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.

Noncontact methods of generating strong fluid vorticity are important to problems involving heat and mass transfer, fluid mixing, active wetting, and droplet transport. Furthermore, because zero or even negative shear viscosities can be induced, vorticity can greatly extend the control range of the smart fluids used in magnetorheological devices. In recent work we have shown that a particular class of ac/ac/dc triaxial fields (symmetry-breaking rational fields) can create strong vorticity in magnetic particle suspensions and have presented a theory of the vorticity that is based on the symmetry of the 2-d Lissajous trajectories of the field and its converse. In this paper we demonstrate that there are three countably infinite sets of fully alternating ac/ac/ac triaxial fields whose frequencies form rational triads that have the symmetry required to drive fluid vorticity. The symmetry of the 3-d Lissajous trajectories of the field and its converse can be derived and from this the direction of the vorticity axis can be predicted, as can the dependence of the sign of the vorticity on the phase relations between the three field components. Experimental results are presented that validate the symmetry theory. These discoveries significantly broaden the class of triaxial fields that can be exploited to produce strong noncontact flow.

Fully alternating, triaxial electric or magnetic fields offer new routes to fluid vorticity

The bearings used in energy storage flywheels dissipate a significant amount of energy and can fail catastrophically. Magnetic bearings would both reduce energy dissipation and increase flywheel reliability. The component of magnetic bearing that creates lift is a magnetically soft material embedded into a rebate cut into top of the inner annulus of the flywheel. Because the flywheels stretch about 1% as they spin up, this magnetic material must also stretch and be more compliant than the flywheel itself, so it does not part from the flywheel during spin up. At the same time, the material needs to be sufficiently stiff that it does not significantly deform in the rebate and must have a sufficiently large magnetic permeability and saturation magnetization to provide the required lift. It must also have high electrical resistivity to prevent heating due to eddy currents. In this paper we investigate whether adequately magnetic, mechanically stiff composites that have the tensile elasticity, high electrical resistivity, permeability and saturation magnetism required for flywheel lift magnet applications can be fabricated. We find the best composites are those comprised of bidisperse Fe particles in the resin G/Flex 650. The primary limiting factor of such materials is the fatigue resistance to tensile strain.

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Elastic magnetic composites for energy storage flywheels

We have discovered that new flow patterns can be created by applying a dc field to the ac biaxial fields that are used to induce isothermal magnetic advection (IMA). IMA is a recently discovered fluid flow phenomenon that occurs in suspensions of magnetic platelets subjected to particular time-dependent, uniform, biaxial magnetic fields. IMA is characterized by the formation of emergent flow patterns called advection lattices. We find that a dc field can disrupt the antiparallel flow symmetry of the advection lattice and give rise to qualitatively new flow patterns, including vigorous rotational flows and a highly regular diamond lattice. The rotational flows are very robust and may have applications to heat transfer. The diamond lattice is an intriguing and challenging example of emergent dynamics. Both of these effects occur when the dc field is applied orthogonal to the plane of the biaxial field.

Stimulation of vigorous rotational flows and novel flow patterns using triaxial magnetic fields

We have synthesized periodic mesoporous silica thin films from homogeneous solutions. To synthesize the films, a thin layer of a pH 7 micellar coating solution that contains TMOS (tetramethoxysilane) is dip or spin-coated onto Si wafers, borosilicate glass, or quartz substrates. NH3 gas is diffused into the solution and causes rapid hydrolysis and condensation of the TMOS and the formation of periodic mesoporous thin films within 10 seconds. Combination of homogenous solutions and rapid product formation maximizes the concentration of the desired product and provides a controlled, predictable microstructure. The films have been made continuous and crack-free by optimizing initial silica concentration and film thickness. The films are being evaluated as high surface area, size-selective coatings for surface acoustic wave (SAW) sensors.

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James E. Martin

Papers

Fully alternating, triaxial electric or magnetic fields offer new routes to fluid vorticity

Elastic magnetic composites for energy storage flywheels

Stimulation of vigorous rotational flows and novel flow patterns using triaxial magnetic fields

Synthesis of periodic mesoporous silica thin films

Generating strange interactions in particle suspensions