Molecular dynamics simulations of the elastic moduli of polymer–carbon nanotube composites

Griebel, Michael; Hamaekers, Jan

doi:10.1016/j.cma.2003.12.025

Cited by 332 publications

(150 citation statements)

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“…Many studies have focused on the modeling and simulation of polymers and polymer-based nanocomposites via MD techniques. [1][2][3][4][5][6][7][8][9][10][11][12][13][14] These studies have demonstrated that MD techniques can be effectively used to predict both structure and properties of polymer-based material systems. An important factor in the accurate prediction of properties of material systems via MD is the selection of the atomic potential.…”

Section: Introductionmentioning

confidence: 99%

Prediction of Mechanical Properties of Polymers with Various Force Fields

Odegard

Clancy

Gates

2005

46th AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics and Materials Conference

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The effect of force field type on the predicted elastic properties of a polyimide is examined using a multiscale modeling technique. Molecular Dynamics simulations are used to predict the atomic structure and elastic properties of the polymer by subjecting a representative volume element of the material to bulk and shear finite deformations. The elastic properties of the polyimide are determined using three force fields: AMBER, OPLS-AA, and MM3.

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Section: Introductionmentioning

confidence: 99%

Prediction of Mechanical Properties of Polymers with Various Force Fields

Odegard

Clancy

Gates

2005

46th AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics and Materials Conference

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“…The preliminary results obtained in this study can be compared with the available experimental and MD results from similar models reported in the literature (Griebel and Hamaekers, 2004;Liu and Chen, 2003). In most of the studies performed in literatures, CNTs are considered as homogeneous and isotropic materials and are represented by continuum beam, shell, and 3D solid elements (Chen and Liu, 2004;Govindjee and Sackman, 1999;Liu and Chen, 2003;Qian et al, 2003;Sohlberg et al, 1999).…”

Section: Developing Fem Models For Cnt-reinforced Rvesmentioning

confidence: 86%

“…In the following, each of the methods will be explained briefly, and afterwards, at first some 3D simple models the same as what were developed by Griebel and Hamaekers (2004) for using molecular dynamics approach have also been developed. The FEM models developed here are to demonstrate and prove that the continuum mechanics framework can be a substantial substitute for calculating the overall responses of nano-composites.…”

Section: Computational Methods For Assessing Cnt-reinforced Compositesmentioning

confidence: 99%

“…The geometrical and material parameters for creating and analyzing these RVEs are stated in Table 8.1 (Gade, 2005). In almost all the RVEs generated by other researchers (Griebel and Hamaekers, 2004;Liu et al, 2005;Liu and Chen, 2007;Odegard et al, 2003) in the field of CNT/polymer nano-composites the long CNTs have been inserted in a matrix from one end to the other end in the longitudinal direction. But here for the first time, curved CNTs are studied to observe how their curvatures affect the overall performance of a composite.…”

Section: Investigating Rves With One Cntmentioning

confidence: 99%

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Microstructure-Based Computational Modeling of Mechanical Behavior of Polymer Micro/Nano Composites

Tehrani¹

2013

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The public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing the collection of information. Lightweight advanced materials are critical in the manufacturing of many Army vehicles. Recently, numerical tools have been utilized to customize experiments to achieve optimized behavior of micro/nano polymer composites (MNPCs). Most numerical studies are based on characterizing the MNPCs through simple microstructures, as circular particles or straight fibers embedded in a specific polymer matrix. Although these geometries are effective in virtually modeling some types of composite material behavior, they fail to address some critical key Names of Under Graduate students supportedPERCENT_SUPPORTED NAME FTE Equivalent:Total Number:The number of undergraduates funded by this agreement who graduated during this period with a degree in science, mathematics, engineering, or technology fields:The number of undergraduates funded by your agreement who graduated during this period and will continue to pursue a graduate or Ph.D. degree in science, mathematics, engineering, or technology fields:Number of graduating undergraduates who achieved a 3.5 GPA to 4.0 (4.0 max scale): Number of graduating undergraduates funded by a DoD funded Center of Excellence grant for Education, Research and Engineering:The number of undergraduates funded by your agreement who graduated during this period and intend to work for the Department of DefenseThe number of undergraduates funded by your agreement who graduated during this period and will receive scholarships or fellowships for further studies in science, mathematics, engineering or technology fields: Student Metrics This section only applies to graduating undergraduates supported by this agreement in this reporting periodThe number of undergraduates funded by this agreement who graduated during this period: 0.00 ...... Names of Personnel receiving masters degrees Inventions (DD882) Scientific ProgressBecause the mechanical responses of polymers and many types of polymer composites are in the large deformation range, the Eulerian or Lagrangian concept is required for measuring the stress and strain. On the other hand, developing a large deformation based constitutive model requires a number of considerations, and should be performed from a thermodynamics point of view to study the motion of each component of the material. Even though such approach is precise and physically sound, it is limited to just one type of material. Furthermore, polymers show high dependency to the rate and time of the applied load; hence, employing viscoelastic, viscoplastic and viscodamage models is necessary. To address these issues, a consistent framework is developed to generalize elastic/viscoelastic and plastic/viscoplastic models from small strain to the large deformation range. The developed continuum based app...

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“…The calculations were performed using ATK-force field code (Atomistix Toolkit, 2017;Griebel et al, 2007;Griebel and Hamaekers 2004), together with the EAMFS potential (Jess and Brian, 2000;Sheng et al, 2011;Daw and Baskes, 1984) as implemented in the Virtual Nano Lab 2017.2 (Atomistix Toolkit, 2017). Usually, in classical MD simulations, particles are moved by using forces extracted from semi-empirical interatomic potentials (Noel and Alain, 2013).…”

Section: Methodsmentioning

confidence: 99%

Temperature dependence of Self-diffusion coefficient (SDC) of liquid aluminum using Embedded Atom Method-Finnis-Sinclair (EAMFS) potential

Nenuwe¹,

Osafile²

2018

Journal of Applied Sciences and Environmental Management

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Atomistix tool kit force field calculations have been done, using the embedded atom method-FinnisSinclair potential as implemented in Virtual Nano Lab-Atomistix Tool Kit (VNL-ATK) to study the temperature dependence of self-diffusion coefficient of liquid aluminum. Also, we calculated the shear viscosity from the SutherlandEinstein relation, and reports that, the calculated SDC and viscosity are sensitive to temperature. Results obtained at 980, 1020 and 1060K for SDC underestimated available experimental results, while the calculated results for viscosity at 1000 and 1200K overestimated experimental data available in the literature. The underestimation might be due to the shortrange order in liquid Al. Keywords: self-diffusion, viscosity, aluminum, temperature.The thermophysical property of self-diffusion plays a significant role in metallurgical processes and solidification. Therefore, the knowledge of accurate self-diffusion coefficient is thus crucial for atomistic simulation methods and refining casting techniques for the synthesis of new materials (Kurz and Fisher, 1986;Sandro and Zach, 2017). Experimentally, the results for diffusion coefficients in liquid metals usually show deviations up to 100% (Banish and Lyle, 1999). According to Meyer (2010), SDCs are normally overestimated in the range of 10% -100% and also their temperature dependence deviates from the actual value without convection. It is also well known in the literature that the use of different potential functions gives slightly varying results for the self-diffusion coefficient, and the data for liquid metals are scarce and contains large errors (Merher, 2007;Ju et al., 2013). However, Ju et al., (2013), in their work, did a study of self-diffusion coefficients for liquid metals (Cu and Al) by using the embedded atom method (EAM) potential function. The results of self-diffusion coefficient for liquid copper and aluminum show inverse square relationship between the natural logarithm of self-diffusion coefficients and temperature and that diffusion coefficient increases with temperature. Their results for Cu and Al are in close agreement with results simulated by MKBA1 that are close to experimental values (Kargl et al., 2013). Also, Cherne and Deymier (2001), studied the shear viscosity and SDC of liquid aluminum (Al) by using the Equilibrium Molecular Dynamics (MD) and Non-Equilibrium Molecular Dynamics with the EAM potential function. Their results agree with the Sutherland-Einstein model, but the temperature dependence disagrees with the universal scaling law (Dzugutov, 1996). In a recent experimental work by Kargl et al., (2013), they did a measurement of selfdiffusion coefficient of liquid Al by the incoherent Quasielastic Neutron Scattering (QNS) at different temperatures and found that the aluminum SDCs also increased with temperature and follow the Arrhenius law with activation energy of 280±70 meV. Noel and Alain (2013), in their work, did a study of dynamic properties of liquid aluminum using DFT within LDA and GGA appr...

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Molecular dynamics simulations of the elastic moduli of polymer–carbon nanotube composites

Cited by 332 publications

References 59 publications

Prediction of Mechanical Properties of Polymers with Various Force Fields

Prediction of Mechanical Properties of Polymers with Various Force Fields

Microstructure-Based Computational Modeling of Mechanical Behavior of Polymer Micro/Nano Composites

Temperature dependence of Self-diffusion coefficient (SDC) of liquid aluminum using Embedded Atom Method-Finnis-Sinclair (EAMFS) potential

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