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

Using finite element method, this paper evaluates damage in an arterial wall and plaque caused by percutaneous coronary intervention. Hyperelastic damage models, calibrated with experimental results, are used to describe stress-stretch responses of arterial layers and plaque; these models are capable to simulate softening behaviour of the tissue due to damage. Abaqus CAE is employed to create the finite element models for the artery wall (with media and adventitia layers), a symmetric uniform plaque, a bioresorbable polymeric stent and a tri-folded expansion balloon. The effect of percutaneous coronary intervention on vessel damage is investigated by simulating the processes of vessel pre-dilation, stent deployment and post-stenting dilation. Energy dissipation density is used to assess the extent of damage in the tissue. Softening of the plaque and the artery, due to the pre-dilation-induced damage, can facilitate the subsequent stent deployment process. The plaque and the artery experienced heterogeneous damage behaviour after the stent deployment, caused by non-uniform deformation. The post-stenting dilation was effective to achieve a full expansion of the stent, but caused additional damage to the artery. The continuous and discontinuous damage models yielded similar results in the percutaneous coronary intervention simulations, while the incorporation of plaque rupture affected the simulated outcomes of stent deployment. The computational evaluation of the artery damage can be potentially used to assess the risk of in-stent restenosis after percutaneous coronary intervention.

/pdf/finite-element-evaluation-of-artery-damage-in-deployment-of-p3r8znyjd5.pdf

Finite element evaluation of artery damage in deployment of polymeric stent with pre- and post-dilation.

Account for Random Microstructure in Multiscale Models

In this paper the texture evolution in nano-indentation experiments was investigated numerically. To achieve this, a three-dimensional implicit finite-element model incorporating a strain-gradient crystal-plasticity theory was developed to represent accurately the deformation of a body-centred cubic metallic material. A hardening model was implemented to account for strain hardening of the involved slip systems. The surface topography around indents in different crystallographic orientations was compared to corresponding lattice rotations. The influence of strain gradients on the prediction of lattice rotations in nano-indentation was critically assessed.

/pdf/influence-of-strain-gradients-on-lattice-rotation-in-nano-3i6htatold.pdf

Influence of strain gradients on lattice rotation in nano-indentation experiments: a numerical study

In this study, 96.5Sn–3Ag–0.5Cu (SAC305) lead-free composite solder containing graphene nanosheets (GNS) decorated with Ni nanoparticles (Ni-GNS) was prepared using a powder metallurgy method. A lab-made set-up and a corresponding Cu/solder/Cu sample design for assessing thermo-migration (TM) was established. The feasibility of this setup for TM stressing using an infrared thermal imaging method was verified; a temperature gradient in a solder joint was observed at 1240 K/cm. Microstructural evolution and diffusion of Cu in both plain and composite solder joints were then studied under TM stressing conditions. Compared to unreinforced SAC305 solder, the process of diffusion of Cu atoms in the composite solder joint was significantly reduced. The interfacial intermetallic compounds (IMCs) present in the composite solder joint also provide a more stable morphology after the TM test for 600 h. Furthermore, during the TM test, the Ni-GNS reinforcement affects the formation, migration and distribution of Ni–Cu–Sn and Cu–Sn IMCs by influencing the dissolution rate of Cu atoms.

/pdf/microstructural-evolution-of-96-5sn-3ag-0-5cu-lead-free-5ebr0h2wzy.pdf

Vadim V. Silberschmidt

Papers

Finite element evaluation of artery damage in deployment of polymeric stent with pre- and post-dilation.

Account for Random Microstructure in Multiscale Models

Influence of strain gradients on lattice rotation in nano-indentation experiments: a numerical study

Microstructural evolution of 96.5Sn–3Ag–0.5Cu lead free solder reinforced with nickel-coated graphene reinforcements under large temperature gradient

Repair of damage in aircraft composite sound-absorbing panels