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

Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications

This article provides a comprehensive review of current research activities that concentrate on one-dimensional (1D) nanostructures—wires, rods, belts, and tubes—whose lateral dimensions fall anywhere in the range of 1 to 100 nm. We devote the most attention to 1D nanostructures that have been synthesized in relatively copious quantities using chemical methods. We begin this article with an overview of synthetic strategies that have been exploited to achieve 1D growth. We then elaborate on these approaches in the following four sections: i) anisotropic growth dictated by the crystallographic structure of a solid material; ii) anisotropic growth confined and directed by various templates; iii) anisotropic growth kinetically controlled by supersaturation or through the use of an appropriate capping reagent; and iv) new concepts not yet fully demonstrated, but with long-term potential in generating 1D nanostructures. Following is a discussion of techniques for generating various types of important heterostructured nanowires. By the end of this article, we highlight a range of unique properties (e.g., thermal, mechanical, electronic, optoelectronic, optical, nonlinear optical, and field emission) associated with different types of 1D nanostructures. We also briefly discuss a number of methods potentially useful for assembling 1D nanostructures into functional devices based on crossbar junctions, and complex architectures such as 2D and 3D periodic lattices. We conclude this review with personal perspectives on the directions towards which future research on this new class of nanostructured materials might be directed.

One‐Dimensional Nanostructures: Synthesis, Characterization, and Applications

The surface science of titanium dioxide

Self-assembly is the autonomous organization of components into patterns or structures without human intervention. Self-assembling processes are common throughout nature and technology. They involve components from the molecular (crystals) to the planetary (weather systems) scale and many different kinds of interactions. The concept of self-assembly is used increasingly in many disciplines, with a different flavor and emphasis in each.

http://science.sciencemag.org/content/sci/295/5564/2418.full.pdf

Self-assembly at all scales.

Chiral plasmonic nanostructures have promising applications in optoelectronics due to their chiroptical responses. However, achieving active tuning of optical chirality remains challenging. Here, we develop stretchable chiroptical films with mechanically tunable extrinsic chirality by assembling hexagonal magnetic/plasmonic hybrid nanodisks in magnetic fields. The nanodisks, synthesized using a space-confined growth method, display three distinct plasmonic resonance modes at the UV-vis-NIR region, which red shift with increasing size as demonstrated by simulation and experimental results. The coupled magnetic and plasmonic anisotropy allows convenient control over the plasmonic resonance modes by altering the strength or direction of external magnetic fields. Further, magnetically aligning the nanodisks in a stretchable polymer film produces superstructures with extrinsic chirality, displaying selective absorption of circularly polarized light and inverted circular dichroism due to the linear dichroism-linear birefringence effect. Reversible mechanical stretching allows for continuous switching of circular dichroism in a wide range (from -1° to +1°). The efficient magnetic alignment of hybrid nanodisks in the hydrogel provides a simple and effective strategy for designing stretchable optical devices with tunable extrinsic chirality.

Magnetic/Plasmonic Hybrid Nanodisks with Dynamically Tunable Mechano-Chiroptical Responses.

Responsive Photonic Nanostructures

Gold nanocups with multimodal plasmon resonance for quantum-dot random lasing

Drop-casting manganese oxide (MnO2 ) hollow nanospheres synthesized via a simple surface-initiated redox route produces thin films exhibiting angle-independent structural colors. The colors can rapidly change in response to high-humidity dynamic water vapor (relative humidity > 90%) with excellent reversibility. When the film is triggered by dynamic water vapor with a relative humidity of ≈100%, the color changes with an optimal wavelength redshift of ≈60 nm at ≈600 ms while there is no shift under static water vapor. The unique selective response originates from the nanoscale porosity formed in the shells by randomly stacked MnO2 nanosheets, which enhances the capillary condensation of dynamic water vapor and promotes the change of their effective refractive index for rapid color switching. The repeated color-switching tests over 100 times confirm the durability and reversibility of the MnO2 film. The potential of these films for applications in anti-counterfeiting and information encryption is further demonstrated by reversible encoding and decoding initiated exclusively by exposure to human breath.

Rapid Color-Switching of MnO2 Hollow-Nanosphere Films in Dynamic Water Vapor for Reversible Optical Encryption.

Provided is a method of forming a microsphere having a structural color, which includes providing a composition for generating a structural color including a curable material and magnetic nanoparticles dispersed in the curable material, forming an emulsion by adding the composition for generating a structural color to an immiscible solvent, arranging the magnetic nanoparticles located in the emulsion droplet of the curable material in a one-dimensional chain structure by applying a magnetic field to the emulsion, and fixing the chain structure by curing the emulsion droplet.

Method of forming microsphere having structural color

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