نانومقیاس

نانومقیاس

نانولوله های کربنی عاملدار شده به عنوان جاذب های پیشرفته: شبیه سازی دینامیک مولکولی

نوع مقاله : مقاله پژوهشی

نویسنده
گروه فیزیک، واحد ارومیه، دانشگاه آزاد اسلامی، ارومیه، ایران
چکیده
یکی از خواص قابل توجه نانولوله های کربنی توانایی کنترل سریع جریان مایعات و گازها در دهانه آنها و عملکرد مناسبشان در نفوذپذیری به عنوان غشای جداسازی نسل جدید میباشد. در واقع انتقال سیالات از غشاهای نانولوله کربنی تک دیواره و چند دیواره عاملدارشده با نفوذ پذیری بالا و انتخاب پذیری مناسب در مقایسه با ساختارهای دیگر بسیار چشمگیر بوده است. در این مطالعه جذب سطحی دی اکسید کربن بر روی نانولوله های کربنی عاملدار شده با گروههای عاملی کربوکسیل(-COOH) و zwitterion و برخی از خواص گرمایی آنها با استفاده از روش شبیه سازی دینامیک مولکولی مورد بررسی قرار گرفته است. پوشش سطحی، تابع توزیع شعاعی ، جابجایی مربع میانگین و برخی خواص ترمودینامیکی دیگر به دست آمده اند. اثر عاملدار کردن با استفاده از میزان جذبCO2 و امکان استفاده این نانو لوله های عاملدار شده به عنوان غشاهای جداسازی گازها در شرایط فشار و دمای خاص بررسی شده است. محاسبات نشان داده اند که جذب گاز در نانو لوله های عاملدار شده با zwitterion در مقایسه با نانو لوله های عاملدار شده با گروه COOH به طور چشمگیری کاهش می یابد. بالعکس، مانع حرکتی در مقابل عبور ونفوذ گازها به داخل نانو لوله کربنی عاملدار شده با کربوکسیل وجود ندارد. شبیه سازی دینامیک مولکولی نشان داد که تعداد بیشتری از 3 گروه zwitterion در دو سرانتهایی نانو لوله لازم است تا شارش CO2 را به طور چشمگیری کاهش دهد. نتایج این تحقیق با داده های شبیه سازی و نتایج تجربی توافق کامل داشته است. نانولوله های کربنی عاملدار شده با گروههای عاملی مذکور پتانسیل بالایی برای توسعه فناوری‌های نوین در حوزه ذخیره‌سازی هیدروژن، جداسازی گازها و مدیریت انرژی دارند.
کلیدواژه‌ها
موضوعات

عنوان مقاله English

Functionalized Carbon Nanotubes as Advanced Adsorbents: Molecular Dynamics Simulation

نویسنده English

Sholeh Alaei
Department of Physics, Ur.C., Islamic Azad University, Urmia, Iran
چکیده English

One of the notable features of carbon nanotubes (CNTs) is their ability to precisely regulate the flow of liquids and gases through their channels, as well as their excellent performance in permeability as next-generation separation membranes. In fact, the transport of fluids through single-walled carbon nanotube (SWCNT) and multi-walled carbon nanotube (MWCNT) membranes, which are functionalized for high permeability and selectivity, has proven to be significantly superior compared to alternative structures. In this study, the surface adsorption of carbon dioxide on carbon nanotubes functionalized with carboxyl (-COOH) and zwitterionic functional groups, along with some of their thermal properties have been investigated using molecular dynamics simulation. Some parameters such as surface coverage, radial distribution function, mean square displacement, and some thermodynamic properties were computed. The impact of functionalization was assessed by evaluating the CO₂ adsorption capacity and the suitability of these functionalized nanotubes as gas separation membranes under specific temperature and pressure conditions. Findings indicate that gas adsorption on zwitterion-functionalized nanotubes decreases considerably when compared to those functionalized with COOH groups. In contrast, there is no significant kinetic barrier to the passage and diffusion of gases into carboxyl-functionalized carbon nanotubes. Molecular dynamics simulations revealed that at least more than three zwitterionic groups at the ends of the nanotubes are required to significantly reduce CO₂ flow. The results of this research are in complete agreement with both simulated data and experimental findings. Functionalized carbon nanotubes exhibit significant promise for advancing technologies in hydrogen storage, gas separation processes, and energy management systems.

کلیدواژه‌ها English

Functionalized Carbon Nanotubes (CNTs)
Zwitterion
Carboxylic Acid
(COOH)
Molecular dynamics simulation
Gas Adsorption
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دوره 12، شماره 3
پاییز 1404
صفحه 318-337

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