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

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

Thanks to their remarkable mechanical, electrical, thermal, and barrier properties, graphene-based nanocomposites have been a hot area of research in the past decade. Because of their simple top-down synthesis, graphene oxide (GO) and reduced graphene oxide (rGO) have opened new possibilities for gas barrier, membrane separation, and stimuli-response characteristics in nanocomposites. Herein, we review the synthesis techniques most commonly used to produce these graphene derivatives, discuss how synthesis affects their key material properties, and highlight some examples of nanocomposites with unique and impressive properties. We specifically highlight their performances in separation applications, stimuli-responsive materials, anti-corrosion coatings, and energy storage. Finally, we discuss the outlook and remaining challenges in the field of practical industrial-scale production and use of graphene-derivative-based polymer nanocomposites.

Synthesis, properties, and applications of graphene oxide/reduced graphene oxide and their nanocomposites

A strain sensor has been fabricated from a polymer nanocomposite with multiwalled carbon nanotube (MWNT) fillers. The piezoresistivity
of this nanocomposite strain sensor has been investigated based on an improved three-dimensional (3D) statistical resistor network
model incorporating the tunneling effect between the neighboring carbon nanotubes (CNTs), and a fiber reorientation model. The
numerical results agree very well with the experimental measurements. As compared with traditional strain gauges, much higher sensitivity
can be obtained in the nanocomposite sensors when the volume fraction of CNT is close to the percolation threshold. For a small
CNT volume fraction, weak nonlinear piezoresistivity is observed both experimentally and from numerical simulation. The tunneling
effect is considered to be the principal mechanism of the sensor under small strains.

Tunneling effect in a polymer/carbon nanotube nanocompositestrain sensor

The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science. S. 211-215

Soft optical composites for tunable transmittance

Due to their exceptionally high specific strength and specific stiffness, single- and multiwalled carbon nanotubes (SWCNTs and MWCNTs) are widely used as reinforcement in metallic, ceramic, and high-performance polymer matrices. The mechanical properties, including stiffness, strength, and bending characteristics, of carbon nanotubes (CNTs) are greatly influenced by a number of factors, including CNT diameter, chirality, number of concentric walls in MWCNTs, chemical functionalization, surface defects, and so forth. However, the challenges associated with the separation of a single CNT and its experimental characterization lead to less reliable and varying estimations of mechanical properties. This chapter presents a careful overview of the elastic and inelastic mechanical properties of isolated single- and multiwalled carbon nanotubes, determined using tedious experiments and elaborated computational methods, and their dependence on nanotube physical/chemical properties.

Mechanical properties of isolated carbon nanotube

Fiber-reinforced plastics are a cost efficient solution for many structural applications as they offer sufficient stiffness and a large freedom of shapes provided by injection molding. These materi...

Coupling of injection molding process to mechanical properties of short fiber composites: A through process modeling approach

Two-dimensional (plane-stress and plane-strain) theoretical models are presented for stress analysis of adhesively bonded single-lap composite joints subjected to either thermal or mechanical loading or a combination thereof. The joints consist of similar/dissimilar orthotropic or isotropic adherends and an isotropic adhesive interlayer. The governing differential equation of the problem is obtained using a variational method which minimizes the complementary strain energy in the bonded assembly. In this formulation, through-thickness variation of shear and peel stresses in the interlayer is considered. Both shear and normal traction-free boundary conditions are exactly satisfied. Peel and shear stresses obtained from plane-strain analytical models considering a homogeneous adhesive interlayer are in close agreement with those of the finite element predictions. A systematic parametric study is also conducted to identify an ideal set of geometric and material parameters for the optimal design of si...

Shanmugam Kumar

Papers

Soft optical composites for tunable transmittance

Mechanical properties of isolated carbon nanotube

Coupling of injection molding process to mechanical properties of short fiber composites: A through process modeling approach

Modeling of single-lap composite adhesive joints under mechanical and thermal loads

Non-ohmic behavior in a-Se80−xTe20Cdx thin films