حسگر انتخابی بر پایه چارچوب‌های آلی کووالانسی پلی‌آمید برای جذب و شناسایی گازهای سرطان‌زا در فاز آبی با کمک شبیه‌سازی مولکولی
محورهای موضوعی : کاربرد نانوساختارها
افسانه قهاری
1
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حیدر رئیسی
2
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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.
کلید واژه: آلاینده‌های گازی سمی, نیتروژن دی‌اکسید(NO₂), نیتروژن تری‌فلورید(NF₃), هیدرازین(N₂H₄), شبیه‌سازی دینامیک مولکولی(MD).,
چکیده مقاله :
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.
The emission of toxic gaseous pollutants such as nitrogen dioxide(NO₂), nitrogen trifluoride(NF₃), and hydrazine(N₂H₄) into the environment, particularly into water resources represents a serious and growing environmental challenge. In this study, covalent organic frameworks(COFs) were employed as intelligent adsorbents with tunable structures and inherent luminescent properties for the detection, adsorption, and removal of these three gaseous pollutants from the aqueous phase. By purposefully designing imine linkages and utilizing molecular dynamics(MD) simulations, the interactions of the target gases with the pore walls of the COFs were investigated and analyzed. The simulation results revealed that the interaction energies between the COFs and the pollutants for NF₃, N₂H₄, and NO₂ were −479.51, −57.10, and −10.79 kJ/mol, respectively, indicating a stronger interaction of COFs with NF₃ molecules. These findings confirm the crucial role of COF structural design in optimizing their performance for selective adsorption and sensing of toxic gases. Ultimately, these frameworks could serve as promising candidates for the development of environmental purification and monitoring technologies.
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