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

This introduction begins with a brief history of SHM technology development. Recent research has begun to recognise that a productive approach to the Structural Health Monitoring (SHM) problem is to regard it as one of statistical pattern recognition (SPR); a paradigm addressing the problem in such a way is described in detail herein as it forms the basis for the organisation of this book. In the process of providing the historical overview and summarising the SPR paradigm, the subsequent chapters in this book are cited in an effort to show how they fit into this overview of SHM. In the conclusions are stated a number of technical challenges that the authors believe must be addressed if SHM is to gain wider acceptance.

An introduction to structural health monitoring

Human skin is a remarkable organ. It consists of an integrated, stretchable network of sensors that relay information about tactile and thermal stimuli to the brain, allowing us to maneuver within our environment safely and effectively. Interest in large-area networks of electronic devices inspired by human skin is motivated by the promise of creating autonomous intelligent robots and biomimetic prosthetics, among other applications. The development of electronic networks comprised of flexible, stretchable, and robust devices that are compatible with large-area implementation and integrated with multiple functionalities is a testament to the progress in developing an electronic skin (e-skin) akin to human skin. E-skins are already capable of providing augmented performance over their organic counterpart, both in superior spatial resolution and thermal sensitivity. They could be further improved through the incorporation of additional functionalities (e.g., chemical and biological sensing) and desired properties (e.g., biodegradability and self-powering). Continued rapid progress in this area is promising for the development of a fully integrated e-skin in the near future.

25th Anniversary Article: The Evolution of Electronic Skin (E-Skin): A Brief History, Design Considerations, and Recent Progress

Permanently cross-linked materials have outstanding mechanical properties and solvent resistance, but they cannot be processed and reshaped once synthesized Non–cross-linked polymers and those with reversible cross-links are processable, but they are soluble We designed epoxy networks that can rearrange their topology by exchange reactions without depolymerization and showed that they are insoluble and processable Unlike organic compounds and polymers whose viscosity varies abruptly near the glass transition, these networks show Arrhenius-like gradual viscosity variations like those of vitreous silica Like silica, the materials can be wrought and welded to make complex objects by local heating without the use of molds The concept of a glass made by reversible topology freezing in epoxy networks can be readily scaled up for applications and generalized to other chemistries

Silica-Like Malleable Materials from Permanent Organic Networks

The controlled synthesis of monodisperse nanospheres faces a number of difficulties, such as extensive crosslinking during hydrothermal processes. Here, the authors show a route for the controlled synthesis of mesoporous polymer nanospheres, which can be further converted into carbon nanospheres through carbonization.

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A facile soft-template synthesis of mesoporous polymeric and carbonaceous nanospheres

Interaction of elastic waves with a Griffith crack

A numerical procedure is presented for the inversion of leaky Lamb wave (LLW) data to determine certain material properties of a waveguide, using a modified version of the simplex algorithm. The technique is capable of computing the parameter values that best fit a particular set of data, given an analytical model of the associated phenomenon containing any number of variables and parameters. The basic theoretical concepts involved are reviewed, and the versatility and simplicity of the method are illustrated by examples. The inversion scheme is used to estimate the elastic properties and thickness of an adhesive layer between two aluminum plates and the elastic constants of a unidirectional graphite/epoxy composite laminate. The limitations of the LLW data in the determination of the elastic constants of a composite are discussed.

Inversion of leaky Lamb wave data by simplex algorithm

Scattering of Lamb waves from a rivet hole with edge cracks

T he propagation of time-harmonic elastic waves in a fiber-reinforced composite is studied. The circular fibers are assumed to be parallel to each other and randomly distributed with a statistically uniform distribution. The direction of propagation and the associated particle motion are considered to be normal to the fibers. It is shown that the average waves in the composite separate into compressional and shear types. General formulae for the complex wave number giving the phase velocity and the damping are obtained. It is shown that these formulae lead to the Hashin-Rosen expressions for the transverse bulk modulus and the lower bound for the transverse rigidity, if the correlation in the positions of the fibers can be ignored. The correlation terms, for exponential correlation, are shown to have a significant effect on the damping property of the composite, especially at high frequencies and concentrations.

Ajit Mal

Papers

Interaction of elastic waves with a Griffith crack

Inversion of leaky Lamb wave data by simplex algorithm

Scattering of Lamb waves from a rivet hole with edge cracks

Elastic waves in a fiber-reinforced composite

Longitudinal shear waves in a fiber-reinforced composite