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

Department of Materials Science, University of Patras, 26504 Rio Patras, Greece, Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vass. Constantinou Avenue, 116 35 Athens, Greece, Institut de Biologie Moleculaire et Cellulaire, UPR9021 CNRS, Immunologie et Chimie Therapeutiques, 67084 Strasbourg, France, and Dipartimento di Scienze Farmaceutiche, Universita di Trieste, Piazzale Europa 1, 34127 Trieste, Italy

Chemistry of Carbon Nanotubes

Small but strong: A review of the mechanical properties of carbon nanotube–polymer composites

We review the present state of polymer nanocomposites research in which the fillers are single-wall or multiwall carbon nanotubes. By way of background we provide a brief synopsis about carbon nanotube materials and their suspensions. We summarize and critique various nanotube/polymer composite fabrication methods including solution mixing, melt mixing, and in situ polymerization with a particular emphasis on evaluating the dispersion state of the nanotubes. We discuss mechanical, electrical, rheological, thermal, and flammability properties separately and how these physical properties depend on the size, aspect ratio, loading, dispersion state, and alignment of nanotubes within polymer nanocomposites. Finally, we summarize the current challenges to and opportunities for efficiently translating the extraordinary properties of carbon nanotubes to polymer matrices in hopes of facilitating progress in this emerging area.

Polymer Nanocomposites Containing Carbon Nanotubes

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Principles Of Fluorescence Spectroscopy

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

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.

Arup R. Bhattacharyya

Papers

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

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

Morphology and electrical resistivity of melt mixed blends of polyethylene and carbon nanotube filled polycarbonate

Carbon nanotube-filled polycarbonate composites produced by melt mixing and their use in blends with polyethylene

Melt mixing of polycarbonate with multiwalled carbon nanotubes: microscopic studies on the state of dispersion