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

The electronic properties of ultrathin crystals of molybdenum disulfide consisting of N=1,2,…,6 S-Mo-S monolayers have been investigated by optical spectroscopy Through characterization by absorption, photoluminescence, and photoconductivity spectroscopy, we trace the effect of quantum confinement on the material's electronic structure With decreasing thickness, the indirect band gap, which lies below the direct gap in the bulk material, shifts upwards in energy by more than 06 eV This leads to a crossover to a direct-gap material in the limit of the single monolayer Unlike the bulk material, the MoS₂ monolayer emits light strongly The freestanding monolayer exhibits an increase in luminescence quantum efficiency by more than a factor of 10⁴ compared with the bulk material

Atomically thin MoS2: a new direct-gap semiconductor

Graphene is a wonder material with many superlatives to its name. It is the thinnest known material in the universe and the strongest ever measured. Its charge carriers exhibit giant intrinsic mobility, have zero effective mass, and can travel for micrometers without scattering at room temperature. Graphene can sustain current densities six orders of magnitude higher than that of copper, shows record thermal conductivity and stiffness, is impermeable to gases, and reconciles such conflicting qualities as brittleness and ductility. Electron transport in graphene is described by a Dirac-like equation, which allows the investigation of relativistic quantum phenomena in a benchtop experiment. This review analyzes recent trends in graphene research and applications, and attempts to identify future directions in which the field is likely to develop.

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Graphene: Status and Prospects

Problems associated with large-scale pattern growth of graphene constitute one of the main obstacles to using this material in device applications. Recently, macroscopic-scale graphene films were prepared by two-dimensional assembly of graphene sheets chemically derived from graphite crystals and graphene oxides. However, the sheet resistance of these films was found to be much larger than theoretically expected values. Here we report the direct synthesis of large-scale graphene films using chemical vapour deposition on thin nickel layers, and present two different methods of patterning the films and transferring them to arbitrary substrates. The transferred graphene films show very low sheet resistance of approximately 280 Omega per square, with approximately 80 per cent optical transparency. At low temperatures, the monolayers transferred to silicon dioxide substrates show electron mobility greater than 3,700 cm(2) V(-1) s(-1) and exhibit the half-integer quantum Hall effect, implying that the quality of graphene grown by chemical vapour deposition is as high as mechanically cleaved graphene. Employing the outstanding mechanical properties of graphene, we also demonstrate the macroscopic use of these highly conducting and transparent electrodes in flexible, stretchable, foldable electronics.

Large-scale pattern growth of graphene films for stretchable transparent electrodes

There is intense interest in graphene in fields such as physics, chemistry, and materials science, among others. Interest in graphene's exceptional physical properties, chemical tunability, and potential for applications has generated thousands of publications and an accelerating pace of research, making review of such research timely. Here is an overview of the synthesis, properties, and applications of graphene and related materials (primarily, graphite oxide and its colloidal suspensions and materials made from them), from a materials science perspective.

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Graphene and Graphene Oxide: Synthesis, Properties, and Applications

Cryo-electron microscopy (cryo-EM) has emerged as a vital tool to reveal the native structure of beam-sensitive biomolecules and materials. Yet high-resolution cryo-EM analysis is still limited by the poorly controlled specimen preparation and urgently demands a robust supporting film material to prepare desirable samples. Here, we developed a bilayer Janus graphene membrane with the top-layer graphene being functionalized to interact with target molecules on the surface, while the bottom layer being kept intact to reinforce its mechanical steadiness. The ultraclean and atomically thin bilayer Janus membrane prepared by our protocol on one hand generates almost no extra noise and on the other hand reduces the specimen motion during cryo-EM imaging, thus allowing the atomic-resolution characterization of surface functional groups. Using such Janus membranes in cryo-EM specimen preparation, we were able to directly image the lithium dendrite and reconstruct macromolecules at near-atomic resolution. Our results demonstrate the bilayer Janus design as a promising supporting material for high-resolution cryo-EM and EM imaging.

Atomically Thin Bilayer Janus Membranes for Cryo-electron Microscopy.

Fluid–structure interaction (FSI) experiments on monolithic and sandwich composite panels were performed to identify key failure mechanisms resulting from underwater blast loading. Panel performance was compared in terms of impulse deflection. Various failure mechanisms such as delamination between laminas, matrix damage and fiber rupture in laminas, and foam crushing were identified. A 3-D rate-dependent numerical model was developed to understand the experimentally observed failure mechanisms. A new failure criterion that includes strain-rate effects was formulated and implemented to simulate different damage modes in unidirectional composite plies. This rate-dependent numerical model predicted the responses of composite panels subjected to underwater blast loading with more correlated material damage patterns with the experimental observation than previously developed models. The model also revealed the important role of the soft foam core in sandwich composite panels for improving panel performance by mitigating the transmitted impulse to the back-side face sheet while maintaining overall bending stiffness.

Experimental and Theoretical Studies of Fiber-Reinforced Composite Panels Subjected to Underwater Blast Loading

Combining effective Hamiltonian and direct $ab$ $initio$ computation, we obtain the phase diagram of SnTiO$_{3}$ with respect to epitaxial strain and temperature, demonstrating the complex features of the phase diagram and providing insight into the epitaxially strained SnTiO$_{3}$, a presumably simple perovskite. In the phase diagram, two triple points are found, which may be exploited to to achieve high-performance piezoelectric effects. On the other hand, despite the inclusion of the degree of freedoms related to oxygen octahedron tilting, it is found that ferroelectric displacements dominate the structural phases over the whole strain misfit range. Finally, it is shown that the SnTiO$_{3}$ can be converted from hard to soft ferroelectrics with epitaxial strain.

Xiaoding Wei

Papers

Atomically Thin Bilayer Janus Membranes for Cryo-electron Microscopy.

Experimental and Theoretical Studies of Fiber-Reinforced Composite Panels Subjected to Underwater Blast Loading

Epitaxially strained SnTiO$_{3}$ at finite temperatures

A multiscale model for the prediction of ballistic performance of fiber-reinforced composites

Numerical simulation of composite panels subjected to underwater impulsive loads