Modeling of Phase Transitions in Weakly Bound Molecular Clusters¹

E. D. Belega^a^,*, D. N. Trubnikov^a^,**, and A. I. Chulichkov^b

^aFaculty of Chemistry, Moscow State University, Moscow, 119991 Russia

^bFaculty of Physics, Moscow State University, Moscow, 119991 Russia

Correspondence to: *e-mail: EDBelega@gmail.com
Correspondence to: **e-mail: TDN@phys.chem.msu.ru

¹The article was translated by the authors.

Received 27 June, 2018

Abstract—The method of molecular dynamics was used for modeling the isomerization of a hydrogen bonding network in small water clusters (hexamer and octamer). The collective modes of the particles moving in the clusters were determined by applying principal component analysis. An entropy criterion for phase transitions in water clusters was suggested. This criterion can be used to study phase transitions in weakly bound atomic and molecular clusters.

DOI: 10.1134/S1064562418070177

Modeling of Phase Transitions in Weakly Bound Molecular Clusters1

Modeling of Phase Transitions in Weakly Bound Molecular Clusters¹