Journal of Physical Chemistry A, Vol.104, No.46, 10986-10993, 2000
Evolution of the local order in 1,3,5-trifluorobenzene from the liquid state up to supercritical conditions
The local order in 1,3,5-trifluorobenzene has been investigated under isothermal (573 K) and isobaric (16 MPa) conditions from the Liquid to the supercritical, domain (critical. point: T-c 530 K and P-c = 4 MPa) using neutron diffraction and molecular dynamics simulation. A progressive evolution of the local ordering is observed when the density decreases from liquid (300 K, 0.1 MPa) to gas values (573 K, 16 MPa) in the supercritical domain. The translational ordering, which is characterized by two well-defined shells of neighboring molecules at ambient conditions, is gradually weakened and extend only to the first shell as the density decreases in the supercritical domain.In contrast, although there is also a loss of the long-range orientational ordering (at about 7 Angstrom) and a tendency to reach a more random distribution, the very short orientational ordering extending on a spatial range of about 4 Angstrom is still present. Therefore, the signature of stacked pairs of molecules existing in the Liquid state at ambient conditions is still observed in the entire range of the supercritical domain.