화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.98, No.8, 2033-2037, 1994
Estimation of the Cancellation Effects in Interaction-Induced Far-Ir Spectra of Liquid-Mixtures via MD Simulation - Application to the CCl4/Cs2 Mixture at Different Mole Fractions
A molecular dynamics simulation study of the far-infrared spectra in liquid mixture CCl4/CS2 at three mole fractions of CCl4 is reported. The total induced dipole correlation function C-M(t) was Separated into the total C-s(t) self- and total C-+(t) cross-correlation functions. Furthermore, the functions C-s(t) were analyzed in terms of the partial self-correlation functions C-s(A)(t), C-s(B)(t) (A = CCl4, B = CS2), and they have been calculated separately at different concentrations of CCl4. A more detailed separation of the correlation function C-M(t) into the many-body microcorrelation functions revealed large cancellation effects for the contributions of these functions, which have been found to be dependent on the mole fraction. The obtained far-infrared spectra lie within the frequency range of the corresponding experimental results.