Far infrared absorption and terahertz time domain spectroscopy of liquid CS2: Experiments and molecular dynamics simulation

2008 ◽  
Vol 92 (21) ◽  
pp. 214102 ◽  
Author(s):  
Y. Danten ◽  
M. Besnard ◽  
J. C. Delagnes ◽  
P. Mounaix
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Infrared Absorption ◽  
Time Domain ◽  
Far Infrared ◽  
Dynamics Simulation ◽  
Terahertz Time Domain Spectroscopy ◽  
Time Domain Spectroscopy

Molecular Dynamics Simulation on Terahertz Spectra of Methamphetamine Hydrochloride

2013 ◽  
Vol 760-762 ◽  
pp. 35-39 ◽  
Author(s):  
Yu Xin ◽  
Hassan Yousefi Oderji ◽  
Ran Hai ◽  
Hong Bin Ding
Keyword(s):  
Molecular Dynamics ◽  
Dipole Moment ◽  
Time Domain ◽  
Dynamics Simulation ◽  
Terahertz Time Domain Spectroscopy ◽  
Time Domain Spectroscopy ◽  
Trade Name ◽  
Experimental Spectroscopy ◽  
The Fourier Transform ◽  
Dynamics Simulations

Methamphetamine hydrochloride crystal (trade name Methedrine) that is one of the illegal drugs used as a stimulant to the nervous system has been considered to be detected by T-ray via the terahertz time-domain spectroscopy (THz-TDS). In this research, we simulated the THz spectra of Methedrine by molecular dynamics methods for the first time. The terahertz spectra at temperatures 78.4K, 200K, 294K and 400K in the frequency range of 10-100cm-1 were investigated, which exhibited the variation of spectra position and intensity with increasing temperature. Firstly, we used DL_POLY simulation package to obtain the instantaneous values of the dipole moment. Subsequently, the intensities of THz vibrational modes were obtained by the Fourier transform of the autocorrelation function of the dipole moment. The results showed our theoretical calculation by molecular dynamics simulations got a good consistency with available experimental spectroscopy. These are useful to determine the best conditions of temperature at which the terahertz time-domain spectroscopy of Methedrine results a highly informative spectrum.

Far-Infrared Characteristics of ZnS Nanoparticles Measured by Terahertz Time-Domain Spectroscopy

2006 ◽  
Vol 110 (5) ◽  
pp. 1989-1993 ◽  
Author(s):  
Jiaguang Han ◽  
Weili Zhang ◽  
Wei Chen ◽  
L. Thamizhmani ◽  
Abul K. Azad ◽  
...  
Keyword(s):  
Time Domain ◽  
Far Infrared ◽  
Terahertz Time Domain Spectroscopy ◽  
Zns Nanoparticles ◽  
Time Domain Spectroscopy
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