Multiscale modeling of stress transfer in continuous microscale fiber reinforced composites with nano-engineered interphase
TL;DR: In this article, a pull-out model for a continuous fiber multi-scale composite is developed, and stress transfer behavior is studied for different orientations of carbon nanostructures considering their perfect and imperfect interfacial bonding conditions with the surrounding epoxy.
About: This article is published in Mechanics of Materials.The article was published on 2016-11-01. It has received 66 citations till now. The article focuses on the topics: Multiscale modeling & Fiber-reinforced composite.
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01 May 1993
TL;DR: 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.
Abstract: 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.
29,323 citations
TL;DR: In this article, the effect of loading frequency on the dynamic behavior of nanocomposite sandwich plates under periodic thermo-mechanical loadings has been investigated, where the utilized sandwich plates are made of an isotropic polymer material and two symmetric face sheets reinforced by functionally graded (FG) distributions of carbon nanotube (CNT) agglomerations.
Abstract: In this paper, the effect of loading frequency on the dynamic behavior of nanocomposite sandwich plates under periodic thermo-mechanical loadings has been investigated. The utilized sandwich plates are made of an isotropic polymer material and two symmetric face sheets reinforced by functionally graded (FG) distributions of carbon nanotube (CNT) agglomerations. In addition to periodic mechanical loads, these structures are also subjected to thermal gradient loads. Steady state response of the plates under thermal gradient load was assumed like a pre-stress for dynamic equations in conducting timeline vibrations of the structure. The material properties of polymeric matrix and CNTs were assumed to be temperature-dependent and the overall material properties of nanocomposites were estimated using Eshelby-Mori-Tanaka's approach. In order to achieve accurate results, a mesh-free method based on higher order shear deformation theory (HSDT) was utilized. The effects of mechanical loading frequency and thermal gradient load as well as CNTs cluster characterizations, essential boundary conditions and elastic foundation on forced vibration, resonance and phenomenon of beats behaviors were investigated. It was observed that thermal gradient loads and the formation of CNT agglomerations have significant effects on the amplitudes of vibrations in nanocomposite sandwich plates.
83 citations
TL;DR: In this article, the prediction of thermomechanical properties of fiber reinforced composites using several micromechanics models is discussed, such as strength of material approach, Halpin-Tsai equations, multi-phase mechanics of materials approaches, multiphase Mori-Tanaka models, composite cylindrical assemblage model, Voigt-Reuss models, modified mixture rule, Cox model, effective medium approach and method of cells.
Abstract: This article deals with the prediction of thermomechanical properties of fiber reinforced composites using several micromechanics models. These include strength of material approach, Halpin–Tsai equations, multi-phase mechanics of materials approaches, multi-phase Mori–Tanaka models, composite cylindrical assemblage model, Voigt–Reuss models, modified mixture rule, Cox model, effective medium approach and method of cells. Several composite systems reinforced with short and long, aligned, random and wavy reinforcements were considered. In addition, different aspects such as fiber-matrix interphase, fiber-matrix interfacial thermal resistance, fiber geometry, and multiple types of reinforcements were considered to model the composites systems. The current study also presents some important preliminary concepts and application of developed micromechanics models to advanced nanocomposites such as carbon nanotube reinforced composite. Main contribution of the current work is the investigation of several analytical micromechanical models, while most of the existing studies on the subject deal with only one or two approaches considering few aspects. POLYM. COMPOS., 2017. © 2017 Society of Plastics Engineers
70 citations
TL;DR: In this article, the interfacial shear strength, structure and dynamics between calcium-silicate-hydrate (C-S-H) and polyacrylic acid (PAA) fibers were investigated.
61 citations
TL;DR: In this paper, a multiscale modeling of stress transfer characteristics of nano-reinforced polymer composite reinforced with regularly staggered carbon fibers is presented, in which the microscale carbon fibers are packed in hexagonal array in the carbon nanotube reinforced polymer matrix (CNRP).
Abstract: This article deals with the multiscale modeling of stress transfer characteristics of nano-reinforced polymer composite reinforced with regularly staggered carbon fibers. The distinctive feature of construction of nano-reinforced composite is such that the microscale carbon fibers are packed in hexagonal array in the carbon nanotube reinforced polymer matrix (CNRP). We considered three different cases of CNRP, in which carbon nanotubes (CNTs) are: (i) aligned along the direction of carbon fiber, (ii) aligned radially to the axis of carbon fiber, and (iii) randomly dispersed. Accordingly, multiscale models were developed. First, molecular dynamics (MD) simulations and then Mori-Tanaka technique were used to estimate the effective elastic properties of CNRP. Second, a micromechanical three-phase shear lag model was developed considering the staggering effect of microscale fibers and the application of radial loads on the cylindrical representative volume element (RVE) of nano-reinforced composite. Our results reveal that the stress transfer characteristics of the nano-reinforced composite are significantly improved by controlling the CNT morphology, particularly, when they are randomly dispersed around the microscale fiber. The results from the developed shear lag model were also validated with the finite element shear lag simulations and found to be in good agreement.
53 citations
Cites background from "Multiscale modeling of stress trans..."
...Most recently, the improved mechanical properties and stress transfer behavior of multiscale composite containing nano- and micro-scale reinforcements is reported by Kundalwal and Kumar (2016)....
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...A significant number of experimental and numerical studies have been carried out to estimate the elastic properties of CNTs (Gupta et al., 2010; Kundalwal and Kumar, 2016; Krishnan et al., 1998; Shen and Li, 2004; Treacy et al., 1996), and reported that the axial Young's modulus of CNTs is in the TeraPascal range....
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...Most recently, the improved mechanical properties and stress transfer behavior of multiscale composite containing nano- and micro-scale reinforcements is reported by Kundalwal and Kumar [33]....
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References
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TL;DR: In this article, three parallel algorithms for classical molecular dynamics are presented, which can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors.
32,670 citations
01 May 1993
TL;DR: 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.
Abstract: 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.
29,323 citations
Book•
11 Feb 1988TL;DR: In this paper, the gear predictor -corrector is used to calculate forces and torques in a non-equilibrium molecular dynamics simulation using Monte Carlo methods. But it is not suitable for the gear prediction problem.
Abstract: Introduction Statistical mechanics Molecular dynamics Monte Carlo methods Some tricks of the trade How to analyse the results Advanced simulation techniques Non-equilibrium molecular dynamics Brownian dynamics Quantum simulations Some applications Appendix A: Computers and computer simulation Appendix B: Reduced units Appendix C: Calculation of forces and torques Appendix D: Fourier transforms Appendix E: The gear predictor - corrector Appendix F: Programs on microfiche Appendix G: Random numbers References Index.
21,073 citations
"Multiscale modeling of stress trans..." refers background in this paper
...The averged stress tensor of the MD unit cell is defined in the form of irial stress ( Allen and Tildesley, 1987 ); as follows = 1 V N ∑ i=1 ( m i 2 v i 2 + F i r i ) (1) here V is the volume of the unit cell; v i , m i , r i and F i are the elocity, mass, position and force of the ith atom,…...
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TL;DR: In this paper, a method of calculating the average internal stress in the matrix of a material containing inclusions with transformation strain is presented. But the authors do not consider the effects of the interaction among the inclusions and of the presence of the free boundary.
7,000 citations
"Multiscale modeling of stress trans..." refers background in this paper
...Considering the CNS as fiber, the Mori-Tanaka model ( Mori and Tanaka, 1973 ) can be uti- ized to estimate the effective elastic properties of the interphase, s follows ( Benveniste, 1987 ): C ] = [ C m ] + v CNS ([ C CNS ] −[ C m ] )([ ˜ A 1 ][ v m [ I ] + v CNS [ ˜ A 1 ]]−1 ) (3) Fig....
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TL;DR: This work has developed a code able to pack millions of atoms, grouped in arbitrarily complex molecules, inside a variety of three‐dimensional regions, which can be intersections of spheres, ellipses, cylinders, planes, or boxes.
Abstract: Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent the system's overall structure. In order that the simulations are not disrupted by large van der Waals repulsive interactions, atoms from different molecules must keep safe pairwise distances. Obtaining such a molecular arrangement can be considered a packing problem: Each type molecule must satisfy spatial constraints related to the geometry of the system, and the distance between atoms of different molecules must be greater than some specified tolerance. We have developed a code able to pack millions of atoms, grouped in arbitrarily complex molecules, inside a variety of three-dimensional regions. The regions may be intersections of spheres, ellipses, cylinders, planes, or boxes. The user must provide only the structure of one molecule of each type and the geometrical constraints that each type of molecule must satisfy. Building complex mixtures, interfaces, solvating biomolecules in water, other solvents, or mixtures of solvents, is straightforward. In addition, different atoms belonging to the same molecule may also be restricted to different spatial regions, in such a way that more ordered molecular arrangements can be built, as micelles, lipid double-layers, etc. The packing time for state-of-the-art molecular dynamics systems varies from a few seconds to a few minutes in a personal computer. The input files are simple and currently compatible with PDB, Tinker, Molden, or Moldy coordinate files. The package is distributed as free software and can be downloaded from http://www.ime.unicamp.br/~martinez/packmol/.
5,322 citations