of cancer using the leucine zipper variant.

Leucine zipper variant and use thereof

Two-Dimensional calcium silicate nanosheets for trapping atmospheric water molecules in humidity-immune gas sensors.

Bi-functional ion exchangers for enhanced performance of dye-sensitized solar cells

A photoresist composition comprises a photosensitive resin including a blend of a photoresist polymer and a dye resin, a photo-acid generator, and a solvent, in which an amount of the dye resin is in a range from about 20 weight percent to about 80 weight percent based on a total weight of the photosensitive resin.

Photoresist compositions, methods of forming patterns and methods of manufacturing semiconductor devices

Lithium-sulfur batteries (LSBs) have been considered promising candidates for application in high-density energy storage systems owing to their high gravimetric and volumetric energy densities. However, LSB technology faces many barriers from the intrinsic properties of active materials that need to be solved to realize high-performance LSBs. Herein, an aqueous binder, that is, PPCP, based on polyethyleneimine (PEI), polyvinylpyrrolidone (PVP), citric acid (CA), and polyethylene oxide (PEO), was developed. The synthesized PPCP binder has incredible mechanical properties, suitable viscosity, and essential functional groups for developing an effective and reliable LSB system. This study demonstrates that CA is crucial in cross-linking PEI-PVP polymer molecules, and PEO segments significantly enhance the flexibility of the PPCP binder; thus, the binder can mechanically stabilize the cathode structure over many operating cycles. The redistribution of active materials during the charge-discharge processes and reduction of the shuttle effect originate from the excellent chemical interactions of PPCP with lithium polysulfides, which is confirmed by the density functional theory calculation, enabling an ultra-long electrochemical cycle life of 1800 cycles with a low decay rate of 0.0278% cycle-1.

Jung-Hoon Lee

Papers

Leucine zipper variant and use thereof

Two-Dimensional calcium silicate nanosheets for trapping atmospheric water molecules in humidity-immune gas sensors.

Bi-functional ion exchangers for enhanced performance of dye-sensitized solar cells

Photoresist compositions, methods of forming patterns and methods of manufacturing semiconductor devices

Aqueous Quaternary Polymer Binder Enabling Long-Life Lithium-Sulfur Batteries by Multifunctional Physicochemical Properties.