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

Although gold is the subject of one of the most ancient themes of investigation in science, its renaissance now leads to an exponentially increasing number of publications, especially in the context of emerging nanoscience and nanotechnology with nanoparticles and self-assembled monolayers (SAMs). We will limit the present review to gold nanoparticles (AuNPs), also called gold colloids. AuNPs are the most stable metal nanoparticles, and they present fascinating aspects such as their assembly of multiple types involving materials science, the behavior of the individual particles, size-related electronic, magnetic and optical properties (quantum size effect), and their applications to catalysis and biology. Their promises are in these fields as well as in the bottom-up approach of nanotechnology, and they will be key materials and building block in the 21st century. Whereas the extraction of gold started in the 5th millennium B.C. near Varna (Bulgaria) and reached 10 tons per year in Egypt around 1200-1300 B.C. when the marvelous statue of Touthankamon was constructed, it is probable that “soluble” gold appeared around the 5th or 4th century B.C. in Egypt and China. In antiquity, materials were used in an ecological sense for both aesthetic and curative purposes. Colloidal gold was used to make ruby glass 293 Chem. Rev. 2004, 104, 293−346

Gold nanoparticles: assembly, supramolecular chemistry, quantum-size-related properties, and applications toward biology, catalysis, and nanotechnology.

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Self-assembled monolayers of thiolates on metals as a form of nanotechnology.

Fundamentals of Plasmonics.- Electromagnetics of Metals.- Surface Plasmon Polaritons at Metal / Insulator Interfaces.- Excitation of Surface Plasmon Polaritons at Planar Interfaces.- Imaging Surface Plasmon Polariton Propagation.- Localized Surface Plasmons.- Electromagnetic Surface Modes at Low Frequencies.- Applications.- Plasmon Waveguides.- Transmission of Radiation Through Apertures and Films.- Enhancement of Emissive Processes and Nonlinearities.- Spectroscopy and Sensing.- Metamaterials and Imaging with Surface Plasmon Polaritons.- Concluding Remarks.

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Plasmonics: Fundamentals and Applications

The interest in nanoscale materials stems from the fact that new properties are acquired at this length scale and, equally important, that these properties * To whom correspondence should be addressed. Phone, 404-8940292; fax, 404-894-0294; e-mail, mostafa.el-sayed@ chemistry.gatech.edu. † Case Western Reserve UniversitysMillis 2258. ‡ Phone, 216-368-5918; fax, 216-368-3006; e-mail, burda@case.edu. § Georgia Institute of Technology. 1025 Chem. Rev. 2005, 105, 1025−1102

Chemistry and properties of nanocrystals of different shapes.

Measuring the absolute quantum efficiency of luminescent materials

Magnetic field-structured composites (FSCs) are made by structuring magnetic particle suspensions in uniaxial or biaxial (e.g., rotating) magnetic fields, while polymerizing the suspending resin. A uniaxial field produces chainlike particle structures, and a biaxial field produces sheetlike particle structures. In either case, these anisotropic structures affect the measured magnetic hysteresis loops, with the magnetic remanence and susceptibility increased significantly along the axis of the structuring field, and decreased slightly orthogonal to the structuring field, relative to the unstructured particle composite. The coercivity is essentially unaffected by structuring. We present data for FSCs of magnetically soft particles, and demonstrate that the altered magnetism can be accounted for by considering the large local fields that occur in FSCs. FSCs of magnetically hard particles show unexpectedly large anisotropies in the remanence, and this is due to the local field effects in combination with the large crystalline anisotropy of this material.

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Anisotropic magnetism in field-structured composites

We report high-pressure liquid chromatography (HPLC) and transmission electron microscopy studies of the size-dependent absorbance properties of Au and Ag nanoclusters dispersed in organic solvents. These nanosize metal clusters are synthesized by an inverse micelle synthetic technique at room temperature in inert oils and those investigated range in diameter from 1.3–8 nm. HPLC allows us to separate the clusters from all other chemicals and size select to a resolution of ±2 A. We use an on-line photodiode array to study the size-dependent absorbance properties of these clusters. For both Au and Ag clusters in the size range d=8 to d=1.5 nm, the plasmon linewidth broadens following a 1/R linewidth size dependence whose slope is greatest for Au. The peak asymmetry in the plasmon band shape is greatest for Au and increases with decreasing size for both Au and Ag clusters. The plasmon peak energy blue shifts with decreasing size for Au clusters while in the case of Ag nanoclusters a red shift is observed.

Optical properties of gold and silver nanoclusters investigated by liquid chromatography

We report the results of a computer simulation of the evolution of structure in a two component fluid consisting of a liquid phase and a dispersed colloidal phase subjected to a uniaxial field. Our primary objective is to understand the mechanism and kinetics of coarsening and the emergence of crystallinity. Using an efficient, linear-N simulation method we report studies of systems of N=10 000 particles over the concentration range of 10–50 vol %. We present a variety of methods of characterizing the structures that emerge, including the anisotropy of the conductivity, capacitance and dipolar interaction energy, the two-dimensional pair correlation function, principal moments of the gyration tensor, velocity correlation functions, microcrystallinity and coordination number, and the optical attenuation length. We conclude that athermal coarsening is effectively driven by the presence of defect structures and that as the concentration increases, the structures progressively lose the well-known “chain” anis...

Simulation of the athermal coarsening of composites structured by a biaxial field

We report a real-time, two-dimensional light scattering study of the evolution of structure in a concentrated electrorheological fluid during the liquid-solid'' phase transition. We find that after particle chaining along the electric field lines, strong light scattering lobes appear at a finite scattering wave vector [ital q] orthogonal to the field lines, and then brighten as they move to [ital q]=0. This indicates the existence of an unstable concentration fluctuation that signifies the segregation of chains into columns. We suggest a theoretical explanation for our results.

James E. Martin

Papers

Measuring the absolute quantum efficiency of luminescent materials

Anisotropic magnetism in field-structured composites

Optical properties of gold and silver nanoclusters investigated by liquid chromatography

Simulation of the athermal coarsening of composites structured by a biaxial field

Evolution of structure in a quiescent electrorheological fluid.