There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

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

http://utw10193.utweb.utexas.edu/Archive/RuoffsPDFs/160.pdf

Synthesis of graphene-based nanosheets via chemical reduction of exfoliated graphite oxide

The remarkable mechanical properties of carbon nanotubes arise from the exceptional strength and stiffness of the atomically thin carbon sheets (graphene) from which they are formed. In contrast, bulk graphite, a polycrystalline material, has low fracture strength and tends to suffer failure either by delamination of graphene sheets or at grain boundaries between the crystals. Now Stankovich et al. have produced an inexpensive polymer-matrix composite by separating graphene sheets from graphite and chemically tuning them. The material contains dispersed graphene sheets and offers access to a broad range of useful thermal, electrical and mechanical properties. Individual sheets of graphene can be readily incorporated into a polymer matrix, giving rise to composite materials having potentially useful electronic properties. Graphene sheets—one-atom-thick two-dimensional layers of sp2-bonded carbon—are predicted to have a range of unusual properties. Their thermal conductivity and mechanical stiffness may rival the remarkable in-plane values for graphite (∼3,000 W m-1 K-1 and 1,060 GPa, respectively); their fracture strength should be comparable to that of carbon nanotubes for similar types of defects1,2,3; and recent studies have shown that individual graphene sheets have extraordinary electronic transport properties4,5,6,7,8. One possible route to harnessing these properties for applications would be to incorporate graphene sheets in a composite material. The manufacturing of such composites requires not only that graphene sheets be produced on a sufficient scale but that they also be incorporated, and homogeneously distributed, into various matrices. Graphite, inexpensive and available in large quantity, unfortunately does not readily exfoliate to yield individual graphene sheets. Here we present a general approach for the preparation of graphene-polymer composites via complete exfoliation of graphite9 and molecular-level dispersion of individual, chemically modified graphene sheets within polymer hosts. A polystyrene–graphene composite formed by this route exhibits a percolation threshold10 of ∼0.1 volume per cent for room-temperature electrical conductivity, the lowest reported value for any carbon-based composite except for those involving carbon nanotubes11; at only 1 volume per cent, this composite has a conductivity of ∼0.1 S m-1, sufficient for many electrical applications12. Our bottom-up chemical approach of tuning the graphene sheet properties provides a path to a broad new class of graphene-based materials and their use in a variety of applications.

Graphene-based composite materials

Polymer/layered silicate nanocomposites: a review from preparation to processing

In this review, state-of-the-art polymer electrolytes are discussed with respect to their electrochemical and physical properties for their application in lithium polymer batteries. We divide polymer electrolytes into the two large categories of solid polymer electrolytes and gel polymer electrolytes (GPE). The performance requirements and ion transfer mechanisms of polymer electrolytes are presented at first. Then, solid polymer electrolyte systems, including dry solid polymer electrolytes, polymer-in-salt systems (rubbery electrolytes), and single-ion conducting polymer electrolytes, are described systematically. Solid polymer electrolytes still suffer from poor ionic conductivity, which is lower than 10−5 S cm−1. In order to further improve the ionic conductivity, numerous new types of lithium salt have been studied and inorganic fillers have been incorporated into solid polymer electrolytes. In the section on gel polymer electrolytes, the types of plasticizer and preparation methods of GPEs are summarized. Although the ionic conductivity of GPEs can reach 10−3 S cm−1, their low mechanical strength and poor interfacial properties are obstacles to their practical application. Significant attention is paid to the incorporation of inorganic fillers into GPEs to improve their mechanical strength as well as their transport properties and electrochemical properties.

Polymer electrolytes for lithium polymer batteries

Graphite oxide, a pseudo-two-dimensional solid in bulk form, was synthesized from natural graphite powder by graphite oxidation with KMnO4 in concentrated H2SO4. Poly(vinyl acetate) intercalated graphite oxide nanocomposite was prepared by an in situ intercalative polymerization reaction, in which an n-octanol–graphite oxide intercalation compound was first obtained, vinyl acetate monomer was then dispersed into the interlayer of the modified graphite oxide, followed by thermally polymerizing the monomer. It was experimentally shown that the c-axis spacing increased to 1.152 nm when poly(vinyl acetate) was intercalated into the interlayer space of the graphite oxide. Thermal analysis and FT-IR spectrometry were also used to characterize the nanocomposite. The extractability of the intercalated poly(vinyl acetate) and the electrical properties of the nanocomposite were evaluated.

Min Xiao

Papers

Polymer electrolytes for lithium polymer batteries

Preparation and characterization of poly(vinyl acetate)-intercalated graphite oxide nanocomposite

Synthesis and properties of polystyrene/graphite nanocomposites

Facile synthesis of highly conductive polyaniline/graphite nanocomposites

Preparation and properties of sulfonated poly(fluorenyl ether ketone) membrane for vanadium redox flow battery application