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

In this critical review, metal oxides-based materials for electrochemical supercapacitor (ES) electrodes are reviewed in detail together with a brief review of carbon materials and conducting polymers. Their advantages, disadvantages, and performance in ES electrodes are discussed through extensive analysis of the literature, and new trends in material development are also reviewed. Two important future research directions are indicated and summarized, based on results published in the literature: the development of composite and nanostructured ES materials to overcome the major challenge posed by the low energy density of ES (476 references).

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A review of electrode materials for electrochemical supercapacitors

Supercapacitors, also called ultracapacitors or electrochemical capacitors, store electrical charge on high-surface-area conducting materials. Their widespread use is limited by their low energy storage density and relatively high effective series resistance. Using chemical activation of exfoliated graphite oxide, we synthesized a porous carbon with a Brunauer-Emmett-Teller surface area of up to 3100 square meters per gram, a high electrical conductivity, and a low oxygen and hydrogen content. This sp 2 -bonded carbon has a continuous three-dimensional network of highly curved, atom-thick walls that form primarily 0.6- to 5-nanometer-width pores. Two-electrode supercapacitor cells constructed with this carbon yielded high values of gravimetric capacitance and energy density with organic and ionic liquid electrolytes. The processes used to make this carbon are readily scalable to industrial levels.

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Carbon-based Supercapacitors Produced by Activation of Graphene

Free-standing paper-like or foil-like materials are an integral part of our technological society. Their uses include protective layers, chemical filters, components of electrical batteries or supercapacitors, adhesive layers, electronic or optoelectronic components, and molecular storage. Inorganic 'paper-like' materials based on nanoscale components such as exfoliated vermiculite or mica platelets have been intensively studied and commercialized as protective coatings, high-temperature binders, dielectric barriers and gas-impermeable membranes. Carbon-based flexible graphite foils composed of stacked platelets of expanded graphite have long been used in packing and gasketing applications because of their chemical resistivity against most media, superior sealability over a wide temperature range, and impermeability to fluids. The discovery of carbon nanotubes brought about bucky paper, which displays excellent mechanical and electrical properties that make it potentially suitable for fuel cell and structural composite applications. Here we report the preparation and characterization of graphene oxide paper, a free-standing carbon-based membrane material made by flow-directed assembly of individual graphene oxide sheets. This new material outperforms many other paper-like materials in stiffness and strength. Its combination of macroscopic flexibility and stiffness is a result of a unique interlocking-tile arrangement of the nanoscale graphene oxide sheets.

Preparation and Characterization of Graphene Oxide Paper

Worldwide commercial interest in carbon nanotubes (CNTs) is reflected in a production capacity that presently exceeds several thousand tons per year. Currently, bulk CNT powders are incorporated in diverse commercial products ranging from rechargeable batteries, automotive parts, and sporting goods to boat hulls and water filters. Advances in CNT synthesis, purification, and chemical modification are enabling integration of CNTs in thin-film electronics and large-area coatings. Although not yet providing compelling mechanical strength or electrical or thermal conductivities for many applications, CNT yarns and sheets already have promising performance for applications including supercapacitors, actuators, and lightweight electromagnetic shields.

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Carbon Nanotubes: Present and Future Commercial Applications

Crystallization and orientation studies in polypropylene/single wall carbon nanotube composite

Poly(vinyl alcohol) (PVA) composite films using poly(vinyl pyrrolidone) (PVP) and sodium dodecyl sulfate (SDS)-covered, well dispersed single wall carbon nanotubes (SWNT) exhibit significant improvement in tensile strength and modulus as compared to the control PVA and PVA/ PVP/SDS films. The evidence of load transfer to the nanotubes in the composite film has been obtained from the shift in the Raman SWNT D* band peak position.

Poly(vinyl alcohol)/SWNT Composite Film

Poly(p-phenylene benzobisoxazole) (PBO) has been synthesized in the presence of single-wall carbon nanotubes (SWNTs) in poly(phosphoric acid) (PPA) using typical PBO polymerization conditions. PBO and PBO/SWNT lyotropic liquid crystalline solutions in PPA have been spun into fibers using dry-jet wet spinning. The tensile strength of the PBO/SWNT fiber containing 10 wt % SWNTs is about 50% higher than that of the control PBO fibers containing no SWNTs. The structure and morphology of these fibers have been studied.

Synthesis, Structure, and Properties of PBO/SWNT Composites &

Carbon nanotubes (CNTs) are regarded as ideal filler materials for polymeric fiber reinforcement due to their exceptional mechanical properties and 1D cylindrical geometry (nanometer-size diameter and very high aspect ratio). The reported processing conditions and property improvements of CNT reinforced polymeric fiber are summarized in this review. Because of CNT polymer interaction, polymer chains in CNTs’ vicinity (interphase) have been observed to have more compact packing, higher orientation, and better mechanical properties than bulk polymer. Evidences of the existence of interphase polymers in composite fibers, characterizations of their structures, and fiber properties are summarized and discussed. Implications of interphase phenomena on a broader field of fiber and polymer processing to make much stronger materials are now in the early stages of exploration. Beside improvements in tensile properties, the presence of CNTs in polymeric fibers strongly affects other properties, such as thermal stabi...

Satish Kumar

Papers

Crystallization and orientation studies in polypropylene/single wall carbon nanotube composite

Poly(vinyl alcohol)/SWNT Composite Film

Synthesis, Structure, and Properties of PBO/SWNT Composites &

Polymer/Carbon Nanotube Nano Composite Fibers–A Review

The role of aligned polymer fiber-based constructs in the bridging of long peripheral nerve gaps.