Molecular dynamics simulation of the fragile glass-former orthoterphenyl: A flexible molecule model

We present a realistic model of the fragile glass-former orthoterphenyl and the results of extensive molecular dynamics simulations in which we invest igated its basic static and dynamic properties. In this model the internal molecular interactions between the three rigid phenyl rings are described b y a set of force constants, including harmonic and anharmonic terms; the in teractions among different molecules are described by Lennard-Jones site-si te potentials. Self-diffusion properties are discussed in detail together w ith the temperature and momentum dependencies of the self-intermediate scat tering function. The simulation data are compared with existing experimenta l results and with the main predictions of the mode-coupling theory.