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In this paper, we provide a straightforward method to predict the terahertz absorption spectrum based on a fixed charge model with classic molecular dynamics calculations. The absorption features in the frequency range between 1 and 3.4 THz of stearic acid B-form and between 1 and 2.7 THz of C-form were successfully calculated. Most of the absorption peaks from the simulation correspond well with those from the measurements. By calculating the spatial and time-dependent energy accumulation in the molecular system, the core idea of our calculation method is further validated. Compared with the ab initio calculations, our method provides a computationally inexpensive way to accurately predict the locations of absorption features. With regard to the traditional molecular dynamic simulations, our method is able to extract the spatial distribution of the energy accumulation as well as the local motions in the molecular system.
|Journal||Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy|
|Publication status||Published - 5 Aug 2020|
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- 1 Finished
Biological Applications of Terahertz Technology - from molecules to tissues
1/01/18 → 31/12/22