بررسی برهمکنش نانو لوله کربنی با ماده انفجاری تتریل با استفاده از نظریه تابعی چگالی

نویسندگان

1 باشگاه پژوهشگران جوان و نخبگان، دانشگاه آزاد اسلامی واحد یادگار امام خمینی ره شهر ری، تهران، ایران

2 گروه شیمی،دانشکده علوم پایه،دانشگاه آزاداسلامی واحد یادگارامام خمینی(ره)شهرری،تهران،ایران

چکیده

در این تحقیق، برهمکنش نانو لوله کربنی تک دیواره با تتریل با استفاده از روش نظریه تابعی چگالی مورد مطالعه قرار گرفت. در این راستا، ابتدا ساختار ترکیبات مورد مطالعه، مورد بهینه سازی هندسی قرار گرفتند. سپس، محاسبات IR، اوربیتال های پیوندی طبیعی NBO و اوربیتال های مولکولی FMO بر روی آنها انجام شد. نتایج به دست آمده از جمله پارامترهای ترمودینامیکی محاسبه شده مانند تغییرات انرژی آزاد گیبس ΔGad، تغییرات آنتالپی ΔHad و ثابت تعادل ترمودینامیکی Kth نشان دادند که جذب سطحی تتریل بر روی سطح نانو لوله کربنی تک دیواره گرما زا، خودبخودی و برگشت ناپذیر می‌باشد. تاثیر دما نیز بر روی فرآیند جذب سطحی تتریل بررسی شد و نتایج حاکی از آن بود که با کاهش دما راندمان فرآیند جذب سطحی بیشتر می‌شود. مقادیر ظرفیت گرمایی ویژه، نشان دادند که پس از برهمکنش تتریل با نانو لوله کربنی میزان حساسیت آن نسبت به گرما به طور قابل ملاحظه ای کاهش می‌یابد. نتایج محاسبات آنالیز اوربیتال های مولکولی هم بیانگر آن بود که از نانو لوله کربنی می‌توان در ساخت سنسورهای الکتروشیمیایی جدید برای اندازه گیری تتریل استفاده نمود زیرا مقدار گاف انرژی بعد از جذب شدن تتریل بر روی سطح نانو لوله کربنی افزایش محسوسی یافته است که از این کاهش رسانایی الکتریکی می توان به عنوان سیگنال جهت شناسایی الکتروشیمیایی تتریل استفاده نمود.

کلیدواژه‌ها


عنوان مقاله [English]

Investigating the Interaction Tetryl Explosive with Carbon Nano tube by Density Functional Theory

نویسندگان [English]

  • MohammadReza Jalali Sarvestani 1
  • Roya Ahmadi 2
1 Young Researchers and Elite Club,Yadegar-e-Imam Khomeini (RAH) Shahr-e-Rey Branch,Islamic Azad University,Tehran,Iran
2 Department of Chemistry,Yadegar-e-Imam Khomeini(RAH) Shahre-rey Branch,IslamicAzad University,Tehran,Iran
چکیده [English]

In this study, Tetryl interaction with single walled carbon nanotube was evaluated by density functional theory. For this purpose, the structures of the investigated compounds were optimized geometrically. Then, IR, frontier molecular orbital FMO and Natural bond orbital NBO computations were performed on them. The obtained results such as thermodynamic parameters like adsorption enthalpy changes ΔHad, Gibbs free energy variations ΔGad, thermodynamic equilibrium constant Kth revealed that tetryl interaction with carbon nanotube is exothermic, spontaneous and non-equilibrium. The effect of temperature on the adsorption process was also checked out and the results indicated the efficiency of adsorption process has increased by decreasing the temperature. The values of specific heat capacity CV substantiated that the heat sensitivity of tetryl has declined after its interaction with carbon nanotube. The results of frontier molecular orbital parameters showed the applicability of carbon nanotube for construction of new electrochemical sensors for detection of tetryl because the bandgap increased sharply when tetryl was adsorbed on the surface of carbon nanotube therefore, the resulting decline in the electrical conductivity can be used as a signal for detection of tetryl.

کلیدواژه‌ها [English]

  • Adsorption
  • Tetryl
  • Carbon nanotube
  • Sensor
  • Removal of contaminants
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