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

Micro/nano-crystalline multilayered ultra-smooth diamond (USCD) films are deposited on the interior-hole surface of conventional WC-Co drawing dies with a combined process consisting of the hot filament chemical vapor deposition (HFCVD) method and polishing technique. Scanning electron microscopy (SEM), surface profilemeter, Raman spectroscopy and X-ray diffraction (XRD) are employed to provide a characterization of as-deposited USCD films. The results exhibit that as-deposited USCD films present an ultra-smooth surface, its surface roughness values (Ra) in the entry zone, drawing zone and bearing zone are measured as 25.7 nm, 23.3 nm and 25.5 nm respectively. Furthermore, the working lifetime and performance of as-fabricated USCD coated drawing dies are examined in producing copper tubes with hollow sinking, fixed plug and floating plug. The results show that the lifetime of USCD coated drawing is as more than 30 times as that of WC-Co drawing dies in the drawing process with hollow sinking, 7 times in the fixed plug drawing and 10 times in the floating drawing.

Fabrication and Applications of Ultra-Smooth Composite Diamond Coated WC-Co Drawing Dies

In the present investigation, both micro-crystalline and nanocrystalline diamond (MCD and NCD) films are fabricated, which are characterized by FESEM (Field Emission Scanning Electron Microscopy), surface profilemeter, Raman spectroscopy and Rockwell hardness tester. Moreover, under the dry environment, the frictional behavior of both the films sliding against commonly-used materials in the metal drawing industry is studied on a ball-on-plate rotational frictional tester, including the stainless steel, low-carbon steel, high-carbon steel and copper, demonstrating that the frictional coefficients between NCD films and all these materials are relatively smaller. Furthermore, the wear rates of both the films, which are hardly measured in the ball-on-plate friction tests, are evaluated using a home-made inner-hole line drawing apparatus, with both the diamond films deposited on the inner-hole surfaces and the low-carbon steel wires as the counterparts. Inversely, the NCD films present higher wear rates than the MCD ones, which can be attributed to the deteriorative film purity and adhesion.

Frictional and Wear Behavior of Micro-Crystalline and Nano-Crystalline Diamond Films

The frictional and wear performance of the microcrystalline diamond (MCD), nanocrystalline diamond (NCD) and MCD/diamond-like carbon (DLC) bi-layered film are comparatively investigated under water...

Tribological behaviors of diamond films and their applications in metal drawing production in water-lubricating condition

Wrinkling occurs on the surfaces of large-area graphene ubiquitously. Despite that the wrinkled structures are found to degrade the lubricous property, the behind mechanisms remain less understood. Here, atomic force microscopy is adopted to characterize the friction and wear properties of graphene wrinkles (GWs) with different heights by nanoscratch tests. We verify the phenomena of high friction and reduced load-carrying capacity of wrinkles and report the observation of lubrication deterioration with increased heights. Using molecular dynamics simulations, we reveal that the contact quality at the interface is a dominant role in the friction evolution of wrinkles. The high friction of wrinkles is determined by the increased contact area and commensurability caused by the wrinkle deformation and topography changes. The wrinkle failure initiates near the root of the formed bilayer configuration due to the increased lateral stiffness and reduced atomic distance between the wrinkle layers. The increased interlocking effect results in a local shear stress of 91 GPa and induces the phase transitions of carbon atoms easily. As the wrinkle height decreases, the unstable local configuration weakens the interlocking effects and cannot fail even at a high load. This investigation sheds light on the microscopic frictional contact of GWs and provides guidance for tuning the tribological properties of graphene by controlling the wrinkle structures.

Microscopic Mechanisms Behind the High Friction and Failure Initiation of Graphene Wrinkles.

The substrate temperature distribution in hot filament chemical vapor deposition (HFCVD) diamond films growth on drill tools in large quantities are simulated by the finite volume method (FVM), adopting a detailed 3-D computational model corresponding with the actual reactor. Firstly, the correctness of the simulation model is verified by comparing the temperature data obtained from the simulation with that measured in an actual depositing process, and the results show that the error between them is less than 3%. Thereafter, the influences of several parameters are studied, including the filament separation (D), the length of the filament (L) and the filament-substrate distance (H). The simulation results show the three parameters have different effects on the distribution of temperature field. The influence of D is the greatest, L is followed and then H. The simulation has important theoretical guidance on both the development of HFCVD deposition equipment using for the diamond coating on tools with complex shapes in large quantities and the research of related production process.

Bin Shen

Papers

Fabrication and Applications of Ultra-Smooth Composite Diamond Coated WC-Co Drawing Dies

Frictional and Wear Behavior of Micro-Crystalline and Nano-Crystalline Diamond Films

Tribological behaviors of diamond films and their applications in metal drawing production in water-lubricating condition

Microscopic Mechanisms Behind the High Friction and Failure Initiation of Graphene Wrinkles.

Simulation of Temperature Distribution in HFCVD Diamond Films Growth on WC-Co Drill Tools in Large Quantities