Structural Properties of Liquid Water and Ice Ih from Ab-Initio Molecular Dynamics with a Non-Local Correlation Functional
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...
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doaj-2b512a1b556e422782a6f15f7911ad582020-11-25T01:00:51ZengMDPI AGEnergies1996-10732015-08-01899383939110.3390/en8099383en8099383Structural Properties of Liquid Water and Ice Ih from Ab-Initio Molecular Dynamics with a Non-Local Correlation FunctionalNiall J. English0School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, IrelandEquilibrium 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.http://www.mdpi.com/1996-1073/8/9/9383molecular dynamicsstructural propertieswaterice |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Niall J. English |
spellingShingle |
Niall J. English Structural Properties of Liquid Water and Ice Ih from Ab-Initio Molecular Dynamics with a Non-Local Correlation Functional Energies molecular dynamics structural properties water ice |
author_facet |
Niall J. English |
author_sort |
Niall J. English |
title |
Structural Properties of Liquid Water and Ice Ih from Ab-Initio Molecular Dynamics with a Non-Local Correlation Functional |
title_short |
Structural Properties of Liquid Water and Ice Ih from Ab-Initio Molecular Dynamics with a Non-Local Correlation Functional |
title_full |
Structural Properties of Liquid Water and Ice Ih from Ab-Initio Molecular Dynamics with a Non-Local Correlation Functional |
title_fullStr |
Structural Properties of Liquid Water and Ice Ih from Ab-Initio Molecular Dynamics with a Non-Local Correlation Functional |
title_full_unstemmed |
Structural Properties of Liquid Water and Ice Ih from Ab-Initio Molecular Dynamics with a Non-Local Correlation Functional |
title_sort |
structural properties of liquid water and ice ih from ab-initio molecular dynamics with a non-local correlation functional |
publisher |
MDPI AG |
series |
Energies |
issn |
1996-1073 |
publishDate |
2015-08-01 |
description |
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. |
topic |
molecular dynamics structural properties water ice |
url |
http://www.mdpi.com/1996-1073/8/9/9383 |
work_keys_str_mv |
AT nialljenglish structuralpropertiesofliquidwaterandiceihfromabinitiomoleculardynamicswithanonlocalcorrelationfunctional |
_version_ |
1725212355648815104 |