مهندسی شیمی ایران

مهندسی شیمی ایران

ارزیابی تئوری جذب فولیک‌اسید برروی نانولولۀ آلومینیوم- نیترید

نوع مقاله : مقاله پژوهشی

نویسندگان
1 دانشجوی کارشناسی ارشد مهندسی شیمی، گروه مهندسی شیمی، واحد علوم و تحقیقات، دانشگاه آزاد اسلامی، تهران، ایران
2 استادیار مهندسی شیمی، گروه مهندسی شیمی، واحد تهران مرکزی، دانشگاه آزاد اسلامی، تهران، ایران
3 استادیار مهندسی شیمی، گروه مهندسی شیمی، واحد علوم و تحقیقات، دانشگاه آزاد اسلامی، تهران، ایران
چکیده
طی سالیان اخیر ساختارهایی هم‌چون نانولوله ­ها، فولرن­ ها، گرافن­ ها و غیره به‌دلیل ویژگیهای الکترونی به‌منظور کاربرد در انتقال دارو توجه بسیاری را به‌خود جلب کرده‌است. کمبود اسید کم‌خونی، تأثیرات مخربی در رشد و کاستی‌هایی در جنین برجای می‌گذارد. در این تحقیق، جذب بهینۀ اسیدفولیک در بدن انسان بااستفاده‌از روش­های محاسبات مکانیک کوانتومی تئوری تابعی چگالی و ماهیت برهم‌کنش غیرپیوندی اسید فولیک با آلومینیوم نیترید بررسی شده‌است. هم‌چنین مطالعۀ نظری ساختار نانولولۀ آلومینیوم- نیترید به‌روش تابعیت چگالی  (B3LYP)و مجموعه پایۀ 6-31G* است. پس‌از بهینه­سازی ساختارها، انرژی اوربیتال­های واکنش‌دهنده، فرکانس­های ارتعاشی، توابع ترمودینامیکی حالت پایه، چگالی سطوح الکترونی بررسی و مطالعه شده‌است، که باتوجه‌به نتایج به‌دست‌آمده، سطح انرژی HOMO و LUMOدر بهینه‌ترین و پایدارترین حالت با بار انتقالی (eV) 16/2 انتخابی مناسب برای سنسور یا تشخیص‌دهندۀ اسید فولیک است. شکاف سطوح انرژی ساختار نانولولۀ آلومنیوم- نیترید (eV) 32/4 است، بعداز جذب مولکول فولیک‌اسید شکاف سطوح انرژی کاهش یافته‌است که فعال‌بودن ساختار را از لحاظ شیمیایی نشان  می ­دهد. درنهایت، باتوجه‌به نتایج به‌دست‌آمده، ساختار نانولولۀ آلومینیوم- نیترید حامل مناسبی برای مولکول فولیک‌اسید است.
کلیدواژه‌ها

موضوعات


عنوان مقاله English

Evaluation of the Theory of Folic Acid Adsorption on Aluminum-Nitride Nanotubes

نویسندگان English

S. Bandari 1
H. Sakhaeinia 2
F. Pajoum Shariati 3
1 M. Sc. Student in Chemical Engineering, Department of Chemical Engineering, Science and Research Unit, Islamic Azad University, Tehran, Iran
2 Assistant Professor of Chemical Engineering, Department of Chemical Engineering, Central Tehran Branch, Islamic Azad University, Tehran, Iran
3 Assistant Professor of Chemical Engineering, Department of Chemical Engineering, Science and Research Unit, Islamic Azad University, Tehran, Iran
چکیده English

In recent years, structures such as nanotubes, fullerenes, graphenes, etc., have attracted attention due to their electronic properties, which means that they can be used in drug delivery. Folic acid anemia has harmful effects on growth and defects in the fetus. In this research, the optimal absorption of folic acid in the human body has been investigated using the methods of quantum mechanical calculations, density functional theory and the nature of the non-bonded interaction of folic acid with the nitride tube. It is also a study of the theory of the structure of tube-nitride nanotubes using the density subordination method (B3LYP) and the
6-31G* basis set. After optimizing the structures, the energy of reacting orbitals, vibrational frequencies, ground state thermodynamic functions, density of electron levels have been investigated and studied. According to the obtained results, the energy level of HOMO and LUMO in the most optimal and stable state with transfer charge (eV) of 2.16 is a suitable choice for folic acid sensor or detector. The energy level gap of aluminum-nitride nanotube structure is 4.32 (eV), after the absorption of folic acid molecule, the energy level gap has decreased, which shows that the structure is chemically active. Finally, according to the obtained results, the aluminum-nitride nanotube structure is a suitable carrier for the folic acid molecule.

کلیدواژه‌ها English

Molecular Simulation
Adsorption
Nanotubes
Aluminum- Nitride
Folic Acid
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