Monte Carlo simulation of thermodynamic systems with cluster formation under different boundary conditions

✍ Scribed by Dirk Labudde; Reinhard Mahnke; Vilnis Frischfeld

• Publisher: Elsevier Science
• Year: 1997
• Tongue: English
• Weight: 887 KB
• Volume: 106
• Category: Article
• ISSN: 0010-4655
• DOI: 10.1016/s0010-4655(97)00104-5

✦ Synopsis

The thermodynamic state function free energy F(T, ~N) as function of the cluster distribution N and the thermodynamic parameters (temperature T and volume V) is calculated in the canonical ensemble. With the help of the Legendre transformatton we get all other state functions for different boundary conditions. Monte Carlo simulations with 15000 particles starting from metastable homogeneous initial conditions are made for water and methanol. The Bethe-Weizs~cker ansatz and the Pad6 approximation are used for the binding energy of clusters. A first-order phase transition is observed under appropriate conditions.