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

Researchers must find a sustainable way of providing the power our modern lifestyles demand.

Building better batteries

Energy harvested directly from sunlight offers a desirable approach toward fulfilling, with minimal environmental impact, the need for clean energy. Solar energy is a decentralized and inexhaustible natural resource, with the magnitude of the available solar power striking the earth’s surface at any one instant equal to 130 million 500 MW power plants.1 However, several important goals need to be met to fully utilize solar energy for the global energy demand. First, the means for solar energy conversion, storage, and distribution should be environmentally benign, i.e. protecting ecosystems instead of steadily weakening them. The next important goal is to provide a stable, constant energy flux. Due to the daily and seasonal variability in renewable energy sources such as sunlight, energy harvested from the sun needs to be efficiently converted into chemical fuel that can be stored, transported, and used upon demand. The biggest challenge is whether or not these goals can be met in a costeffective way on the terawatt scale.2

http://pubs.acs.org/doi/pdf/10.1021/cr1002326

Solar Water Splitting Cells

/pdf/self-assembled-monolayers-of-thiolates-on-metals-as-a-form-1neb0hj3k4.pdf

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

The worldwide thirst for portable consumer electronics in the 1990s had an enormous impact on portable power. Lithium ion batteries, in which lithium ions shuttle between an insertion cathode (e.g., LiCoO2) and an insertion anode (e.g., carbon), emerged as the power source of choice for the highperformance rechargeable-battery market. The performance advantages were so significant that lithium ion batteries not only replaced Ni-Cd batteries but left the purported successor technology, nickel-metal hydride, in its wake.1 The thick metal plates of * To whom correspondence should be addressed. J.W.L: e-mail, jwlong@ccs.nrl.navy.mil; telephone, (+1)202-404-8697. B.D.: e-mail, bdunn@ucla.edu; telephone, (+1)310-825-1519. D.R.R.: e-mail, rolison@nrl.navy.mil; telephone, (+1)202-767-3617. H.S.W.: e-mail, white@chem.utah.edu; telephone, (+1)810-585-6256. † Naval Research Laboratory. ‡ UCLA. § University of Utah. 4463 Chem. Rev. 2004, 104, 4463−4492

Three-dimensional battery architectures.

Three‐Dimensional Battery Architectures

Altering a material’s catalytic properties requires identifying structural features that give rise to active surfaces. Grain boundaries create strained regions in polycrystalline materials by stabilizing dislocations and may provide a way to create high-energy surfaces for catalysis that are kinetically trapped. Although grain-boundary density has previously been correlated with catalytic activity for some reactions, direct evidence that grain boundaries create surfaces with enhanced activity is lacking. We used a combination of bulk electrochemical measurements and scanning electrochemical cell microscopy with submicrometer resolution to show that grain-boundary surface terminations in gold electrodes are more active than grain surfaces for electrochemical carbon dioxide (CO 2 ) reduction to carbon monoxide (CO) but not for the competing hydrogen (H 2 ) evolution reaction. The catalytic footprint of the grain boundary is commensurate with its dislocation-induced strain field, providing a strategy for broader exploitation of grain-boundary effects in heterogeneous catalysis.

http://science.sciencemag.org/content/sci/358/6367/1187.full.pdf

Selective increase in CO2 electroreduction activity at grain-boundary surface terminations

: This document reports the fabrication of a chemically derivatized microelectrode array that can function as a transistor when immersed in an electrolyte solution. The key finding is that a small signal (charge) needed to turn on the device can be amplified. The device to be described MIMICS the fundamental characteristics of solid state transistor, since the resistance between to contacts can be varied by a signal to be amplified. The chemical transistor is the set of three (drain, gate, and source) Au microelectroces covered by polypyrrole.

Chemical derivatization of an array of three gold microelectrodes with polypyrrole: Fabrication of a molecule-based transistor

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Three-dimensional battery architectures.

Three‐Dimensional Battery Architectures

Selective increase in CO2 electroreduction activity at grain-boundary surface terminations

Chemical derivatization of an array of three gold microelectrodes with polypyrrole: Fabrication of a molecule-based transistor

Chemical derivatization of an array of three gold microelectrodes with polypyrrole: Fabrication of a molecule-based transistor