Terahertz Spectra of Molecular Clusters of RDX, PETN, and TNT Calculated by Density Functional Theory

نویسندگان

  • L. Huang
  • S. G. Lambrakos
  • A. Shabaev
  • L. Massa
چکیده

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Wideband terahertz spectroscopy of explosives

Time-domain terahertz spectroscopy (TDTS) has been shown to be a promising tool in detection of explosives and explosive related compounds. To date, TDTS for many explosives has been limited to spectral regions <3 THz. With recent improvements in emitters and sensors of THz radiation, we report the THz absorption spectra over an extended frequency band from 0.5 to 6 THz for four explosives: RDX...

متن کامل

A fluorescence turn-on mechanism to detect high explosives RDX and PETN.

Detecting hidden explosive devices in war zones and transportation hubs is a pressing concern. Current efforts have focused on sensing three commonly used powerful explosives: 2,4,6-trinitrotoluene (TNT), 1,3,5-trinitro-1,3,5-triazinane (RDX) and pentaerythritol tetranitrate (PETN) (Chart 1). The need for ultratrace detection of these low-volatility compounds has resulted in an intense interest...

متن کامل

Calculation of Thermodynamic Parameters of [2.4.6] Three Nitro Toluene (TNT) with Nanostructures of Fullerene and Boron Nitride Nano-cages over Different Temperatures, Using Density Functional Theory

In this study explosive substance [2.4.6] three Nitro Toluene (TNT) was attached with nanostructures of fullerene (C24) and boron nitride nano-cages (B12N12). After that using B3LYP (Becke, three-parameter, Lee-Yang-Parr), a method from density functional theory (DFT), thermodynamic parameters of TNT with foregoing nanostructures, in different conditions of temperature, were computed. To this a...

متن کامل

Temperature-dependent far-infrared spectra of single crystals of high explosives using terahertz time-domain spectroscopy.

Survey spectra of single-crystal HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine), RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine), and PETN (pentaerythritol tetranitrate) were acquired in the region from 10 to 80 cm(-1) using terahertz time-domain spectroscopy. The spectra were taken at temperatures ranging from 8.4 to 300 K. Generally, the spectra show multiple absorption peaks in the ran...

متن کامل

THz Reflection Spectroscopy of Explosives Measured by Time Domain Spectroscopy

Terahertz range of electromagnetic spectrum (0.1 ÷ 10) THz has focused attention of scientists for years because of many interesting features including existence of spectral fingerprints of many materials (also explosives), through clothing imaging and safety for human being. Such advantages are of great importance for biochemical, defense and security related applications. Scanning of pure exp...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2012