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 size and shape of soil particles reflect the formation history of the grains. In turn, the macroscale behavior of the soil mass results from particle level interactions which are affected by particle shape. Sphericity, roundness, and smoothness characterize different scales associated with particle shape. New experimental data and results from published studies are gathered into two databases to explore the effects of particle shape on packing density and on the small-to-large strain mechanical properties of sandy soils. In agreement with previous studies, these data confirm that increased angularity or eccentricity produces an increase in emax and emin. Furthermore, the data show that increasing particle irregularity causes a decrease in stiffness yet heightened sensitivity to the state of stress; an increase in compressibility under zero-lateral strain loading; an increase in the critical state friction angle cs; and an increase in the intercept of the critical state line there is a weak effect on the slope . Therefore, particle shape emerges as a significant soil index property that needs to be properly characterized and documented, particularly in clean sands and gravels. The systematic assessment of particle shape will lead to a better understanding of sand behavior.

Particle Shape Effects on Packing Density, Stiffness, and Strength: Natural and Crushed Sands

X-ray computer tomography (CT) is fast becoming an accepted tool within the materials science community for the acquisition of 3D images. Here the authors review the current state of the art as CT transforms from a qualitative diagnostic tool to a quantitative one. Our review considers first the image acquisition process, including the use of iterative reconstruction strategies suited to specific segmentation tasks and emerging methods that provide more insight (e.g. fast and high resolution imaging, crystallite (grain) imaging) than conventional attenuation based tomography. Methods and shortcomings of CT are examined for the quantification of 3D volumetric data to extract key topological parameters such as phase fractions, phase contiguity, and damage levels as well as density variations. As a non-destructive technique, CT is an ideal means of following structural development over time via time lapse sequences of 3D images (sometimes called 3D movies or 4D imaging). This includes information nee...

https://www.tandfonline.com/doi/pdf/10.1179/1743280413Y.0000000023

Quantitative X-ray tomography

The last decade has witnessed significant advances in energy harvesting technologies as a possible alternative to provide a continuous power supply for small, low-power devices in applications, such as wireless sensing, data transmission, actuation, and medical implants. Piezoelectric energy harvesting (PEH) has been a salient topic in the literature and has attracted widespread attention from researchers due to its advantages of simple architecture, high power density, and good scalability. This paper presents a comprehensive review on the state-of-the-art of piezoelectric energy harvesting. Various key aspects to improve the overall performance of a PEH device are discussed, including basic fundamentals and configurations, materials and fabrication, performance enhancement mechanisms, applications, and future outlooks.

A comprehensive review on piezoelectric energy harvesting technology: Materials, mechanisms, and applications

Shape is a fundamental property of all objects, including sedimentary particles, but it remains one of the most difficult to characterize and quantify for all but the simplest of shapes. Despite a large literature on the subject, there remains widespread confusion regarding the meaning and relative value of different measures of particle shape. This paper re-examines the basic concepts of particle shape and suggests a number of new and modified methods which are widely applicable to a range of sedimentological problems; it is shown that the most important aspects of particle form are represented by the I/L ratio (elongation ratio) and S/I ratio (flatness ratio). A combination of these two ratios can be used to classify particles in terms of 25 form classes. A method of obtaining a quantitative measure of particle roundness using simple image analysis software is described, and a new visual roundness comparator is presented. It is recommended that measurements of both roundness and circularity (a proxy measure of sphericity) are made on grain images in three orthogonal orientations and average values calculated for each particle. A further shape property, irregularity, is defined and a classification scheme proposed for use in describing and comparing irregular or branching sedimentary particles such as chert and coral.

Particle shape: a review and new methods of characterization and classification

Representation of real particles for DEM simulation using X-ray tomography

Piezoelectric energy harvester for public roadway: On-site installation and evaluation

The fracture resistance of asphalt mixture is an important property directly related to pavement distresses, such as cracking. This paper reports the investigation of a newly-developed semicircular bending (SCB) test as a candidate test for the fracture resistance characterization of asphalt mixtures. Thirteen Superpave mixtures, designed with four different binder types (AC-30, PAC-40, PG70-22M, and PG76-22M) and four different compaction levels (Ndesign = 75, 97, 109, and 125), were considered in this study. The SCB tests were conducted at 25°C using a three-point bending fixture in a MTS testing system. The fracture resistance was analyzed based on an elasto-plastic fracture mechanics concept of critical strain energy release rate, also called the critical value of J-integral (JC). Preliminary results indicate that the JC values were fairly sensitive to changes in binder type and nominal maximum aggregate size (NMAS) used in Superpave mixtures. This study suggests that the SCB test could be a valuable correlative tool in the evaluation of fracture resistance of asphalt mixtures.

Fracture Resistance Characterization of Superpave Mixtures Using the Semi-Circular Bending Test

This paper presents the use of x-ray tomography imaging to reconstruct a three-dimensional (3D) digital representation of individual particles in a granular system. The granular system is represented by the mass center coordinates and the morphology representation of each particle. An automated procedure using pattern recognition to identify related particle cross sections in adjacent serial images was developed. Procedures to calculate quantities needed for subsequent simulation of particle behavior including the volume and the momentum of inertia of each particle are also presented. The developments described in the paper enable modeling and simulation of the behavior, and experimental observations of the particle kinematics of real microstructures of granular materials in a true 3D platform.

Three-Dimensional Digital Representation of Granular Material Microstructure from X-Ray Tomography Imaging

Aggregates are an important constituent of asphalt concrete, hydraulic cement concrete, and granular base. The shape, angularity, and surface texture of aggregates are basically variations of asperities at different dimensional scales and affect mixture properties in different ways. This paper presents a unified Fourier morphological analysis method to quantify the shape, angularity, and surface texture of aggregates. Evaluation of these characteristics of 10 aggregates of known quality indicates that Fourier morphological analysis quantitatively ranks these aggregates in consistence with qualitative evaluations.

Linbing Wang

Papers

Representation of real particles for DEM simulation using X-ray tomography

Piezoelectric energy harvester for public roadway: On-site installation and evaluation

Fracture Resistance Characterization of Superpave Mixtures Using the Semi-Circular Bending Test

Three-Dimensional Digital Representation of Granular Material Microstructure from X-Ray Tomography Imaging

Unified Method to Quantify Aggregate Shape Angularity and Texture Using Fourier Analysis