عوامل مؤثر بر ترابرد آب در اتصالات نانولوله‌های کربنی

نوع مقاله : مقاله پژوهشی

نویسندگان

1 گروه فیزیک، دانشگاه بیرجند، بیرجند، ایران

2 دانشگاه بیرجند

3 گروه فیزیک، دانشکده علوم پایه، دانشگاه بیرجند، بیرجند، ایران

چکیده

پژوهش­ های اخیر نشان می ­دهند که ترابرد آب در نانولوله­ های کربنی بسیار سریع است. یکی از مهمترین دلایل برای این پدیده، هموار بودن نمودار انرژی برهم­کنش آب با دیواره­ی نانولوله­ ی کربنی است. نانولوله ­های کربنی در عمل ممکن است کامل هموار نباشند. این ویژگی می­ تواند به دلیل بروز نواقص ساختاری در هنگام ساخت و یا به صورت عمدی برای تهیه نانوکانال­هایی با کاربردهای خاص ایجاد شود. در این پژوهش، ما با استفاده از شبیه­ سازی دینامیک مولکولی به بررسی سیستماتیک اثر زبری و میزان ترشوندگی دیواره بر ترابرد آب در نانولوله­ های کربنی ناهموار پرداختیم. در مدل ما نانولوله­ ی کربنی آرمچیر (10و10) به عنوان مرجع انتخاب شده و به نانولوله ­هایی با قطر بزرگتر ولی با طول یکسان متصل می ­شود و این الگو به تناوب و به دفعات دلخواه تکرار می ­شود. افزون بر اثر زبری دیواره، میزان ترشوندگی نانولوله نیز عامل مهمی است که با تغییر پارامتر برهم­کنش شاره-دیواره قابل تنظیم است. نتایج ما نشان می­دهد که ضریب اصطکاک شاره-دیواره در نانولوله­ های ناهموار نسبت به نانولوله­ های هموار افزایش می­ یابد و همچنین، با افزایش زبری در نانولوله ­ها (افزایش دامنه یا کاهش طول­موج) ضریب اصطکاک نیز روندی افزایشی را نشان می­ دهد، در حالی که طول لغزش کاهش پیدا می ­کند. افزون­بر این، مشاهده کردیم که با کاهش پارامترهای برهم­کنشی و در نتیجه آب­گریز شدن نانولوله­ها ضریب اصطکاک شاره-دیواره در مقایسه با حالت آب­دوست کاهش می­یابد. سرانجام، از بررسی اطلاعات بدست آمده از شبیه­ سازی­های انجام شده، بینش مفیدی از ساختار تعادلی آب و وابستگی کمیت­هایی چون ضریب اصطکاک شاره- دیواره، گرانروی آب و بالاخره طول لغزش، به میزان ترشوندگی و زبری نانولوله کربنی بدست آورده­ایم. ضمن آن که بررسی نتایج مربوط به مرحله نخست، یعنی پر شدن نانولوله، به دانش قبلی ما در زمینه اثر مویینگی در نانولوله­ های ناهموار عمق بیشتری می­ بخشد.

کلیدواژه‌ها

عنوان مقاله [English]

Effective factors on water transport through connections of carbon nanotubes

نویسندگان [English]

  • nasrin torabi 1
  • Fatemeh Ebrahimi 2
  • gholamreza maktabdaran 3
1 Department of Physics, Faculty of Science, Birjand University, Birjand
2 University of Birjand
3 Department of Physics, Faculty of Science, Birjand University, Birjand. Iran
چکیده [English]

Abstract: Recent studies have demonstrated the ultrafast water flow through smooth carbon nanotubes. Several reasons have been suggested for this phenomena, one of the most important of which is the smoothening of the potential energy landscape felt by water molecules. In practice, carbon nanotubes may not have a perfectly simple smooth geometry. This feature can be cuased by any kind of defects during practical construction or deliberately created to provide nanochannels with specific applications. Molecular dynamics simulation method has been employed to study the effect of wall roughness and the rate of wettability of nanochannel’s wall on the transport of water in carbon nanotubes. We start with a (10,10) carbon nanotube (CNT) as our reference channel and generate nano-junctions by attaching other CNTs with larger radius but same length to it. This pattern is repeated alternately and as many as time desired. In adittion to the effect of wall roughness, another effective parameter is the wettability of nanochannel’s wall that can be adjusted by varying the interaction strength between tube wall and water molecules. Our results show that the fluid-wall friction coefficient increases compared to smooth nanotubes and also friction coefficient increases with increasing roughness in nanotubes (increasing the amplitude or decreasing the wavelength of roughness), while the slip legth decreases. In addition, we observed that by reducing the interaction parameters the friction coefficient decreases compared to the hydrophilic case. Finally, from the analysis of our simulations we obtain a useful insight into the equilibrium structure of water and the dependance of quantities such as friction coefficient, viscosity and slip length on wettability and roughness of carbon nanotubes. While the results of first stage, i.e the filling of nanotube with water, aid in improving our previous knowledge about the capillary effect in rough carbon nanotubes.

کلیدواژه‌ها [English]

  • Carbon nanotube
  • Molecular dynamic simulation
  • Roughness
  • Viscosity
  • Friction coefficient

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نانومقیاس
دوره 9، شماره 1 - شماره پیاپی 1
اردیبهشت 1401
صفحه 190-203

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سابقه مقاله

  • تاریخ دریافت: 30 شهریور 1400
  • تاریخ بازنگری: 07 آذر 1400
  • تاریخ پذیرش: 13 دی 1400
  • تاریخ اولین انتشار: 01 اردیبهشت 1401

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