The phase diagram of the Lennard-Jones fluid using temperature dependent interaction parameters

A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems

“…In Figure 3 the results obtained using our approach are compared with experiments and with data from Gibbs ensemble calculations from different groups. 13,53 Our results show very good agreement with the values reported by Panagiotopoulos et al 13 …”

“…Runs of 5 ns entail uncertainties of 3%, comparable with those informed in Gibbs ensemble grand canonical studies. 13,49,53 This error can be reduced by longer simulations. Nevertheless, Figure 7 suggests that it would be extremely expensive to go beyond an uncertainty of 1%, and therefore this limit can be taken as a nominal precision of the method for this particular system.…”

“…Data from Gibbs ensemble simulations were taken from Panagiotopoulos13 and from Al-Matar 53. The experimental curve shows the fitting by Drii and Rabinovich.…”

The Melting of Cluster Systems and Nanoparticles Models Pair Potential with an Effective Potential Well

“…where  -constant, is approximately the same for the metal in the fcc structure. The relations (13), (12) and the proposed formula (11) give the dependence of the melting temperature of a b Fig. 1 -the melting temperature of the noble gas clusters (a), the crystallization temperature and the melting temperature of the argon cluster system at the triple point T  83.3 K [21] (b) the cluster systems the number of particles in such systems is qualitatively consistent with each other (the difference in the calculations in the range of 10-15 %) and the joint solution of these equations allows us to establish a relationship between the radius of the cluster system and the number of particles in the system.…”

“…In [13] it is assumed dependence of the effective depth of the potential well eff  and the effective diameter eff  of particles interacting by the law of tempera-…”