دنیای نانو

دنیای نانو

بررسی محاسباتی جذب سطحی داروی پیریمیدون بر روی سطح نانوقفس (Al12P12)

نوع مقاله : مقاله پژوهشی

نویسندگان
1 باشگاه پژوهشگران جوان و نخبگان، دانشگاه آزاد اسلامی واحد یادگار امام خمینی(ره) شهر ری، تهران
2 گروه شیمی ، واحد صفادشت، دانشگاه آزاد اسلامی ، تهران ، ایران
چکیده
در این تحقیق، عملکرد نانو قفس آلومینیم فسفید (Al12P12) به عنوان جاذب و حسگر برای حذف و شناسایی دارویی پیریمیدون با استفاده از نظریه تابعیت چگالی مورد ارزیابی قرار گرفت. مقادیر منفی انرژی جذب سطحی نشان داد که برهمکنش دارو و نانوجاذب از لحاظ تجربی امکان پذیر است. مقادیر منفی تغییرات آنتالپی و تغییرات انرژی آزاد گیبس، نشان داد که فرآیند جذب گرماده و خودبخودی است. مقادیر جزئی ثابت تعادل ترمودینامیکی نشان داد که برهمکنش دارو و جاذب برگشت پذیر بوده و حالتی تعادلی دارد. اثر حلال و دما بر روی برهمکنش ها نیز مورد ارزیابی قرار گرفت و نتایج بیانگر آن بود که حضور آب به عنوان حلال تأثیر معنا داری بر روی برهمکنش ها ندارد و از طرف دیگر، فرآیند جذب در دماهای پایین تر انجام پذیر تر می‌باشد. از سوی دیگر، تغییرات شدید گاف انرژی نانو ساختار نانوساختار از 378/3 الکترون ولت به 955/9 الکترون ولت نشان دهنده آن بود که رسانایی الکتریکی در حین فرآیند جذب کاهش زیادی داشته و از این نانوقفس می توان به عنوان یک حسگر برای شناسایی داروی پیریمیدون استفاده نمود.
کلیدواژه‌ها
موضوعات

عنوان مقاله English

A Computational Study on Primidone Adsorption on the Surface of Al12P12 Nanocage

نویسندگان English

Mohammad Reza Jalali Sarvestani 1
simin arabi 2
1 Young Researchers and Elite Club, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
2 Department of Chemistry, Safadasht Branch, Islamic Azad University, Tehran, Iran
چکیده English

In this research, the performance of aluminum phosphide (Al12P12) nanocage as adsorbent and sensor for removal and detection of primidone was evaluated using density functional theory. Negative adsorption energy values showed that the interaction between drug and nanoabsorbent is empirically possible. The negative values of enthalpy changes and Gibbs free energy changes showed that the process of adsorption is exothermic and spontaneous. Partial values of thermodynamic equilibrium constant showed that drug-adsorbent interaction is reversible and has a balanced state. The effect of solvent and temperature on the interactions was also evaluated and the results showed that the presence of water as solvent has no significant effect on interactions and on the other hand, the adsorption process is more effective at lower temperatures. On the other hand, the drastic changes in nanostructure band gap from 3.378 eV to 9.955 eV showed that the electrical conductivity during the adsorption process has been reduced and this nanocage can be used as a sensitive electrochemical sensor to detect primidone.

کلیدواژه‌ها English

Primidone
Aluminium phosphide nanocage
Density functional theory
Adsorption
Sensor
Removal of Contaminants
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دوره 20، شماره 75
تابستان 1403
صفحه 1-12

  • تاریخ دریافت 19 اسفند 1402
  • تاریخ بازنگری 04 اسفند 1402
  • تاریخ پذیرش 03 اردیبهشت 1403