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

One-dimensional carbon nanotubes and two-dimensional graphene nanosheets with unique electrical, mechanical and thermal properties are attractive reinforcements for fabricating light weight, high strength and high performance metal-matrix composites. Rapid advances of nanotechnology in recent years enable the development of advanced metal matrix nanocomposites for structural engineering and functional device applications. This review focuses on the recent development in the synthesis, property characterization and application of aluminum, magnesium, and transition metal-based composites reinforced with carbon nanotubes and graphene nanosheets. These include processing strategies of carbonaceous nanomaterials and their composites, mechanical and tribological responses, corrosion, electrical and thermal properties as well as hydrogen storage and electrocatalytic behaviors. The effects of nanomaterial dispersion in the metal matrix and the formation of interfacial precipitates on these properties are also addressed. Particular attention is paid to the fundamentals and the structure–property relationships of such novel nanocomposites.

Recent progress in the development and properties of novel metal matrix nanocomposites reinforced with carbon nanotubes and graphene nanosheets

Introduction to Electromagnetic Compatibility

The residual defects and groups in chemically reduced graphene oxide cannot only improve the impedance match characteristic and prompt energy transition from contiguous states to Fermi level, but also introduce defect polarization relaxation and groups’ electronic dipole relaxation, which are all in favor of electromagnetic wave penetration and absorption The chemically reduced graphene oxide shows enhanced microwave absorption compared with graphite and carbon nanotubes, and can be expected to display better absorption than high quality graphene, exhibiting a promising prospect as microwave absorbing material

The electromagnetic property of chemically reduced graphene oxide and its application as microwave absorbing material

Catalysis is at the core of almost every established and emerging chemical process and also plays a central role in the quest for novel technologies for the sustainable production and conversion of energy. Particularly since the early 2000s, a great surge of interest exists in the design and application of micro- and nanometer-sized materials with hollow interiors as solid catalysts. This review provides an updated and critical survey of the ever-expanding material architectures and applications of hollow structures in all branches of catalysis, including bio-, electro-, and photocatalysis. First, the main synthesis strategies toward hollow materials are succinctly summarized, with emphasis on the (regioselective) incorporation of various types of catalytic functionalities within their different subunits. The principles underlying the scientific and technological interest in hollow materials as solid catalysts, or catalyst carriers, are then comprehensively reviewed. Aspects covered include the stabilizat...

Hollow Nano- and Microstructures as Catalysts

Influence of boron doping level on the basic mechanical properties and erosion behavior of boron-doped micro-crystalline diamond (BDMCD) film

Thin boron doped diamond (BDD) film is deposited from trimethyl borate/acetone/hydrogen mixture on Co-cemented tungsten carbide (WC-Co) micro drills by using the hot filament chemical vapor deposition (HFCVD) technique. The boron peak on Raman spectrum confirms the boron incorporation in diamond film. This film is used as an interlayer for subsequent CVD of micro-crystalline diamond (MCD) film. The Rockwell indentation test shows that boron doping could effectively improve the adhesive strength on substrate of as deposited thin diamond films. Dry drilling of graphite is chosen to check the multilayer (BDD + MCD) film performance. For the sake of comparison, machining tests are also carried out under identical conditions using BDD and MCD coated micro drills with no interlayer. The wear mechanism of the tools has been identified and correlated with the criterion used to evaluate the tool life. The results show that the multilayer (BDD + MCD) coated micro drill exhibits the longest tool life. Therefore, thin BDD interlayer is proved to be a new viable alternative and a suitable option for adherent diamond coatings on micro cutting tools.

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Bin Shen

Papers

Influence of boron doping level on the basic mechanical properties and erosion behavior of boron-doped micro-crystalline diamond (BDMCD) film

Effect of Boron-Doped Diamond Interlayer on Cutting Performance of Diamond Coated Micro Drills for Graphite Machining.

Erosion mechanism of the boron-doped diamond films of different thicknesses

The effect of boron doping on the morphology and growth rate of micron diamond powders synthesized by HFCVD method

Corrosion- and wear-resistant composite film of graphene and mussel adhesive proteins on carbon steel