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

The chemistry of graphene oxide is discussed in this critical review Particular emphasis is directed toward the synthesis of graphene oxide, as well as its structure Graphene oxide as a substrate for a variety of chemical transformations, including its reduction to graphene-like materials, is also discussed This review will be of value to synthetic chemists interested in this emerging field of materials science, as well as those investigating applications of graphene who would find a more thorough treatment of the chemistry of graphene oxide useful in understanding the scope and limitations of current approaches which utilize this material (91 references)

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The chemistry of graphene oxide

There is intense interest in graphene in fields such as physics, chemistry, and materials science, among others. Interest in graphene's exceptional physical properties, chemical tunability, and potential for applications has generated thousands of publications and an accelerating pace of research, making review of such research timely. Here is an overview of the synthesis, properties, and applications of graphene and related materials (primarily, graphite oxide and its colloidal suspensions and materials made from them), from a materials science perspective.

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Graphene and Graphene Oxide: Synthesis, Properties, and Applications

The outstanding electrical, mechanical and chemical properties of graphene make it attractive for applications in flexible electronics. However, efforts to make transparent conducting films from graphene have been hampered by the lack of efficient methods for the synthesis, transfer and doping of graphene at the scale and quality required for applications. Here, we report the roll-to-roll production and wet-chemical doping of predominantly monolayer 30-inch graphene films grown by chemical vapour deposition onto flexible copper substrates. The films have sheet resistances as low as approximately 125 ohms square(-1) with 97.4% optical transmittance, and exhibit the half-integer quantum Hall effect, indicating their high quality. We further use layer-by-layer stacking to fabricate a doped four-layer film and measure its sheet resistance at values as low as approximately 30 ohms square(-1) at approximately 90% transparency, which is superior to commercial transparent electrodes such as indium tin oxides. Graphene electrodes were incorporated into a fully functional touch-screen panel device capable of withstanding high strain.

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Roll-to-roll production of 30-inch graphene films for transparent electrodes

Processable, single-layered graphene oxide (GO) is an intriguing nanomaterial with tremendous potential for electronic applications. We spin-coated GO thin-films on quartz and characterized their sheet resistance and optical transparency using different reduction treatments. A thermal graphitization procedure was most effective, producing films with sheet resistances as low as 102 −103 Ω/square with 80% transmittance for 550 nm light. Our experiments demonstrate solution-processed GO films have potential as transparent electrodes.

Evaluation of Solution-Processed Reduced Graphene Oxide Films as Transparent Conductors

Electromagnetic interference shielding of graphene/epoxy composites

We demonstrate that solution-processed graphene thin films can serve as transparent conductive anodes for organic photovoltaic cells. The graphene electrodes were deposited on quartz substrates by spin coating of an aqueous dispersion of functionalized graphene, followed by a reduction process to reduce the sheet resistance. Small molecular weight organic solar cells can be directly deposited on such graphene anodes. The short-circuit current and fill factor of these devices on graphene are lower than those of control device on indium tin oxide due to the higher sheet resistance of the graphene films. We anticipate that further optimization of the reduction conditions will improve the performance of these graphene anodes.

Organic solar cells with solution-processed graphene transparent electrodes

Theoretical estimates indicate that graphene thin films can be used as transparent electrodes for thin-film devices such as solar cells and organic light-emitting diodes, with an unmatched combination of sheet resistance and transparency. We demonstrate organic light-emitting diodes with solution-processed graphene thin film transparent conductive anodes. The graphene electrodes were deposited on quartz substrates by spin-coating of an aqueous dispersion of functionalized graphene, followed by a vacuum anneal step to reduce the sheet resistance. Small molecular weight organic materials and a metal cathode were directly deposited on the graphene anodes, resulting in devices with a performance comparable to control devices on indium−tin-oxide transparent anodes. The outcoupling efficiency of devices on graphene and indium−tin-oxide is nearly identical, in agreement with model predictions.

Zunfeng Liu

Papers

Evaluation of Solution-Processed Reduced Graphene Oxide Films as Transparent Conductors

Electromagnetic interference shielding of graphene/epoxy composites

Organic solar cells with solution-processed graphene transparent electrodes

Organic Light-Emitting Diodes on Solution-Processed Graphene Transparent Electrodes

Organic Photovoltaic Devices Based on a Novel Acceptor Material: Graphene