بررسی خواص مکانیکی پلی وینیل پیرولیدون تقویت شده با نانولوله های کربنی تک جداره با استفاده از روش شبیه سازی دینامیک مولکولی و مدلسازی المان محدود

نوع مقاله: پژوهشی

نویسندگان

1 دانشگاه آزاد اسلامی لنگرود

2 دانشگاه صنعتی امیرکبیر

3 دانشگاه گیلان

چکیده

در این مقاله با استفاده از روش شبیه­سازی دینامیک مولکولی، خواص مکانیکی پلی وینیل پیرولیدون تقویت­شده با نانولوله­های کربنی تک جداره مورد بررسی قرار می­گیرد. اثر قطر و کایرالیتی نانولوله بر مدول الاستیک نانوکامپوزیت تقویت شده با نانولوله­های کربنی مطالعه می­شود. نشان داده می­شود که پلیمرهای تقویت شده با نانولوله­های زیگزاگ از نانولوله­های آرمچیر، دارای مدول یانگ طولی بزرگتری هستند. به عنوان نمونه، استفاده از نانولوله­های (5و5) و (0و9) که دارای قطرهای تقریباً برابر هستند، برای تقویت ماتریس پلیمری با درصدحجمی 10% به ترتیب منجر به مدولهای 43/78 و 55/81 گیگاپاسکال برای نانوکامپوزیت حاصل خواهد شد. به علاوه، افزایش قطر بر مدول یانگ طولی، تأثیر معکوس خواهد داشت. در نهایت با توجه به عدم توانایی مدلهای المان محدود موجود در بررسی خواص مکانیکی پلیمرهای متشکل از اتم­هایی به غیر از کربن، یک مدل المان محدود بر پایه­ی شبیه­سازی دینامیک مولکولی ارائه می­شود. نتایج به دست­آمده با استفاده از این مدل، با دقت قابل قبولی به نتایج شبیه­سازی دینامیک مولکولی نزدیک است. به علاوه، ضریب همبستگی قطر و مدول یانگ حاصل از روش دینامیک مولکولی برابر با 8375/0- و ضریب همبستگی قطر و مدول یانگ حاصل از روش المان محدود، 8781/0- به دست می­آید.

کلیدواژه‌ها


عنوان مقاله [English]

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

نویسندگان [English]

  • Saeed Rouhi 1
  • Yunes Alizadeh 2
  • Reza Ansari 3
1 university
2 university
3 university
چکیده [English]

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

کلیدواژه‌ها [English]

  • Nanocomposites
  • Polyvinyl pyrrolidone
  • Single-walled carbon nanotubes
  • Molecular dynamics simulations
  • finite element method
  • Mechanical properties

[1] P.M. Ajayan, L.S. Schadler, C. Giannaris, A. Rubio, "Single-walled carbon nanotube–polymer composites: strength and weakness", Advanced Materials, Vol. 12, No. 10, 2000, pp. 750-753.
[2] X. Gong, J. Liu, S. Baskaran, R.D. Voise, J.S. Young, "Surfactant-assisted processing of carbon nanotube/polymer composites", Chemistry of Materials, Vol. 12, No. 4, 2000, pp. 1049-1052.
[3] R. Haggenmueller, H. H. Gommans, A.G. Rinzler, J.E. Fischer, K.I. Winey, "Aligned single-wall carbon nanotubes in composites by melt processing methods", Chemical Physics Letters, Vol. 330, No. 3-4, 2000, pp. 219-225.
[4] D. Qian, E.C. Dickey, R. Andrews, T. Rantell, "Load transfer and deformation mechanisms in carbon nanotube-polystyrene composites", Applied Physics Letters, Vol. 76, 2000, pp. 2868-2870.
[5] M.S. Shaffer, A.H. Windle, "Fabrication and characterization of carbon nanotube/poly (vinyl alcohol) composites", Advanced Materials, Vol. 11, No. 11, 1999, pp. 937-941.
[6] S.J.V. Frankland, V.M. Harik, G.M. Odegard, D.W. Brenner, T.S. Gates, "The stress–strain behavior of polymer–nanotube composites from molecular dynamics simulation", Composites Science andTechnology, Vol. 63, No. 11, 2003, pp. 1655-1661.
[7] Y. Han, J. Elliott, "Molecular dynamics simulations of the elastic properties of polymer/carbon nanotube composites", Computational Materials Science, Vol. 39, No. 2, 2007, pp. 315-323.
[8] R. Zhu, E. Pan, A.K. Roy, "Molecular dynamics study of the stress–strain behavior of carbon-nanotube reinforced Epon 862 composites", Materials Science and Engineering: A, Vol. 447, No. 1-2, 2007, pp. 51-57.
[9] V.V. Mokashi, D. Qian, Y. Liu, "A study on the tensile response and fracture in carbon nanotube-based composites using molecular mechanics", Composites science and technology, Vol. 67, No. 3-4, 2007, pp. 530-540.
[10] J.L. Tsai, S.H. Tzeng, Y.T. Chiu, "Characterizing elastic properties of carbon nanotubes/polyimide nanocomposites using multi-scale simulation", Composites Part B: Engineering, Vol. 41, No. 1, 2010, pp. 106-115.
[11] S. Yang, S. Yu, W. Kyoung, D.S. Han, M. Cho, "Multiscale modeling of size-dependent elastic properties of carbon nanotube/polymer nanocomposites with interfacial imperfections", Polymer, Vol. 53, No. 2, 2012, pp. 623-633.
[12] S. Yang, S. Yu, J. Ryu, J.M. Cho, W. Kyoung, D.S. Han, M. Cho, "Nonlinear multiscale modeling approach to characterize elastoplastic behavior of CNT/polymer nanocomposites considering the interphase and interfacial imperfection", International Journal of Plasticity, Vol.41, 2013, pp. 124–146.
[13] S. Yang, S. Yu, M. Cho, "Influence of Thrower-Stone-Wales defects on the interfacial properties of carbon nanotube/polypropylene composites by a molecular dynamics approach", Carbon, Vol.55, 2013, pp. 133– 143.
[14] M. Bohlén, K. Bolton, "Molecular dynamics studies of the influence of single wall carbon nanotubes on the mechanical properties of Poly (vinylidene fluoride)", Computational Materials Science, Vol. 68, 2013, pp. 73-80.
[15] C. Li, T.W. Chou, "Multiscale modeling of compressive behavior of carbon nanotube/polymer composites", Composites science and technology, Vol. 66, No. 14, 2006, pp. 2409-2414.
[16] S.K. Georgantzinos, G.I. Giannopoulos, N.K. Anifantis, "Investigation of stress–strain behavior of single walled carbon nanotube/rubber composites by a multi-scale finite element method", Theoretical and Applied Fracture Mechanics, Vol. 52, No. 3, 2009, pp. 158-164.
[17] G.I. Giannopoulos, S.K. Georgantzinos, N.K. Anifantis, "A semi-continuum finite element approach to evaluate the Young’s modulus of single-walled carbon nanotube reinforced composites", Composites Part B: Engineering, Vol. 41, No. 8, 2010, pp. 594-601.
[18] M.M. Shokrieh, R. Rafiee, "On the tensile behavior of an embedded carbon nanotube in polymer matrix with non-bonded interphase region", Composite Structures, Vol. 92, No. 3, 2010, pp. 647-652.
[19] M.M. Shokrieh, R. Rafiee, "Investigation of nanotube length effect on the reinforcement efficiency in carbon nanotube based composites", Composite Structures, Vol. 92, No. 10, 2010, pp. 2415-2420.
[20] J.M. Wernik, S.A. Meguid, "Coupling atomistics and continuum in solids: status, prospects, and challenges", International Journal of Mechanics and Materials in Design, Vol. 5, 2009, pp. 79-110.
[21] J.M. Wernik, S.A. Meguid, "Multiscale modeling of the nonlinear response of nano-reinforced polymers", ActaMechanica, Vol. 217, No. 1-2, 2011, pp. 1-16.
[22] S.A. Meguid, J.M. Wernik, Z.Q. Cheng, "Atomistic-based continuum representation of the effective properties of nano-reinforced epoxies", International Journal of Solids and Structures, Vol. 47, No. 13, 2010, pp. 1723-1736.
[23] J.M. Wernik, B.J. Cornwell-Mott, S.A. Meguid, "Determination of the interfacial properties of carbon nanotube reinforced polymer composites using atomistic-based continuum model", International Journal of Solids and Structures, Vol. 49, No. 13, 2012, pp. 1852-1863.
[24] M. Valero, B. Esteban, R. Peläez, and L.J. Rodrïguez, "Naproxen: hydroxypropyl-β-cyclodextrin: polyvinylpyrrolidone ternary complex formation", Journal of Inclusion Phenomena and Macrocyclic Chemistry, Vol. 48, No. 3-4, 2004, pp. 157-163.
[25] R. Ansari, S. Rouhi, "Atomistic finite element model for axial buckling of single-walled carbon nanotubes", Physica E: Low-dimensional Systems and Nanostructures, Vol. 43, No. 1, 2010, pp. 58-69.
[26] M.P. Allen, D.J. Tildesley, "Computer simulation of liquids" Oxford university press, 1989.
[27] ANSYS Inc. Theory manual. SAS IP Inc.