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 DESIGN AND ANALYSIS OF EXPERIMENTS. By Oscar Kempthorne. New York, John Wiley and Sons, Inc., 1952. 631 pp. $8.50. This book by a teacher of statistics (as well as a consultant for \"experimenters\") is a comprehensive study of the philosophical background for the statistical design of experiment. It is necessary to have some facility with algebraic notation and manipulation to be able to use the volume intelligently. The problems are presented from the theoretical point of view, without such practical examples as would be helpful for those not acquainted with mathematics. The mathematical justification for the techniques is given. As a somewhat advanced treatment of the design and analysis of experiments, this volume will be interesting and helpful for many who approach statistics theoretically as well as practically. With emphasis on the \"why,\" and with description given broadly, the author relates the subject matter to the general theory of statistics and to the general problem of experimental inference. MARGARET J. ROBERTSON

The Design and Analysis of Experiments

The American Society for Testing and Materials (ASTM) is an independent organization devoted to the development of standards.

American Society for Testing and Materials

A positive temperature coefficient is the term which has been used to indicate that an increase in solubility occurs as the temperature is raised, whereas a negative coefficient indicates a decrease in solubility with rise in temperature.

Effect of Temperature

Large-Scale Fabrication of Boron Nitride Nanosheets and Their Utilization in Polymeric Composites with Improved Thermal and Mechanical Properties

In this study, the dynamic response to air blast observed in a flat plate specimen of 2 x 2 twill weave T300 carbon fibre/epoxy composite is examined, using a combination of non-invasive analysis techniques. The study investigates deformation and damage following air blasts with incident pressures of 0.4 MPa, 0.6 MPa and 0.8 MPa, with wave speeds of between 650 m/s and 950 m/s. Digital image correlation was employed to obtain displacement data from the rear surfaces of the specimens during each experiment, then used to assess the effect of air blast magnitude on the specimen’s response. 3D x-ray tomography was employed to assess the resultant internal damage within the samples, allowing for a damage cloud to be visualized for each specimen. It was demonstrated that the global deformation and transitions in curvature of each specimen appeared to be very similar for all damage cases and that only the out-of-plane displacement increased showing that the pressure magnitude had no effect on the curvature or modes during deformation. Damage was found to propagate from the rear surface of the specimens towards the front surface as the air blast magnitude increased. A finite-element model based on a phenomenological continuum damage approach was also developed and validated against the experimental data.

Dynamic damage in woven carbon/epoxy composites due to air blast

Fibrous networks are ubiquitous: they can be found in various engineering applications as well as in biological tissues. Due to complexity of their random microstructure, anisotropic properties and large deformation, their modelling is challenging. Though, there are numerous studies in literature focusing either on numerical simulations of fibrous networks or explaining their damage mechanisms at micro or meso-scale, the respective models usually do not include actual random microstructure and failure mechanisms. The microstructure of fibrous networks, together with highly non-linear mechanical behaviourof their fibres, is a key to initiation of damage, its spatial localization and ultimate failure [1]. Numerical models available in literature are not capable of elucidating actual microstructure of the material and, hence, its influence on damage processes in fibrous networks. To emulate a real-life microstructure in a developed finite-element model, an orientation distribution function for fibresobtained from X-ray micro computed-tomography images was considered to provide actual alignment of fibres. To validate the suggested model, notched and unnotched rectangular specimens were experimentally tested. A good correlation between the experimental data and simulation results was observed. This study revealed a significant effect of a notch on damage evolution.

https://iopscience.iop.org/article/10.1088/1742-6596/628/1/012093/pdf

Damage mechanisms of random fibrous networks

An abnormal remodelling process of bones can lead to various bone disorders, such as osteoporosis, making them prone to fracture. Simulations of load-induced remodelling of trabecular bone were used to investigate its response to mechanical signal. However, the role of mechanostat in trabecular-bone remodelling has not yet been investigated in simulations underpinned by a longitudinal in-vivo study in humans. In this work, a finite-element model based on a 6-month longitudinal in-vivo HR-pQCT study was developed and validated to investigate the effect of mechanical stimuli on bone remodelling. The simulated changes in microstructural parameters and density of trabecular bone were compared with respective experimental results. A maximum principal strain (MPS) and a maximum principal strain gradient (∇MPS) were used as mechanical signals to drive a five-stage mechanostat remodelling model, including additional over-strain and damage stages. It was found that the density distribution varied with the studied mechanical signals, along with decreasing with time levels of bone volume fraction BV/TV, trabecular thickness Tb.Th and bone surface area Tb.BS as well as increased trabecular separation Tb.Sp. Among these parameters, BV/TV and Tb.Th together with the bone-remodelling parameters from the MPS model demonstrated a significant correlation with the experimental data. The developed model provides a good foundation for further development and investigation of the relationships between mechanical loading and human-bone microarchitecture.

Remodelling of trabecular bone in human distal tibia: A model based on an in-vivo HR-pQCT study

The use of structural adhesive joints to join carbon fibre reinforced polymer (CFRP) adherends is now well established in the aerospace industry. These joints are subjected to varied load spectra, of which one of the most damaging forms of loading is fatigue with intermittent low energy impacts, which is termed combined standard and impact fatigue (CISF) in this paper. It is seen that the rate of crack growth in impact fatigue is greater than that in standard fatigue for a given value of the strain energy release rate, moreover, it is seen that the fatigue crack growth rate (FCGR) in standard fatigue (SF) increases after a block of impact fatigue. In this paper a model is proposed to predict crack growth in bonded joints subjected to CISF. The model is based on numerical crack growth integration (NCGI) with a method of accounting for the accelerated crack growth in SF following IF. The model was seen to provide a good prediction of the fatigue crack growth in CISF.

Vadim V. Silberschmidt

Papers

Dynamic damage in woven carbon/epoxy composites due to air blast

Damage mechanisms of random fibrous networks

Remodelling of trabecular bone in human distal tibia: A model based on an in-vivo HR-pQCT study

Fatigue Crack Growth in Adhesively Bonded Joints with Intermittent Impacts

Indentation-induced deformation localisation in Zr–Cu-based metallic glass