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Energies 2015, 8(9), 9383-9391;

Structural Properties of Liquid Water and Ice Ih from Ab-Initio Molecular Dynamics with a Non-Local Correlation Functional

School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland
Academic Editor: Richard Coffin
Received: 3 March 2015 / Revised: 2 July 2015 / Accepted: 15 July 2015 / Published: 31 August 2015
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Equilibrium Born-Oppenheimer molecular dynamics simulations have been performed in the canonical ensemble to investigate the structural properties of liquid water and ice Ih (hexagonal ice) at 298 and 273 K, respectively, using a state-of-the-art non-local correlation functional, whilst size effects have been examined explicitly in the case of liquid water. This has led to improved agreement with experiments for pair distribution functions, in addition to molecular dipole moments, vis-à-vis previous flavours of ab-initio molecular dynamics simulation of water, highlighting the importance of appropriate dispersion. Intramolecular geometry has also been examined, in addition to hydrogen-bonding interactions; it was found that an improved description of dispersion via non-local correlation helps to reduce over-structuring associated with the Perdew-Becke-Ernzerhof (PBE) and other commonly-used functionals. View Full-Text
Keywords: molecular dynamics; structural properties; water; ice molecular dynamics; structural properties; water; ice

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English, N.J. Structural Properties of Liquid Water and Ice Ih from Ab-Initio Molecular Dynamics with a Non-Local Correlation Functional. Energies 2015, 8, 9383-9391.

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