Key words: supercritical carbon dioxide, molecular dynamics, Raman spectroscopy, Widom delta
An approach to modeling the Raman spectra of supercritical carbon dioxide based on Fourier analysis of the autocorrelation function of the dipole moment calculated by the molecular dynamics method is demonstrated. On its basis, Raman spectra of carbon dioxide were simulated along the 310 K isotherm in the pressure range 0.1–15 MPa. It has been established that in the Widom delta there is a broadening of spectral lines, as well as extrema in the dependences of Raman shifts on pressure. The results obtained are in good agreement with known experimental data and indicate a significant influence of cluster formation on the macroscopic properties of carbon dioxide in the vicinity of the critical point.
doi:10.1134/S1990793124701021