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

There have been a number of review papers on layered silicate and carbon nanotube reinforced polymer nanocomposites, in which the fillers have high aspect ratios. Particulate–polymer nanocomposites containing fillers with small aspect ratios are also an important class of polymer composites. However, they have been apparently overlooked. Thus, in this paper, detailed discussions on the effects of particle size, particle/matrix interface adhesion and particle loading on the stiffness, strength and toughness of such particulate–polymer composites are reviewed. To develop high performance particulate composites, it is necessary to have some basic understanding of the stiffening, strengthening and toughening mechanisms of these composites. A critical evaluation of published experimental results in comparison with theoretical models is given.

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Effects of particle size, particle/matrix interface adhesion and particle loading on mechanical properties of particulate–polymer composites

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

A new approach to the application of Mori-Tanaka's theory in composite materials

The purpose of the present survey is to review the analysis of composite materials from the applied mechanics and engineering science point of view. The subjects under consideration will be analysis of the following properties of various kinds of composite materials: elasticity, thermal expansion, moisture swelling, viscoelasticity, conductivity (which includes, by mathematical analogy, dielectrics, magnetics, and diffusion) static strength, and fatigue failure.

Analysis of Composite Materials—A Survey

S olutions are presented for the effective shear modulus of two types of composite material models. The first type is that of a macroscopically isotropic composite medium containing spherical inclusions. The corresponding model employed is that involving three phases: the spherical inclusion, a spherical annulus of matrix material and an outer region of equivalent homogeneous material of unlimited extent. The corresponding two-dimensional, polar model is used to represent a transversely isotropic, fiber reinforced medium. In the latter case only the transverse effective shear modulus is obtained. The relative volumes of the inclusion phase to the matrix annulus phase in the three phase models are taken to be the given volume fractions of the inclusion phases in the composite materials at large. The results are found to differ from those of the well-known Kerner and Hermans formulae for the same models. The latter works are now understood to violate a continuity condition at the matrix to equivalent homogeneous medium interface. The present results are compared extensively with results from other related models. Conditions of linear elasticity are assumed.

Solutions for effective shear properties in three phase sphere and cylinder models

The high-order theory of plate deformation developed in Part I of this work is extended here to model the behavior of laminated plates. Through comparison with elasticity solutions, it is shown the present theory correctly models effects not attainable from the classical theory. /Author/

A High-Order Theory of Plate Deformation—Part 2: Laminated Plates

New results are derived for the effective properties of composite materials composed of a continuous matrix phase containing a highly concentrated suspension of rigid spherical inclusions. The resulting analytical forms from several different theoretical micro-mechanics models are found to vary widely and they are assessed with respect to physical significance.

A critical evaluation for a class of micro-mechanics models

A theory of plate deformation is derived which accounts for the effects of transverse shear deformation, transverse normal strain, and a nonlinear distribution of the in-plane displacements with respect to the thickness coordinate. The theory is compared with lower-order plate theories through application to a particular problem involving a plate acted upon by a sinusoidal surface pressure. Comparison is also made with the exact elasticity solution of this problem. It is found that when the ratio of the characteristic length of the load pattern to the plate thickness is of the order of unity, lower-order theories are inadequate and the present high-order theory is required to give meaningful results. The present work treats homogeneous plates while Part 2 involves laminated plates. /Author/

Richard M. Christensen

Papers

Solutions for effective shear properties in three phase sphere and cylinder models

A High-Order Theory of Plate Deformation—Part 2: Laminated Plates

A critical evaluation for a class of micro-mechanics models

A high-order theory of plate deformation, part 1: homogeneous plates

Mechanics of cellular and other low-density materials