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.

We demonstrate the ability to change the thermal conductivity of a magnetic platelet suspension from insulating to conducting by using either uniaxial or multiaxial ac magnetic fields to control the suspension structure and dynamics. The equivalent thermal conductivity of the suspension can be modified either by creating static particle structures that facilitate or block heat transfer, or by using multiaxial ac fields to drive emergent particle dynamics that create vigorous, organized, non-contact flow. The equivalent thermal conductivity of a single suspension can be varied over a 100-fold range, and an equivalent thermal conductivity as high as 18.3 W m−1 K−1 has been achieved in an aqueous suspension containing only 2.0 vol% platelets. This value is more than twice the conductivity of liquid mercury.

Multiaxial fields drive the thermal conductivity switching of a magneto-responsive platelet suspension

On the turbidity of silica gels: Aggregation in the presence of coulomb interactions

We have recently reported that two classes of time-dependent triaxial magnetic fields can induce vorticity in magnetic particle suspensions. The first class – symmetry-breaking fields – is comprised of two ac components and one dc component. The second class – rational triad fields – is comprised of three ac components. In both cases deterministic vorticity occurs when the ratios of the field frequencies form rational numbers. A strange aspect of these fields is that they produce fluid vorticity without generally having a circulating field vector, such as would occur in a rotating field. It has been shown, however, that the symmetry of the field trajectory, considered jointly with that of the converse field, allows vorticity to occur around one particular field axis. This axis might be any of the field components, and is determined by the relative frequencies of the field components. However, the symmetry theories give absolutely no insight into why vorticity should occur. In this paper we propose a particle-based model of vorticity in these driven fluids. This model proposes that particles form volatile chains that follow, but lag behind, the dynamic field vector. This model is consistent with the predictions of symmetry theory and gives reasonable agreement with previously reported torque density measurements for a variety of triaxial fields.

On the origin of vorticity in magnetic particle suspensions subjected to triaxial fields.

Etude theorique de la diffusion mutuelle d'un polymere ramifie marque au deuterium dans un polymere hote hydrogene de meme masse moleculaire en utilisant un modele de percolation de liaison. On montre que les profils de concentration obtenu sont des lois de puissance dans le temps et l'espace qui fournissent une mesure directe de la relation entre le rayon et le coefficient de diffusion

James E. Martin

Papers

Multiaxial fields drive the thermal conductivity switching of a magneto-responsive platelet suspension

On the turbidity of silica gels: Aggregation in the presence of coulomb interactions

On the origin of vorticity in magnetic particle suspensions subjected to triaxial fields.

Diffusion in branched polymer melts

Spectrophotometric studies on raw cane sugars in solution.