Temperature and Pressure Effects on Terahertz Time-Domain Spectroscopy of Crystalline Methedrine by Molecular Dynamics Simulation

In this study, the terahertz time-domain spectroscopy (THz-TDS) of crystalline methedrine, which is one of the illegal drugs, is performed using molecular dynamics simulation by the Fourier transform of time derivative auto-correlation functions of the dipole moment. In order to accurately detect the drugs from samples, it is necessary to build a complete database for terahertz spectra under different external conditions from theoretical calculation, which are hardly obtained from the experiments directly. Our results show remarkable consistency with the available experimental data in the frequency range of 10 - 100 cm^-1 indicating that the presented method has significant capability to simulate terahertz spectra at various conditions. We investigated the effects of temperature and pressure on THz-TDS by simulating the system at temperature range between 78.4 K and 400 K at pressures up to 100 atm. Results show the spectral features of THz-TDS both in intensity and profile are highly sensitive to the variation of temperature and with a lower magnitude to the variation of pressure. The vanishing, rebuilding and shifting of spectral peaks are due to the complex mechanisms such as the anharmonicity, shifting in the vibration energy levels, formation and destruction of hydrogen-binding and the deformation of the potential energy surface during the environment changing. This improved our understanding for complicated THz-TDS of crystalline methedrine and would be useful for assignment of the practical measurements.