Heteromolecular structures in aqueous solutions of dimethylformamide and tetrahydrofuran, according to molecular dynamics data

The complex dielectric permittivity of aqueous solutions of tetrahydrofuran and dimethylformamide in wide ranges of temperature (220–300 K) and pressure (0.1–12 MPa) is studied by means of molecular dynamics. The autocorrelation functions of the dipole moments of molecules are calculated. Dielectric permittivity spectra are obtained. The dielectric relaxation times are determined as functions of the tetrahydrofuran and dimethylformamide concentrations in the indicated binary mixtures. The dielectric relaxation frequency shifts toward low frequencies in the range of tetrahydrofuran and dimethylformamide concentrations x ≤ 0.5 molar fraction, due to the formation of heteromolecular structures with hydrogen bonds. This is confirmed by the negative values of the excess dielectric permittivities of binary solutions at x ∼ 0.3–0.4 molar fraction.