Nuclear quantum effects in solid water: new insights from computational modeling

Rasti, S.

Ice, the solid state of water, plays an important role on our planet as well as the entire universe.
Despite the fact that an individual water molecule has a very simple structure, its chemical bonding in the solid phase can be surprisingly complex.
Nowadays, atomistic computational models allow to describing and understanding these properties in a way that has not been possible for a long time.
Chemical interactional potentials are at the heart of these atomistic models.
In increasing order of complexity, these potentials range from simple pair potentials over polarizable force fields up to density functional theory (DFT).
It is an ongoing scientific challenge is to improve and test these potentials.
This thesis attempts to provide some answers to the following research questions:
(i) How important is the contribution of zero-point energy to thermodynamical properties of ice phases?
(ii) How accurately do available interaction potentials allow to model ...Show moreIce, the solid state of water, plays an important role on our planet as well as the entire universe.
Despite the fact that an individual water molecule has a very simple structure, its chemical bonding in the solid phase can be surprisingly complex.
Nowadays, atomistic computational models allow to describing and understanding these properties in a way that has not been possible for a long time.
Chemical interactional potentials are at the heart of these atomistic models.
In increasing order of complexity, these potentials range from simple pair potentials over polarizable force fields up to density functional theory (DFT).
It is an ongoing scientific challenge is to improve and test these potentials.
This thesis attempts to provide some answers to the following research questions:
(i) How important is the contribution of zero-point energy to thermodynamical properties of ice phases?
(ii) How accurately do available interaction potentials allow to model (small) differences between H2O and D2O ices related to nuclear quantum effects?
(iii) Do interaction potentials need to be improved when nuclear quantum effects in ice are taken into account?
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Nuclear quantum effects in solid water: new insights from computational modeling

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