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

An overview of the extended/generalized finite element method (GEFM/XFEM) with emphasis on methodological issues is presented. This method enables the accurate approximation of solutions that involve jumps, kinks, singularities, and other locally non-smooth features within elements. This is achieved by enriching the polynomial approximation space of the classical finite element method. The GEFM/XFEM has shown its potential in a variety of applications that involve non-smooth solutions near interfaces: Among them are the simulation of cracks, shear bands, dislocations, solidification, and multi-field problems. Copyright © 2010 John Wiley & Sons, Ltd.

The extended/generalized finite element method: An overview of the method and its applications

Review of State of Art of Smart Structures and Integrated Systems

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 paper provides a state of the art review of guided wave based structural health monitoring (SHM). First, the fundamental concepts of guided wave propagation and its implementation for SHM is explained. Following sections present the different modeling schemes adopted, developments in the area of transducers for generation, and sensing of wave, signal processing and imaging technique, statistical and machine learning schemes for feature extraction. Next, a section is presented on the recent advancements in nonlinear guided wave for SHM. This is followed by section on Rayleigh and SH waves. Next is a section on real-life implementation of guided wave for industrial problems. The paper, though briefly talks about the early development for completeness,. is primarily focussed on the recent progress made in the last decade. The paper ends by discussing and highlighting the future directions and open areas of research in guided wave based SHM.

https://iopscience.iop.org/article/10.1088/0964-1726/25/5/053001/pdf

Guided wave based structural health monitoring: A review

In the present paper the effects of temperature and high strain rate loading on the formation of various surface patterns in Ni-Al nano-layers are discussed. Effects of boundary conditions on the B2 -> BCT phase transformation in the nano-layer are also discussed. This study is aimed at developing several interesting patterned surface structures in Ni-Al nanolayer by controlling the phase transformation temperature and mechanical loading.

https://briefs.techconnect.org/wp-content/volumes/Nanotech2009v3/pdf/884.pdf

Temperature and Stress Controlled Surface Manipulation in Ni-Al Nano-Layers

Phonon interaction with electrons or phonons or with structural defects result in a phonon mode conversion. The mode conversion is governed by the frequency wave-vector dispersion relation. The control over phonon mode or the screening of phonon in graphene is studied using the propagation of amplitude modulated phonon wave-packet. Control over phonon properties like frequency and velocity opens up several wave guiding, energy transport and thermo-electric applications of graphene. One way to achieve this control is with the introduction of nano-structured scattering in the phonon path. Atomistic model of thermal energy transport is developed which is applicable to devices consisting of source, channel and drain parts. Longitudinal acoustic phonon mode is excited from one end of the device. Molecular dynamics based time integration is adopted for the propagation of excited phonon to the other end of the device. The amount of energy transfer is estimated from the relative change of kinetic energy. Increase in the phonon frequency decreases the kinetic energy transmission linearly in the frequency band of interest. Further reduction in transmission is observed with the tuning of channel height of the device by increasing the boundary scattering. Phonon mode selective transmission control have potential application in thermal insulation or thermo-electric application or photo-thermal amplification.

Molecular dynamics study of phonon screening in graphene

Organic photodetectors signify an emerging topic of organic electronics. These types of photodetectors is a very researchable topic because of the interesting properties of different organic semiconductors. Polyethylene Terephthalate (PET) based organic photodetector (OPD) with bilayer heterojunction as active layer involving copper phthalocyanine (CuPc) and Phenyl-C60-butyric acid methyl-ester (PC60BM), has been fabricated for flexible light detection purposes. The spectral response was obtained for the OPD in the range from 300 to 800 nm. The highest EQE of 10.2% was observed at 475 nm.

Flexible Organic Photodetector with High Responsivity in Visible Range

Initiation of crack and its growth simulation requires accurate model of traction – separation law. Accurate modeling of traction-separation law remains always a great challenge. Atomistic simulations based prediction has great potential in arriving at accurate traction-separation law. The present paper is aimed at establishing a method to address the above problem. A method for traction-separation law prediction via utilizing atomistic simulations data has been proposed. In this direction, firstly, a simpler approach of common neighbor analysis (CNA) for the prediction of crack growth has been proposed and results have been compared with previously used approach of threshold potential energy. Next, a scheme for prediction of crack speed has been demonstrated based on the stable crack growth criteria. Also, an algorithm has been proposed that utilizes a variable relaxation time period for the computation of crack growth, accurate stress behavior, and traction-separation atomistic law. An understanding has been established for the generation of smoother traction-separation law (including the effect of free surface) from a huge amount of raw atomistic data. A new curve fit has also been proposed for predicting traction-separation data generated from the molecular dynamics simulations. The proposed traction-separation law has also been compared with the polynomial and exponential model used earlier for the prediction of traction-separation law for the bulk materials.

Crack growth prediction and cohesive zone modeling of single crystal aluminum-a molecular dynamics study

Wing morphing is one of the emerging methodology towards improving aerodynamic efficiency of flight vehicle structures. In this paper a morphing structural element is designed and studied which has its origin in the well known chiral structures. The new aspect of design and functionality explored in this paper is that the chiral cell is actuated using thermal Shape Memory Alloy (SMA) actuator wires to provide directional motion. Such structure utilizes the potential of different actuations concepts based on actuator embedded in the chiral structure skin. This paper describes a new class of chiral cell structure with integrated SMA wire for actuation. Chiral topological constructs are obtained by considering passive and active load path decoupling and sub-optimal shape changes. Single cell of chiral honeycomb with actuators are analyzed using finite element simulation results and experiments. To this end, a multi-cell plan-form is characterized showing interesting possibilities in structural morphing applications. The applicability of the developed chiral cell to flexible wing skin, variable stiffness based design and controlling longitudinal-to-transverse stiffness ratio are discussed.

D. Roy Mahapatra

Papers

Temperature and Stress Controlled Surface Manipulation in Ni-Al Nano-Layers

Molecular dynamics study of phonon screening in graphene

Flexible Organic Photodetector with High Responsivity in Visible Range

Crack growth prediction and cohesive zone modeling of single crystal aluminum-a molecular dynamics study

Shape memory alloy-based active chiral composite cells