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
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