Structural and dynamical properties of nanoconfined supercooled water
Document typeMaster thesis
Rights accessOpen Access
Bulk water presents a large number of crystalline and amorphous ices. Hydrophobic nanoconfinement is known to affect the tendency of water to form ice and to reduce the melting temperature. However, a systematic study of the ice phases in nanoconfinement is hampered by the computational cost of simulations at very low temperatures. Here we develop a coarse-grained model for a water monolayer in hydrophobic nanoconfinement and study the formation of ice by Mote Carlo simulations. We find two ice phases: low-density-crystal ice at low pressure and high-density hexatic ice at high pressure, an intermediate phase between liquid and high-density-crystal ice.
Projecte Final de Màster Oficial realitzat en col.laboració amb el Departament de Física Fonamental, Facultat de Física. Universitat de Barcelona