Coupling of Scales‐Continuum Mechanics and Molecular Dynamics

This technical note is concerned with the buckling of single-walled carbon nanotubes with one atomic vacancy. An elastic beam theory is developed to predict the buckling strain of defective CNTs, and the strain prediction via the continuum mechanics model is verified from comparison studies by molecular dynamics simulations. The results demonstrate the effectiveness of the continuum mechanics theory for longer CNTs. In addition, a local kink is revealed in the morphology of the buckling of shorter defective CNTs via molecular dynamics.

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Nonperiodic stochastic boundary conditions for molecular dynamics simulations of materials embedded into a continuum mechanics domain

The Journal of Chemical Physics ◽

10.1063/1.3576122 ◽

2011 ◽

Vol 134 (15) ◽

pp. 154108 ◽

Cited By ~ 15

Author(s):

Mohammad Rahimi ◽

Hossein Ali Karimi-Varzaneh ◽

Michael C. Böhm ◽

Florian Müller-Plathe ◽

Sebastian Pfaller ◽

...

Keyword(s):

Molecular Dynamics ◽

Boundary Conditions ◽

Molecular Dynamics Simulations ◽

Continuum Mechanics ◽

Dynamics Simulations ◽

Stochastic Boundary

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Symmetry in Complex Systems

Symmetry ◽

10.3390/sym12060982 ◽

2020 ◽

Vol 12 (6) ◽

pp. 982

Author(s):

António M. Lopes ◽

José A. Tenreiro Machado

Keyword(s):

Molecular Dynamics ◽

Complex Systems ◽

Financial Markets ◽

Continuum Mechanics ◽

Power Grid ◽

Length Scales ◽

Grid Networks ◽

Living Organisms ◽

Computational Systems ◽

Power Grid Networks

Complex systems with symmetry arise in many fields, at various length scales, including financial markets, social, transportation, telecommunication and power grid networks, world and country economies, ecosystems, molecular dynamics, immunology, living organisms, computational systems, and celestial and continuum mechanics [...]

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Modelling of the Nanosystems Formation by the Molecular Dynamics, Mesodynamics and Continuum Mechanics Methods

Multidiscipline Modeling in Materials and Structures ◽

10.1163/157361109787959895 ◽

2009 ◽

Vol 5 (2) ◽

pp. 99-118 ◽

Cited By ~ 3

Author(s):

Alexandre V. Vakhrouchev

Keyword(s):

Molecular Dynamics ◽

Continuum Mechanics

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Multiscale simulation of fullerene reinforced composite structures: From molecular dynamics to finite element continuum mechanics

MATEC Web of Conferences ◽

10.1051/matecconf/201818801013 ◽

2018 ◽

Vol 188 ◽

pp. 01013

Author(s):

Georgios I. Giannopoulos ◽

Stylianos K. Georgantzinos ◽

Androniki S. Tsiamaki ◽

Nick K. Anifantis

Keyword(s):

Mechanical Properties ◽

Molecular Dynamics ◽

Finite Element ◽

Finite Elements ◽

Continuum Mechanics ◽

Mechanical Behaviour ◽

Composite Structures ◽

Multiscale Simulation ◽

Unit Cell ◽

Solid Finite Elements

The aim of the present study is to propose a multiscale computational technique for the prediction of the elastic mechanical properties of nanoreinforced composites. The proposed method utilizes a molecular dynamics (MD) based numerical scheme to capture the mechanical behaviour of the nanocomposite at nanoscale and then a classical continuum mechanics (CM) analysis based on the finite element method (FEM) to characterise the microscopic performance of the nanofilled composite material. The material under investigation is polyamide 12 (PA 12) randomly reinforced with fullerenes C60. At the first stage of the analysis, in order to capture the atomistic interfacial effects between C60 and PA 12, a very small cubic unit cell containing a C60 molecule, centrally positioned and surrounded by PA 12 molecular chains, is simulated via MD. Inter- and intra-molecular atomic interactions are described by using the Condensed Phase Optimized Molecular Potential for Atomistic Simulation Studies (COMPASS). According to the elastic properties data arisen by the MD simulations, an equivalent finite element volume with the same size as the unit cell is developed. At the second stage, a CM micromechanical representative volume element (RVE) of the C60 reinforced PA 12 is developed via FEM. The matrix phase of the RVE is discretised by using solid finite elements which represent the PA 12 mechanical behaviour while each C60 location is meshed with equivalent solid finite elements. Several multiscale simulations are performed to study the effect of the nanofiller volume fraction on the mechanical properties of the C60 reinforced PA 12 composite. Comparisons with other corresponding experimental results are attempted, where possible, to test the performance of the proposed method.

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Study of microstructural growth under cyclic martensite phase transition in shape memory alloys; A molecular dynamics approach

Journal of Intelligent Material Systems and Structures ◽

10.1177/1045389x211023972 ◽

2021 ◽

pp. 1045389X2110239

Author(s):

Seyed Amin Moravej ◽

Ali Taghibakhshi ◽

Hossein Nejat Pishkenari ◽

Jamal Arghavani

Keyword(s):

Molecular Dynamics ◽

Cyclic Loading ◽

Shape Memory Alloys ◽

Shape Memory ◽

Continuum Mechanics ◽

Dynamics Simulation ◽

Original Form ◽

Lennard Jones Potential ◽

Jones Potential ◽

Lennard Jones

Shape memory alloys are referred to as a group of alloys that can retrieve the permanent deformation and strain applied to them and eventually return to their original form. So far, various studies have been done to determine the behavior of these alloys under cyclic loading. Most of the studies have mainly been conducted by using the foundations of Continuum Mechanics in order to examine the properties of memory alloys. In this study, instead of using the Continuum Mechanics, a Molecular Dynamics simulation method using Lennard-Jones potential is utilized. The changes in the behavior and properties of memory alloy under cyclic loading are being examined. First, the functional form parameters for the Lennard-Jones potential are solved. Subsequently, these parameters are implemented to evaluate the response to thermal cyclic loading. The results of this study provide a better understanding of the behavior of memory alloys under cyclic loading.

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