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

Nonlinear bending of functionally graded carbon nanotube-reinforced composite plates in thermal environments

A review on mechanics and mechanical properties of 2D materials—Graphene and beyond

The English-language dictionary defines wrinkles as "small furrows, ridges, or creases on a normally smooth surface, caused by crumpling, folding, or shrinking". In this paper we review the scientific aspects of wrinkling and the related phenomenon of buckling. Specifically, we discuss how and why wrinkles/buckles form in various materials. We also describe several examples from everyday life, which demonstrate that wrinkling or buckling is indeed a commonplace phenomenon that spans a multitude of length scales. We will emphasize that wrinkling is not always a frustrating feature (e.g., wrinkles in human skin), as it can help to assemble new structures, understand important physical phenomena, and even assist in characterizing chief material properties.

Soft matter with hard skin : From skin wrinkles to templating and material characterization

Thermal buckling and postbuckling behavior of functionally graded carbon nanotube-reinforced composite plates

Size-dependent vibration analysis of nanobeams based on the nonlocal strain gradient theory

A unified nonlocal strain gradient model for nanobeams and the importance of higher order terms

Twin graphene: A novel two-dimensional semiconducting carbon allotrope

An analytical molecular mechanics model is established to relate the chirality- and size-dependent elastic properties of a single-walled carbon nanotube to its atomic structure. Properties at different length scales are directly connected by the derived closed-form expressions. The effects of tube chirality and tube diameter are investigated. The present analytical results are helpful to the understanding of elastic properties of carbon nanotubes, and thus are important for the application of carbon nanotubes as building blocks of nanomechanical devices.

Chirality- and size-dependent elastic properties of single-walled carbon nanotubes

Negative Poisson’s ratio (NPR) materials have drawn significant interest because the enhanced toughness, shear resistance, and vibration absorption that typically are seen in auxetic materials may enable a range of novel applications. In this work, we report that single-layer graphene exhibits an intrinsic NPR, which is robust and independent of its size and temperature. The NPR arises due to the interplay between two intrinsic deformation pathways (one with positive Poisson’s ratio, the other with NPR), which correspond to the bond stretching and angle bending interactions in graphene. We propose an energy-based deformation pathway criteria, which predicts that the pathway with NPR has lower energy and thus becomes the dominant deformation mode when graphene is stretched by a strain above 6%, resulting in the NPR phenomenon.

Xingming Guo

Papers

Size-dependent vibration analysis of nanobeams based on the nonlocal strain gradient theory

A unified nonlocal strain gradient model for nanobeams and the importance of higher order terms

Twin graphene: A novel two-dimensional semiconducting carbon allotrope

Chirality- and size-dependent elastic properties of single-walled carbon nanotubes

Intrinsic Negative Poisson's Ratio for Single-Layer Graphene.