ct050005s_si_001.pdb (288.42 kB)

Computational Free Energy Studies of a New Ice Polymorph Which Exhibits Greater Stability than Ice Ih

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posted on 12.07.2005 by Christopher J. Fennell, J. Daniel Gezelter
The absolute free energies of several ice polymorphs were calculated using thermodynamic integration. These polymorphs are predicted by computer simulations using a variety of common water models to be stable at low pressures. A recently discovered ice polymorph that has as yet only been observed in computer simulations (Ice-i) was determined to be the stable crystalline state for all the water models investigated. Phase diagrams were generated, and phase coexistence lines were determined for all of the known low-pressure ice structures. Additionally, potential truncation was shown to play a role in the resulting shape of the free energy landscape.