On the mechanical properties of polyvinyl pyrrolidone reinforced by single-walled carbon nanotubes using molecular dynamics simulations and finite element modeling

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Rouhi Saeed; Alizadeh Yunes; ANSARI REZA

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Journal: Modeling in Engineering Year:2018 | Volume:16 | Issue:52 Page(s): 373-381

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Title

On the mechanical properties of polyvinyl pyrrolidone reinforced by single-walled carbon nanotubes using molecular dynamics simulations and finite element modeling

Author(s)

Rouhi Saeed | Alizadeh Yunes | ANSARI REZA | Issue Writer Certificate

Keywords

NanocompositesQ1

Polyvinyl pyrrolidoneQ1

SingleQ1

walled carbon nanotubesQ1

Molecular dynamics simulationsQ2

Finite element methodQ1

Mechanical PropertiesQ1

Abstract

Molecular dynamics simulations are used to study the Mechanical Properties of Single-walled carbon nanotube reinforced Polyvinyl pyrrolidone matrix. The effects of nanotube diameter and chirality on the elastic moduli of carbon nanotube reinforced Nanocomposites are studied. It is shown that zigzag nanotube reinforced polymers have higher longitudinal elastic modulus than their armchair counterparts. For example, embedding (5, 5) and (9, 0) SWCNTs whose diameters are close to eachother in polymer matrix lead to the elastic modulus of 78. 43 and 81. 55 GPa, respectively. Besides, increasing diameter results in decreasing longitudinal Young? s modulus. Because of disability of the existing finite element approaches to study the behavior of polymers containing atom types other than carbon, based on Molecular dynamics simulations, a Finite element method is proposed. The results of the proposed method are in good agreement with the results of Molecular dynamics simulations. The correlation coefficient of diameter and Young's modulus obtained from Molecular dynamics simulations is equal to-0. 8375. Moreover, the correlation coefficient of diameter and Young's modulus computed by Finite element method is obtained as-0. 8781.

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APA: Copy

Rouhi, Saeed, Alizadeh, Yunes, & ANSARI, REZA. (2018). On the mechanical properties of polyvinyl pyrrolidone reinforced by single-walled carbon nanotubes using molecular dynamics simulations and finite element modeling. JOURNAL OF MODELING IN ENGINEERING, 16(52 ), 373-381. SID. https://sid.ir/paper/361691/en

Vancouver: Copy

Rouhi Saeed, Alizadeh Yunes, ANSARI REZA. On the mechanical properties of polyvinyl pyrrolidone reinforced by single-walled carbon nanotubes using molecular dynamics simulations and finite element modeling. JOURNAL OF MODELING IN ENGINEERING[Internet]. 2018;16(52 ):373-381. Available from: https://sid.ir/paper/361691/en

IEEE: Copy

Saeed Rouhi, Yunes Alizadeh, and REZA ANSARI, “On the mechanical properties of polyvinyl pyrrolidone reinforced by single-walled carbon nanotubes using molecular dynamics simulations and finite element modeling,” JOURNAL OF MODELING IN ENGINEERING, vol. 16, no. 52 , pp. 373–381, 2018, [Online]. Available: https://sid.ir/paper/361691/en

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