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Li Zhaoxin 1, 2*, and Li Dehua 2
1 Terahertz Science and Technology Research Center, University of Electronic Science and Technology of China, Chengdu 610054, China
2 Key Laboratory of Terahertz Technology, Shandong University of Science and Technology, Qingdao 266590, China
*2 Email: lizx@sdust.edu.cn
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Abstract: The absorption spectra of gas-fat coal (GFC) in the frequency range 1 to 9 THz have been studied by experiment and computer simulation. The Gaussian lineshape fingerprint spectra were exfoliated from the Terahertz absorption curve by a fast method of curve fitting, and the corresponding low frequency vibrational modes were identified with the aid of Gaussian , one piece of quantum chemical computer software. It is found that there are 2 absorption peaks by experiment, which is in good agreement with those by computer simulation, and both of them point to bending vibrations in the plane of aromatic rings. It indicates that the in-plane bending energy is less affected by interactions between the basic structural units (BSUs) of coal. On the other hand, there are 2 pairs of discrepant peak positions by experiment and computing, which respond to out-of-plain bending vibrations of methyl and hydroxyl. It is believed to derive from interactions between the BSUs, which are not be considered in computer simulation. The sensitivity of out-of-plain bending energy to entire molecule structure and environment is essential for fingerprint identification of macromolecules.
Keywords: Terahertz, Coal chemistry, Gaussian lineshape, Fingerprint spectra.
Received: 2015-3-20
Published: 2015-3-31
Cite this article:
Li Zhaoxin, and Li Dehua. Identification of terahertz fingerprint spectra extracted from Gas-Fat coal[J]. International Journal of Terahertz Science and Technology, 2015, Vol.8, No.1: 35-40. DOI:10.11906/TST.035-040.2015.03.04
URL: http://www.tstnetwork.org/10.11906/TST.035-040.2015.03.04
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