Structural and Dynamic Properties of the New Alternative Refrigerant 2,3,3,3-Tetrafluoro-1-propene (HFO-1234yf) in the Liquid State

Abstract

The local intermolecular structure and dynamics of a recently proposed alternative refrigerant 2,3,3,3-tetrafluoro-1-propene has been investigated using classical molecular dynamics and ab initio quantum chemical techniques. The potential for hydrogen bonding is investigated, and evidence is found for weak interactions that do not differ substantially between the two types of fluorine atom acceptor. The dynamics of the weak hydrogen bonding are examined via residence and reorientational dynamics. Spectral densities are computed from atomic velocity autocorrelation functions and discussed in concert with the ab initio infrared vibrational spectrum of the (gas-phase) monomer and dimers; particular attention is paid to the presence of low-wavenumber librational motions. The net result of this study is a more detailed picture of the local structural ordering and dynamics within this weakly hydrogen-bonding liquid.