شبیه‌سازی دینامیک مولکولی بر روی رفتار کمانش گرافن عامل‌دار شده با نایلون 6 و 6 در محیط سیال آبی

نوع مقاله : مکانیک جامدات

نویسندگان

1 نویسنده مسئول: دانشیار، دانشکده فنی و مهندسی، دانشگاه مراغه، مراغه، ایران

2 استادیار، دانشکده فناوری‌های نوین، دانشگاه محقق اردبیلی، نمین، ایران

چکیده

در این مقاله، رفتار کمانشی گرافن عامل­دار شده کووالانسی با نایلون 6 و 6 در محیط‌های خلأ و آبی با استفاده از شبیه­سازی دینامیک مولکولی مورد تحلیل و بررسی قرارگرفته است. با محاسبه نیروی کمانش بحرانی و کرنش گرافن عامل­دار، اثرات درصد وزنی، الگوهای مختلف توزیع و شکل­های اتصال بر روی این مقادیر مطالعه شده است. نشان داده می­شود که گرافن دارای کرنش و نیروی بحرانی بسیار کوچکی می­باشد. با عامل­دار کردن کووالانسی، نیروی بحرانی گرافن عامل­دار شده افزایش می­یابد که در حضور مولکول­های آب، چشمگیر­تر است. نتایج شبیه­سازی نشان می­دهد که کرنش بحرانی به‌اندازه نیروی بحرانی به حضور مولکول­های آب حساس نمی­باشد. همچنین، با افزایش درصد وزنی گروه­های عاملی، نیروی بحرانی افزایش می­یابد. در مقابل، کرنش بحرانی با عامل­دار کردن گرافن کاهش می­یابد و کرنش بحرانی گرافن عامل­دار شده با افزایش درصد وزنی کاهش می­یابد. نتایج حاصل از این مطالعه می­تواند به‌عنوان معیاری برای نانوکامپوزیت­های مبتنی بر گرافن استفاده شود.

تازه های تحقیق

  • با استفاده از نرم‌افزار لمپس، رفتار کمانشی گرافن عامل­دار کووالانسی با نایلون 6 و 6 در محیط­های خلأ و آبی شبیه‌سازی‌شده است.
  • با افزایش درصد وزنی گروه­های عاملی، نیرو و کرنش بحرانی به ترتیب افزایش و کاهش می­یابند.

کلیدواژه‌ها


عنوان مقاله [English]

A Molecular Dynamics Study on the Buckling Analysis of Functionalized Graphene with Nylon 6,6 in Aqueous Environment

نویسندگان [English]

  • Shahram Ajori 1
  • Fatemeh Sadeghi 2
1 Corrresponding author: Associate Professor, Department of Mechanical Engineering, University of Maragheh, Maragheh, Iran
2 Assistant Professor, Department of Engineering Sciences, Faculty of Advanced Technologies, University of Mohaghegh Ardabili, Namin, Iran
چکیده [English]

In this research, the buckling behavior of covalently functionalized graphene with nylon 6,6 in vacuum and aqueous environments is investigated employing the molecular dynamics (MD) simulations. The critical buckling force and strain of functionalized graphene are computed and the effects of weight percentage, different distribution patterns and attachment configurations on these values are investigated. Graphene is demonstrated to have very small critical strain and force. By covalent functionalization, the critical force of functionalized graphene increases which is more considerable in the presence of water molecules. Moreover, it is found out that critical strain is not as sensitive as critical force to the presence of water molecules. Also, by increasing the weight percentage of functional groups, the critical force increases. By contrast, the critical strain reduces by functionalization and the critical strain of functionalized graphene reduces as the weight percentage increases.  The results of this study can be used as the benchmark for the graphene-based nanocomposites.

کلیدواژه‌ها [English]

  • Graphene
  • Functionalization
  • Nylon 6
  • 6
  • Buckling
  • Molecular dynamics simulations

Smiley face

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دوره 19، شماره 4 - شماره پیاپی 74
شماره پیاپی 74، فصلنامه زمستان
دی 1402
صفحه 1-10
  • تاریخ دریافت: 25 اسفند 1401
  • تاریخ بازنگری: 04 فروردین 1402
  • تاریخ پذیرش: 17 اردیبهشت 1402
  • تاریخ انتشار: 01 شهریور 1402