MersV1, Main, Exploration, bibRecord, 000F01

Accurate Relative Energies and Binding Energies of Large Ice-Liquid Water Clusters and Periodic Structures.

Identifieur interne : 000F01 ( Main/Exploration ); précédent : 000F00; suivant : 000F02

Accurate Relative Energies and Binding Energies of Large Ice-Liquid Water Clusters and Periodic Structures.

Auteurs : Lei Zhang [République populaire de Chine] ; Wei Li [République populaire de Chine] ; Tao Fang [République populaire de Chine] ; Shuhua Li [République populaire de Chine]

Source :

The journal of physical chemistry. A [ 1520-5215 ] ; 2017.

RBID : pubmed:28414444

Abstract

Relative energies and binding energies are crucial quantities that determine various molecular properties of ice and water. We developed a new effective method to compute those energies of bulk ice-liquid water systems. In this work, ten ice-liquid 144-mers and ten periodic ice-liquid (H₂O)₆₄ systems are taken from the molecular dynamics simulations in the melting process of ice-Ih crystals. They are investigated at the levels of density functional theory (DFT), explicitly correlated second-order Møller-Plesset perturbation theory (MP2-F12), and coupled-cluster singles and doubles with noniterative triples corrections [CCSD(T)-F12b] in the framework of generalized energy-based fragmentation approach. Our results show that the changing of noncovalent interactions significantly influences the performances of DFT and electron correlation methods for those systems in the melting process of ice. Various DFT methods predict quite different results for ice and mixed ice-liquid structures but give similar results for pure liquid ones. It also explains why many DFT-based simulations lead to inaccurate densities of ice and liquid water. The CCSD(T)-F12b results suggest that the MP2-F12 method provides satisfactory results and is expected to be employed to simulate the phase transitions of ice crystal.

DOI: 10.1021/acs.jpca.7b03376
PubMed: 28414444

Affiliations:

République populaire de Chine

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Accurate Relative Energies and Binding Energies of Large Ice-Liquid Water Clusters and Periodic Structures.

Accurate Relative Energies and Binding Energies of Large Ice-Liquid Water Clusters and Periodic Structures.

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