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

Deposits of clastic carbonate-dominated (calciclastic) sedimentary slope systems in the rock record have been identified mostly as linearly-consistent carbonate apron deposits, even though most ancient clastic carbonate slope deposits fit the submarine fan systems better. Calciclastic submarine fans are consequently rarely described and are poorly understood. Subsequently, very little is known especially in mud-dominated calciclastic submarine fan systems. Presented in this study are a sedimentological core and petrographic characterisation of samples from eleven boreholes from the Lower Carboniferous of Bowland Basin (Northwest England) that reveals a >250 m thick calciturbidite complex deposited in a calciclastic submarine fan setting. Seven facies are recognised from core and thin section characterisation and are grouped into three carbonate turbidite sequences. They include: 1) Calciturbidites, comprising mostly of highto low-density, wavy-laminated bioclast-rich facies; 2) low-density densite mudstones which are characterised by planar laminated and unlaminated muddominated facies; and 3) Calcidebrites which are muddy or hyper-concentrated debrisflow deposits occurring as poorly-sorted, chaotic, mud-supported floatstones. These

Phd by thesis

Recent years have seen a rapid growth of interest by the scientific and engineering communities in the thermal properties of materials. Heat removal has become a crucial issue for continuing progress in the electronic industry, and thermal conduction in low-dimensional structures has revealed truly intriguing features. Carbon allotropes and their derivatives occupy a unique place in terms of their ability to conduct heat. The room-temperature thermal conductivity of carbon materials span an extraordinary large range--of over five orders of magnitude--from the lowest in amorphous carbons to the highest in graphene and carbon nanotubes. Here, I review the thermal properties of carbon materials focusing on recent results for graphene, carbon nanotubes and nanostructured carbon materials with different degrees of disorder. Special attention is given to the unusual size dependence of heat conduction in two-dimensional crystals and, specifically, in graphene. I also describe the prospects of applications of graphene and carbon materials for thermal management of electronics.

Thermal properties of graphene and nanostructured carbon materials

Recent years witnessed a rapid growth of interest of scientific and engineering communities to thermal properties of materials. Carbon allotropes and derivatives occupy a unique place in terms of their ability to conduct heat. The room-temperature thermal conductivity of carbon materials span an extraordinary large range – of over five orders of magnitude – from the lowest in amorphous carbons to the highest in graphene and carbon nanotubes. I review thermal and thermoelectric properties of carbon materials focusing on recent results for graphene, carbon nanotubes and nanostructured carbon materials with different degrees of disorder. A special attention is given to the unusual size dependence of heat conduction in two-dimensional crystals and, specifically, in graphene. I also describe prospects of applications of graphene and carbon materials for thermal management of electronics.

Thermal Properties of Graphene, Carbon Nanotubes and Nanostructured Carbon Materials

Changes in portlandite morphology with solvent composition: Atomistic simulations and experiment

There are many instruments for particle size distribution (PSD) measurement, each using a particular physical phenomenon to define the size (e.g., sedimentation, laser diffraction). Particle size distribution measurement although important, most people want it done as quickly as possible. This paper will compare rapid methods [ laser diffraction and photon correlation spectroscopy (PCS)] with sedimentation techniques and image analysis. Nanometer powders (primary particles 10–50 nm) have been studied using, photocentrifuge, PCS, and x-ray disc centrifuge. The median diameters are very consistent for all instruments for narrow size distributions at around 20 nm but a divergence of results for the 50 nm range when distributions are broader. Comparison with image analysis for a spherical silica (50 nm) illustrates the accuracy possible in this domain. In the 0.1 to 5 micron range examples showing how the width and size range of the particle size distribution of typical commercial aluminas and calcit...

Particle Size Distribution Measurement from Millimeters to Nanometers and from Rods to Platelets

We studied systematically aqueous suspensions of amorphous well-characterized silica particles by potentiometric titration, electrophoretic mobility, and time-resolved light scattering. Their charging behavior and aggregation rate constants were measured as a function of pH and ionic strength in KCl electrolytes for three types of particles of approximately 30, 50, and 80 nm in diameter. The charging behavior was consistent with the basic Stern model; the silica particles carry a negative charge, and its magnitude gradually increases with increasing pH and ionic strength. On the other hand, their early-stage aggregation (or coagulation) behavior is complex. The aggregation of the largest particles shows features resembling predictions of the Derjaguin, Landau, Verwey, and Overbeek (DLVO) theory. On one hand, the rate constant decreases sharply with increasing pH at low ionic strengths and attains fast aggregation conditions at high ionic strengths. On the other hand, we observe a characteristic slowing down of the aggregation at low pH and high ionic strengths. This feature becomes very pronounced for the medium and the small particles, leading to a complete stabilization at low pH for the latter. Stabilization is also observed at higher pH for the medium and the small particles. From these aggregation measurements we infer the existence of an additional repulsive force. Its origin is tentatively explained by postulating hairy layers of consisting of poly(silicilic acid) chains on the particle surface.

Aggregation and charging of colloidal silica particles: effect of particle size.

Effect of particle size on LiMnPO4 cathodes

A model for the yield stress of particulate suspensions is presented that incorporates microstructural parameters taking into account volume fraction of solids, particle size, particle size distribution, maximum packing, percolation threshold, and interparticle forces. The model relates the interparticle forces between particles of dissimilar size and the statistical distribution of particle pairs expected for measured or log-normal size distributions. The model is tested on published data of sub-micron ceramic suspensions and represents the measured data very well, over a wide range of volume fractions of solids. The model shows the variation of the yield stress of particulate suspensions to be inversely proportional to the particle diameter. Not all the parameters in the model could be directly evaluated; thus, two were used as adjustable variables: the maximum packing fraction and the minimum interparticle separation distance. The values for these two adjustable variables provided by the model are in good agreement with separate determinations of these parameters. This indicates that the model and the approximations used in its derivation capture the main parameters that influence the yield stress of particulate suspensions and should help us to better predict changes in the rheological properties of complex suspensions. The model predicts the variation of the yield stress of particulate suspensions to be inversely proportional to the particle diameter, but the experimental results do not show a clear dependence on diameter. This result is consistent with previous evaluations, which have shown significant variations in this dependence, and the reasons behind the yield stress dependence on particle size are discussed in the context of the radius of curvature of particles at contact.

Paul Bowen

Papers

Changes in portlandite morphology with solvent composition: Atomistic simulations and experiment

Particle Size Distribution Measurement from Millimeters to Nanometers and from Rods to Platelets

Aggregation and charging of colloidal silica particles: effect of particle size.

Effect of particle size on LiMnPO4 cathodes

Yodel: A Yield Stress Model for Suspensions