a Chemical Research Centre, Hungarian Academy of Sciences, Budapest, Pusztaszeri út 59-67, H-1025, Hungary
b Department of Chemistry, Faculty of Science and Engineering, Ritsumeikan University, 1916 Noji-cho, Kusatsu, Shiga 525, Japan
Abstract:
New molecular dynamics simulations with optimised potentials for liquid simulation are presented for liquid formamide at high pressures and high temperatures. The structural results are compared to those found by X-ray diffraction measurements, and the H-bonding structure is analysed in detail. While it is ambiguous from purely experimental data, the simulation results support the idea that pressure increase can enhance ring dimer formation at the expense of linear chain structure, but increasing temperature results in an opposite effect. Dynamical results (reorientational correlation times and lifetimes of hydrogen bonds) are in agreement with these findings.