Solid-liquid phase transition in small water clusters: a molecular dynamics simulation study

Solid water clusters in the size range of tens–thousands of H2O: a combined computational/spectroscopic outlook

“…Increase in size is marked by the appearance of three-dimensional 'centred cage' forms with one or two 4-coordinated core molecules in the interior. A number of theoretical studies focused on simulations of the melting transition in water clusters (see, e.g., [59][60][61]83]), and on investigations of 'special' structures which were proposed to be particularly interesting and/or stable. The proposed special forms included clusters composed of cubic octamer-like subunits [65], tubes of four-, fiveand six-membered water rings [56,66,67,86], flat sandwich-like structures [80], and large spheroid single cages [14,15,47,57,58].…”

Computer Simulations Studies of Solid–Liquid Phase Transitions in Solid Water Nano Particles

“…6 7 Nevertheless, the above heating rate is sufficiently low to correctly estimate the phase transition region boundaries. In the case of freezing, simulation results by Egorov et al 31 indicate that the cooling rate of 0.0005 K/ps is too fast to observe the crystallization in SPC/E water 33 clusters with the number of molecules, N , greater than 20. The corresponding cooling process gives no hysteresis for small clusters.…”

“…Laria et al 29 studied the dynamics of isomerization between the S 4 and D 2d cubic structures of the TIP4P water 40 octamer using MD simulations. In MD simulations by Egorov et al 31 two types of processes were observed: reorientation of water hydrogen atoms without oxygen displacements, and the cluster structure reorganization including movement of the oxygens. In all considered systems with 8 to 40 water molecules a large number of solid-solid polymorphic transitions could be observed during the heating.…”

“…It is known that fast heating/freezing may easily lead to wrong estimation of phase transition temperature. Egorov et al 31 did find out that further away from the phase transition point, a heating rate of about 0.002 K/ps is sufficient but when approaching the transition region a much slower rate such as 0.0005 K/ps may still be too fast for a reliable determination. This observation was in accordance with the earlier results reported by Tsai and Jordan.…”

“…At a temperature of about 119 K the liquid-and solid-like structures were sampled equally. The cluster structure analysis carried out using the SPC/E water 31 shows that the temperature decrease results in the forming of a fused ice-like crystal structure, in other words, the crystallization, only for small clusters with N up to 20. The difference between the melting and freezing temperatures is inside uncertainty limits.…”