حسگر انتخابی بر پایه چارچوب‌های آلی کووالانسی پلی‌آمید برای جذب و شناسایی گازهای سرطان‌زا در فاز آبی با کمک شبیه‌سازی مولکولی
الموضوعات : Applications of Nanostructures
افسانه قهاری
1
,
حیدر رئیسی
2
,
احمد حاجی زاده
3
1 - گروه شیمی، دانشکده علوم پایه، پردیس علوم، دانشگاه بیرجند، بیرجند، ایران.
2 - گروه شیمی، دانشکده علوم پایه، پردیس علوم، دانشگاه بیرجند، بیرجند، ایران.
3 - گروه شیمی، دانشکده علوم پایه، پردیس علوم، دانشگاه بیرجند، بیرجند، ایران.
الکلمات المفتاحية: آلاینده‌های گازی سمی, نیتروژن دی‌اکسید(NO₂), نیتروژن تری‌فلورید(NF₃), هیدرازین(N₂H₄), شبیه‌سازی دینامیک مولکولی(MD).,
ملخص المقالة :
انتشار آلاینده‌های گازی سمی مانند نیتروژن دی‌اکسید(NO₂)، نیتروژن تری فلورید(NF₃) و هیدرازین(N₂H₄) به محیط زیست، به‌ویژه منابع آبی، از چالش‌های زیست‌محیطی جدی و رو به گسترش به‌شمار می‌رود. در این مطالعه، از چارچوب‌های آلی کووالانسی(COFs) به‌عنوان جاذب‌های هوشمند با قابلیت تنظیم ساختاری و خواص لومینسانس ذاتی، برای شناسایی، جذب و حذف این سه آلاینده گازی از فاز آبی استفاده شده است. با طراحی هدفمند پیوندهای ایمنی و بهره‌گیری از شبیه‌سازی دینامیک مولکولی(MD)، نحوه‌ی برهم‌کنش گازهای مورد نظر با دیواره‌های منافذ COFs مورد بررسی و تحلیل قرار گرفت. نتایج شبیه‌سازی‌ها نشان داد که انرژی‌های برهم‌کنش میان COFs و آلاینده‌ها به‌ترتیب برای NF₃، N₂H₄ و NO₂ برابر با 479/51-، 57/10- و 10/79 کیلوژول بر مول است، که نشان‌دهنده‌ی تعامل قوی‌تر COFs با مولکول NF₃ می‌باشد. این یافته‌ها نقش کلیدی طراحی ساختار COFsها را در بهینه‌سازی عملکرد آن‌ها برای جذب انتخابی و حسگری گازهای سمی تأیید می‌کند. در نهایت، این چارچوب‌ها می‌توانند به‌عنوان گزینه‌ای نویدبخش در توسعه‌ی فناوری‌های پاک‌سازی و پایش محیط زیست مطرح شوند.
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