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

Corrigendum to ‘Tensile properties of semi-crystalline thermoplastic polymers: Effects of temperature and strain rates’ [Polymer Testing 32/2 (2013) 413–425]

Bones can only sustain loads until a certain limit, beyond which they fail. Usually, the reasons for bone fracture are traumatic falls, sports injuries, and engagement in transport or industrial accidents. A proper treatment of bones and prevention of their fracture can be supported by in-depth understanding of deformation and fracture behavior of this tissue in such dynamic events. In this paper, a combination of experimental and numerical analysis was carried out in order to comprehend the fracture behavior of cortical bone tissue. Experimental tests were performed to study the transient dynamic behavior of cortical bone tissue under impact bending loading. The variability of absorbed energy for different cortex positions and notch depths was studied using Izod impact tests. Also, Extended Finite-Element Method implemented into the commercial finite-element software Abaqus was used to simulate the crack initiation and growth processes in a cantilever beam of cortical bone exposed to impact loading using the Izod loading scheme. The simulation results show a good agreement with the experimental data.

Experimental and numerical analysis of Izod impact test of cortical bone tissue

In the last decade, graphene has emerged as one of the best-performing reinforcement materials for nanocomposites. Incorporation of graphene into polymer results in a nanocomposite with a new microstructure responsible for its enhanced features. A morphological state of graphene flakes is one of the factors that govern formation of this microstructure. Studies showed that graphene oxide (GO) flakes can be found either as fully exfoliated or intercalated in polymer-based nanocomposites. While traditional parameters are commonly taken into consideration in theoretical assessment of properties of composites by means of micromechanical models, the morphological state is often ignored. This research aims to investigate the effect of morphological state of GO flakes on stiffness of nanocomposites with widely used micromechanical models, e.g. rule of mixtures, Hui–Shia and Halpin–Tsai. Pure sodium alginate and nanocomposites on its basis reinforced with 1.0 and 2.5 wt% GO were used in the study. Parameters required for modelling were quantified with microstructural characterisation. Micromechanical models were adapted to account for the morphological state of intercalation observed in the characterisation study. Tensile experiments were employed to assess the adopted models, and the effect matrix stiffness, GO thickness, spacing of intercalates as well as the Poisson’s ratio and stiffness of inter-flake polymer layers were studied.

/pdf/effect-of-morphological-state-of-graphene-on-mechanical-2acss389t9.pdf

Effect of morphological state of graphene on mechanical properties of nanocomposites

Characteristic features of damage accumulation under arbitrary stochastic conditions are studied in terms of continuum damage mechanics (CDM). A uniaxial tension case is chosen for a simplicity of discussion and clearness of results' interpretations. Modification for a kinetic equation of damage evolution for stochastic conditions is proposed. Numerical algorithms for three types of stochasticity—(a) additional noise (fluctuations in external load), (b) inner noise (as result of the non-uniform evolution of ensembles of micro-defects) and (c) combination of previous two factors—are obtained. Introduction of a local failure criterion via a threshold damage concentration allows the time-to-fracture distributions and their change with the noise intensity to be analyzed.

Dynamics of Stochastic Damage Evolution

In this study the resultant ballistic dynamic response observed in a 2x2 twill weave T300 carbon fibre/epoxy composite flat-plate specimen is examined, using a combination of non-invasive analysis techniques. The study investigates deformation, damage and fracture following the impacts with both solid (steel) and fragmenting (ice) projectiles travelling with velocities of 70-90 m/s and 300-500 m/s, respectively. Digital image correlation was employed to obtain displacement data for the rear surfaces of the specimens in each experiment, and used to assess the effect of impact velocity and projectile material on the specimen’s response. 3D X-ray computed tomography was used to image and visualize the resultant internal cloud of damage and fracture, initiated by dynamic loading in each specimen. It was shown that solid projectiles led to greater localized deformation and, in some cases, penetration, whereas fragmenting projectiles destroyed on impact resulted in more distributed loading leading to major front-surface damage depending on the depth on indentation before fragmentation.

Vadim V. Silberschmidt

Papers

Corrigendum to ‘Tensile properties of semi-crystalline thermoplastic polymers: Effects of temperature and strain rates’ [Polymer Testing 32/2 (2013) 413–425]

Experimental and numerical analysis of Izod impact test of cortical bone tissue

Effect of morphological state of graphene on mechanical properties of nanocomposites

Dynamics of Stochastic Damage Evolution

Dynamic fracture in carbon-fibre composites: Effect of steel and ice projectiles