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

Nanocrystals are fundamental to modern science and technology. Mastery over the shape of a nanocrystal enables control of its properties and enhancement of its usefulness for a given application. Our aim is to present a comprehensive review of current research activities that center on the shape-controlled synthesis of metal nanocrystals. We begin with a brief introduction to nucleation and growth within the context of metal nanocrystal synthesis, followed by a discussion of the possible shapes that a metal nanocrystal might take under different conditions. We then focus on a variety of experimental parameters that have been explored to manipulate the nucleation and growth of metal nanocrystals in solution-phase syntheses in an effort to generate specific shapes. We then elaborate on these approaches by selecting examples in which there is already reasonable understanding for the observed shape control or at least the protocols have proven to be reproducible and controllable. Finally, we highlight a number of applications that have been enabled and/or enhanced by the shape-controlled synthesis of metal nanocrystals. We conclude this article with personal perspectives on the directions toward which future research in this field might take.

Shape‐Controlled Synthesis of Metal Nanocrystals: Simple Chemistry Meets Complex Physics?

Nanoparticles: Properties, applications and toxicities

Plasmons in strongly coupled metallic nanostructures.

Coinage metals, such as Au, Ag, and Cu, have been important materials throughout history.1 While in ancient cultures they were admired primarily for their ability to reflect light, their applications have become far more sophisticated with our increased understanding and control of the atomic world. Today, these metals are widely used in electronics, catalysis, and as structural materials, but when they are fashioned into structures with nanometer-sized dimensions, they also become enablers for a completely different set of applications that involve light. These new applications go far beyond merely reflecting light, and have renewed our interest in maneuvering the interactions between metals and light in a field known as plasmonics.2–6

In plasmonics, the metal nanostructures can serve as antennas to convert light into localized electric fields (E-fields) or as waveguides to route light to desired locations with nanometer precision. These applications are made possible through a strong interaction between incident light and free electrons in the nanostructures. With a tight control over the nanostructures in terms of size and shape, light can be effectively manipulated and controlled with unprecedented accuracy.3,7 While many new technologies stand to be realized from plasmonics, with notable examples including superlenses,8 invisible cloaks,9 and quantum computing,10,11 conventional technologies like microprocessors and photovoltaic devices could also be made significantly faster and more efficient with the integration of plasmonic nanostructures.12–15 Of the metals, Ag has probably played the most important role in the development of plasmonics, and its unique properties make it well-suited for most of the next-generation plasmonic technologies.16–18

1.1. What is Plasmonics?
Plasmonics is related to the localization, guiding, and manipulation of electromagnetic waves beyond the diffraction limit and down to the nanometer length scale.4,6 The key component of plasmonics is a metal, because it supports surface plasmon polariton modes (indicated as surface plasmons or SPs throughout this review), which are electromagnetic waves coupled to the collective oscillations of free electrons in the metal.

While there are a rich variety of plasmonic metal nanostructures, they can be differentiated based on the plasmonic modes they support: localized surface plasmons (LSPs) or propagating surface plasmons (PSPs).5,19 In LSPs, the time-varying electric field associated with the light (Eo) exerts a force on the gas of negatively charged electrons in the conduction band of the metal and drives them to oscillate collectively. At a certain excitation frequency (w), this oscillation will be in resonance with the incident light, resulting in a strong oscillation of the surface electrons, commonly known as a localized surface plasmon resonance (LSPR) mode.20 This phenomenon is illustrated in Figure 1A. Structures that support LSPRs experience a uniform Eo when excited by light as their dimensions are much smaller than the wavelength of the light.



Figure 1

Schematic illustration of the two types of plasmonic nanostructures discussed in this article as excited by the electric field (Eo) of incident light with wavevector (k). In (A) the nanostructure is smaller than the wavelength of light and the free electrons ...



In contrast, PSPs are supported by structures that have at least one dimension that approaches the excitation wavelength, as shown in Figure 1B.4 In this case, the Eo is not uniform across the structure and other effects must be considered. In such a structure, like a nanowire for example, SPs propagate back and forth between the ends of the structure. This can be described as a Fabry-Perot resonator with resonance condition l=nλsp, where l is the length of the nanowire, n is an integer, and λsp is the wavelength of the PSP mode.21,22 Reflection from the ends of the structure must also be considered, which can change the phase and resonant length. Propagation lengths can be in the tens of micrometers (for nanowires) and the PSP waves can be manipulated by controlling the geometrical parameters of the structure.23

/pdf/controlling-the-synthesis-and-assembly-of-silver-1ktlgomyt6.pdf

Controlling the synthesis and assembly of silver nanostructures for plasmonic applications

Progress in development of China Low Activation Martensitic steel for fusion application

A straightforward and effective polyol route for the controllable synthesis of high-quality gold (Au) octahedra with uniform size is presented in an ethylene glycol solution. Large-scale Au octahedra with the size ranging from tens to hundreds of nanometers were selectively synthesized in high-yield. The surfaces of octahedral Au nanocrystals are smooth and correspond to {111} planes. Formation of Au nanooctahedra was attributed to the preferential adsorption of cationic surfactant poly(diallyldimethylammonium) chloride (PDDA) molecules on the {111} planes of Au nuclei that inhibited the growth rate along the direction. The reduction rate of gold ions in the synthesis process can be rationally manipulated by acidic and basic solutions. This provides a facile and effective route to harvest Au octahedra with different dimensions. The synthetic strategy has the advantage of one-pot and requires no seeds, no foreign metal ions, and no pretreatment of the precursor, so that this is a practical method for controllable synthesis of Au octahedra. Size-dependent optical properties of Au octahedra were numerically and experimentally analyzed. The analysis shows that Au octahedra with sharp edges possess attractive optical properties, promising their applications to surface-enhancement spectroscopy, chemical or biological sensing, and the fabrication of nanodevices.

A facile polyol route to uniform gold octahedra with tailorable size and their optical properties

High‐Yield Synthesis of Single‐Crystalline Gold Nano‐octahedra

As substitutes for natural peroxidases, most nanomaterial-based enzyme mimetics (nanozymes) have unique properties such as high stability, low-cost, large surface area, and high catalytic activity. However, they usually work in acidic conditions and thus impede their real applications. In this work, by modulating the nanostructure, composition, and surface property of the bimetallic materials, the positively charged poly(diallyldimethylammonium)-stabilized Au@Ag heterogeneous nanorods (NRs) were developed as synergistic peroxidase-like interfaces, which exhibited high activity over a wide pH range (pH 4.0–6.5) using 2,2′-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) diammonium salt (ABTS) as the chromogenic substrate. At pH 6.5, the peroxidase-like activity for the Au@Ag heterogeneous NRs was stable and optimal within 20–40 °C. Moreover, the Au@Ag heterogeneous NRs showed excellent temperature stability and long-term storage stability. Given these characters, the detection of H2O2 at pH 6.5 was propose...

http://ir.qibebt.ac.cn/bitstream/337004/6516/1/Au%40Ag%20Heterogeneous%20Nanorods%20as%20Nanozyme%20Interfaces%20with%20Peroxidase-Like%20Activity%20and%20Their%20Application%20for%20One-Pot%20Analysis%20of%20Glucose%20at%20Nearly%20Neutral%20pH.pdf

Au@Ag Heterogeneous Nanorods as Nanozyme Interfaces with Peroxidase-Like Activity and Their Application for One-Pot Analysis of Glucose at Nearly Neutral pH

We apply a nanomanipulation technique to assemble pairs of monodispersed octahedral gold nanocrystals (side length, 150 nm) along their major axes with a varying tip-to-tip separation (25−125 nm). These pairs are immobilized onto indium tin oxide coated silica substrates and studied as plasmonic dimers by polarization-selective total internal reflection (TIR) microscopy and spectroscopy. We confirm that the plasmon coupling modes with the scattering polarization along the incident light direction result from the transverse-magnetic-polarized incident light, which induces two near-field-coupled dipole moments oriented normal to the air−substrate interface. In such cases, both in-phase (antibonding) and antiphase (bonding) plasmon coupling modes can be directly observed with the incident light wave vector perpendicular and parallel to the dimer axis, respectively. The observation of antiphase plasmon coupling modes (“dark” plasmons) is made possible by the unique polarization nature of the TIR-generated eva...

Cuncheng Li

Papers

Progress in development of China Low Activation Martensitic steel for fusion application

A facile polyol route to uniform gold octahedra with tailorable size and their optical properties

High‐Yield Synthesis of Single‐Crystalline Gold Nano‐octahedra

Au@Ag Heterogeneous Nanorods as Nanozyme Interfaces with Peroxidase-Like Activity and Their Application for One-Pot Analysis of Glucose at Nearly Neutral pH

Plasmon Hybridization in Individual Gold Nanocrystal Dimers: Direct Observation of Bright and Dark Modes