Terahertz Spectroscopy and Molecular Dynamics Simulation of Five Citrates

다국어 초록 (Multilingual Abstract)

This research investigation employs a terahertz time-domain spectroscopy (THz-TDS) system to study the terahertz (THz) spectral characteristics of five different citrates in both solution and solid state.
The citrates under examination are lithium citrate, monosodium citrate, disodium citrate, trisodium citrate, and potassium citrate. The results show that the THz absorption coefficients of the first four citrate solutions exhibit a decreasing trend with increasing concentration. However, the potassium citrate solution shows an opposite phenomenon. At the same time, the absorption coefficients of lithium citrate, trisodium citrate, and potassium citrate solutions are compared at the same concentration. The results indicate that the absorption coefficient of citrate solution increases in proportion to the increase of metal cation radius, which is explained from the perspective of the influence of metal cations on hydrogen bonds. In addition, we also study the absorption peaks of solid citrates, and characterize the formation mechanism of the absorption peaks by molecular dynamics (MD) simulations. This methodology can be further extended to the study of multitudinous salts, presenting theoretical foundations for the detection in food and medicine industries.