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

Since the discovery of mechanically exfoliated graphene in 2004, research on ultrathin two-dimensional (2D) nanomaterials has grown exponentially in the fields of condensed matter physics, material science, chemistry, and nanotechnology. Highlighting their compelling physical, chemical, electronic, and optical properties, as well as their various potential applications, in this Review, we summarize the state-of-art progress on the ultrathin 2D nanomaterials with a particular emphasis on their recent advances. First, we introduce the unique advances on ultrathin 2D nanomaterials, followed by the description of their composition and crystal structures. The assortments of their synthetic methods are then summarized, including insights on their advantages and limitations, alongside some recommendations on suitable characterization techniques. We also discuss in detail the utilization of these ultrathin 2D nanomaterials for wide ranges of potential applications among the electronics/optoelectronics, electrocat...

Recent Advances in Ultrathin Two-Dimensional Nanomaterials

Graphene has attracted tremendous research interest in recent years, owing to its exceptional properties. The scaled-up and reliable production of graphene derivatives, such as graphene oxide (GO) and reduced graphene oxide (rGO), offers a wide range of possibilities to synthesize graphene-based functional materials for various applications. This critical review presents and discusses the current development of graphene-based composites. After introduction of the synthesis methods for graphene and its derivatives as well as their properties, we focus on the description of various methods to synthesize graphene-based composites, especially those with functional polymers and inorganic nanostructures. Particular emphasis is placed on strategies for the optimization of composite properties. Lastly, the advantages of graphene-based composites in applications such as the Li-ion batteries, supercapacitors, fuel cells, photovoltaic devices, photocatalysis, as well as Raman enhancement are described (279 references).

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Graphene-based composites

Graphene and other two-dimensional materials, such as transition metal dichalcogenides, have rapidly established themselves as intriguing building blocks for optoelectronic applications, with a strong focus on various photodetection platforms The versatility of these material systems enables their application in areas including ultrafast and ultrasensitive detection of light in the ultraviolet, visible, infrared and terahertz frequency ranges These detectors can be integrated with other photonic components based on the same material, as well as with silicon photonic and electronic technologies Here, we provide an overview and evaluation of state-of-the-art photodetectors based on graphene, other two-dimensional materials, and hybrid systems based on the combination of different two-dimensional crystals or of two-dimensional crystals and other (nano)materials, such as plasmonic nanoparticles, semiconductors, quantum dots, or their integration with (silicon) waveguides

http://www-g.eng.cam.ac.uk/nms/publications/pdf/nnano.2014.215.pdf

Photodetectors based on graphene, other two-dimensional materials and hybrid systems

Recent advances in graphene based polymer composites

Carbon Nanotube Sponges

www.MaterialsViews.com C O M Graphene-On-Silicon Schottky Junction Solar Cells M U N I By Xinming Li , Hongwei Zhu , * Kunlin Wang , * Anyuan Cao , Jinquan Wei , Chunyan Li , Yi Jia , Zhen Li , Xiao Li , and Dehai Wu C A IO N Graphene, a single atomic layer of carbon hexagons, has stimulated a lot of research interest owing to its unique structure and fascinating properties. [ 1 ] Graphene has been produced in the form of ultrathin sheets consisting of one or a few atomic layers by chemical vapor deposition (CVD) [ 2–4 ] or solution processing [ 5 , 6 ] and can be transferred to various substrates. The two-dimensionality and structural fl atness make graphene sheets ideal candidates for thin-fi lm devices and combination with other semiconductor materials such as silicon. These fi lms typically show sheet resistances on the order of several hundred ohm per square at about 80% optical transparency. [ 7 ] With modifi cation on the electronic properties and improvement of processing techniques, graphene fi lms show potential for use in conductive, fl exible electrodes, as an alternative for indium tin oxide (ITO). Graphene applications are just starting, and current investigations are on a number of areas such as fi llers for composites, nanoelectronics, and transparent electrodes. [ 8 ] For applications related to solar cells, graphene microsheets were dispersed into conjugated polymers to improve exciton dissociation and charge transport. [ 9–11 ] Also, solution-processed thin fi lms were used as conductive and transparent electrodes for organic [ 12 ] and dyesensitized [ 13 ] solar cells, although the cell effi ciency is still lower than those with ITO and fl uorine tin oxide (FTO) electrodes. Compared with carbon nanotube fi lms that have been extensively studied, graphene fi lms may have several advantages. A continuous single-layer graphene fi lm could retain high conductivity at very low (atomic) thickness, and avoid contact resistance that occurs in a carbon nanotube fi lm between interconnected nanotube bundles. In addition, graphene fi lms have minimum porosity and, in small areas, can provide an extremely fl at surface for molecule assembly and device integration. There are many opportunities in utilizing distinct properties of graphene and exploring novel applications. Bulk heterojunction structures based on carbon materials have attracted a great deal of interest for both scientifi c fundamentals and potential applications in various new optoelectronic devices,

Graphene‐On‐Silicon Schottky Junction Solar Cells

Lead adsorption on carbon nanotubes

The selective ion penetration and water purification properties of freestanding graphene oxide (GO) membranes are demonstrated. Sodium salts permeated through GO membranes quickly, whereas heavy-metal salts infiltrated much more slowly. Interestingly, copper salts were entirely blocked by GO membranes, and organic contaminants also did not infiltrate. The mechanism of the selective ion-penetration properties of the GO membranes is discussed. The nanocapillaries formed within the membranes were responsible for the permeation of metal ions, whereas the coordination between heavy-metal ions with the GO membranes restricted the passage of the ions. Finally, the penetration processes of hybrid aqueous solutions were investigated; the results revealed that sodium salts can be separated effectively from copper salts and organic contaminants. The presented results demonstrate the potential applications of GO in areas such as barrier separation and water purification.

Selective Ion Penetration of Graphene Oxide Membranes

The use of nanomaterials for strain sensors has attracted attention due to their unique electromechanical properties. However, nanomaterials have yet to overcome many technological obstacles and thus are not yet the preferred material for strain sensors. In this work, we investigated graphene woven fabrics (GWFs) for strain sensing. Different than graphene films, GWFs undergo significant changes in their polycrystalline structures along with high-density crack formation and propagation mechanically deformed. The electrical resistance of GWFs increases exponentially with tensile strain with gauge factors of ~103 under 2~6% strains and ~106 under higher strains that are the highest thus far reported, due to its woven mesh configuration and fracture behavior, making it an ideal structure for sensing tensile deformation by changes in strain. The main mechanism is investigated, resulting in a theoretical model that predicts very well the observed behavior.

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Jinquan Wei

Papers

Carbon Nanotube Sponges

Graphene‐On‐Silicon Schottky Junction Solar Cells

Lead adsorption on carbon nanotubes

Selective Ion Penetration of Graphene Oxide Membranes

Stretchable and highly sensitive graphene-on-polymer strain sensors