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

Additive manufacturing of metallic components – Process, structure and properties

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The Theory of Industrial Organization

Two-photon excitation provides a means of activating chemical or physical processes with high spatial resolution in three dimensions and has made possible the development of three-dimensional fluorescence imaging, optical data storage, and lithographic microfabrication. These applications take advantage of the fact that the two-photon absorption probability depends quadratically on intensity, so under tight-focusing conditions, the absorption is confined at the focus to a volume of order λ3 (where λ is the laser wavelength). Any subsequent process, such as fluorescence or a photoinduced chemical reaction, is also localized in this small volume. Although three-dimensional data storage and microfabrication have been illustrated using two-photon-initiated polymerization of resins incorporating conventional ultraviolet-absorbing initiators, such photopolymer systems exhibit low photosensitivity as the initiators have small two-photon absorption cross-sections (δ). Consequently, this approach requires high laser power, and its widespread use remains impractical. Here we report on a class of π;-conjugated compounds that exhibit large δ (as high as 1, 250 × 10−50 cm4 s per photon) and enhanced two-photon sensitivity relative to ultraviolet initiators. Two-photon excitable resins based on these new initiators have been developed and used to demonstrate a scheme for three-dimensional data storage which permits fluorescent and refractive read-out, and the fabrication of three-dimensional micro-optical and micromechanical structures, including photonic-bandgap-type structures.

Two-photon polymerization initiators for three-dimensional optical data storage and microfabrication

Additive manufacturing (AM) is poised to bring about a revolution in the way products are designed, manufactured, and distributed to end users. This technology has gained significant academic as well as industry interest due to its ability to create complex geometries with customizable material properties. AM has also inspired the development of the maker movement by democratizing design and manufacturing. Due to the rapid proliferation of a wide variety of technologies associated with AM, there is a lack of a comprehensive set of design principles, manufacturing guidelines, and standardization of best practices. These challenges are compounded by the fact that advancements in multiple technologies (for example materials processing, topology optimization) generate a "positive feedback loop" effect in advancing AM. In order to advance research interest and investment in AM technologies, some fundamental questions and trends about the dependencies existing in these avenues need highlighting. The goal of our review paper is to organize this body of knowledge surrounding AM, and present current barriers, findings, and future trends significantly to the researchers. We also discuss fundamental attributes of AM processes, evolution of the AM industry, and the affordances enabled by the emergence of AM in a variety of areas such as geometry processing, material design, and education. We conclude our paper by pointing out future directions such as the "print-it-all" paradigm, that have the potential to re-imagine current research and spawn completely new avenues for exploration. The fundamental attributes and challenges/barriers of Additive Manufacturing (AM).The evolution of research on AM with a focus on engineering capabilities.The affordances enabled by AM such as geometry, material and tools design.The developments in industry, intellectual property, and education-related aspects.The important future trends of AM technologies.

The status, challenges, and future of additive manufacturing in engineering

Femtosecond laser ablation of aluminum in vacuum and air at high laser intensity

Multi-scale modeling to predict sub-surface damage applied to laser-assisted machining of a particulate reinforced metal matrix composite

Microhole drilling and microstructure machining with a picosecond (ps) Nd:YVO4 laser (pulse duration of 10 ps) in metals, alloys and ceramics are reported. Blind and through microholes were drilled by percussion drilling as well as trepanning drilling. The diameters of the holes were in the range from 20 μm to 1000 μm. Microfeatures were machined and the flexibility of ps laser machining was demonstrated. The quality of drilled holes, e.g., recast layer, microcrack and conicity, and that of the microstructures, were investigated by optical microscope, surface profilometer, or scanning electron microscope (SEM). Ps laser ablation rate was investigated by experiments as well as a simplified laser ablation model.Copyright © 2008 by ASME

Micromachining of Metals, Alloys, and Ceramics by Picosecond Laser Ablation

Molecular dynamics-based cohesive zone representation of Ti6Al4V/TiC composite interface

The laser transmission welding of polyethylene terephthalate (PET) and titanium alloy Ti6Al4V involving the evaluating of the resultant geometry and quality of welds is investigated using a fiber laser in this paper. A 3D transient numerical model considering the melting and fluid flow is developed to predict the weld geometry and porosity formation. The temperature field, molten pool and liquid flow are simulated with varying laser power and welding speed based on the model. It is observed that the weld geometry predictions from the numerical simulation are in good agreement with the experimental data. The results show that the porosity consistently appears in the high temperature region due to the decomposition of PET. In addition, it has also been found that the molten pool with a vortex flow pattern is formed only in the PET layer and the welding processing parameters have significant effects on the fluid flow, which eventually affects the heat transfer, molten pool geometry and weld formation. Consequently, it is shown adopting appropriate welding processing parameters based on the proposed model is essential for the sound weld without defects.

Analysis of weld geometry and liquid flow in laser transmission welding between polyethylene terephthalate (PET) and Ti6Al4V based on numerical simulation

Yung C. Shin

Papers

Femtosecond laser ablation of aluminum in vacuum and air at high laser intensity

Multi-scale modeling to predict sub-surface damage applied to laser-assisted machining of a particulate reinforced metal matrix composite

Micromachining of Metals, Alloys, and Ceramics by Picosecond Laser Ablation

Molecular dynamics-based cohesive zone representation of Ti6Al4V/TiC composite interface

Analysis of weld geometry and liquid flow in laser transmission welding between polyethylene terephthalate (PET) and Ti6Al4V based on numerical simulation