Determination of the phase transition temperature of CF4 through the maximum Lyapunov exponents using molecular simulation

Following our recent studies [1,2] for introducing the hierarchies of chaotic maps with their invariant measures for describing the behavior of dynamic systems based on their Lyapunov exponents and Kolmogorov–Sinai entropy, in the present work we study the Lyapunov exponent for CH4 using the effective intermolecular potential energy. Recently effective intermolecular potential-energy functions for some gases have been calculated by one of us [3, 4]. We calculate the maximal Lyapunov exponent for a 108 particles system at different temperatures. We show that the Lyapunov exponent has a maximum at phase transition temperature.