A folded ice monolayer
A highly stable ice monolayer with folded structural motifs is predicted by means of a novel tiling method augmented with ab initio calculations. This ice monolayer has every two neighboring water hexamers connected by a water square yet folded into two distinct planes, and is thus coined as a folde...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2020-09, Vol.22 (36), p.2388-2393 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | Xu, Ying Xuan, Xiaoyu Zhang, Zhuhua Guo, Wanlin |
| description | A highly stable ice monolayer with folded structural motifs is predicted by means of a novel tiling method augmented with
ab initio
calculations. This ice monolayer has every two neighboring water hexamers connected by a water square yet folded into two distinct planes, and is thus coined as a folded ice model. It is in the ground state in a range of water densities from 0.08 to 0.12 Å
−2
, with a stronger energy preference at a lower water density. Its stability shown by
ab initio
molecular dynamics simulations can sustain up to a temperature of 100 K. The tiling method also enables the prediction of a family of considerably stable ice monolayers with a variety of puckered structures. These results enrich our knowledge of low-dimensional water structures and pave a way to explore more exotic ice nanostructures under confinements.
A folded ice with high stability is predicted by means of a novel tiling method augmented with
ab initio
calculations. |
| doi_str_mv | 10.1039/d0cp03112g |
| format | Article |
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ab initio
calculations. This ice monolayer has every two neighboring water hexamers connected by a water square yet folded into two distinct planes, and is thus coined as a folded ice model. It is in the ground state in a range of water densities from 0.08 to 0.12 Å
−2
, with a stronger energy preference at a lower water density. Its stability shown by
ab initio
molecular dynamics simulations can sustain up to a temperature of 100 K. The tiling method also enables the prediction of a family of considerably stable ice monolayers with a variety of puckered structures. These results enrich our knowledge of low-dimensional water structures and pave a way to explore more exotic ice nanostructures under confinements.
A folded ice with high stability is predicted by means of a novel tiling method augmented with
ab initio
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ab initio
calculations. This ice monolayer has every two neighboring water hexamers connected by a water square yet folded into two distinct planes, and is thus coined as a folded ice model. It is in the ground state in a range of water densities from 0.08 to 0.12 Å
−2
, with a stronger energy preference at a lower water density. Its stability shown by
ab initio
molecular dynamics simulations can sustain up to a temperature of 100 K. The tiling method also enables the prediction of a family of considerably stable ice monolayers with a variety of puckered structures. These results enrich our knowledge of low-dimensional water structures and pave a way to explore more exotic ice nanostructures under confinements.
A folded ice with high stability is predicted by means of a novel tiling method augmented with
ab initio
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ab initio
calculations. This ice monolayer has every two neighboring water hexamers connected by a water square yet folded into two distinct planes, and is thus coined as a folded ice model. It is in the ground state in a range of water densities from 0.08 to 0.12 Å
−2
, with a stronger energy preference at a lower water density. Its stability shown by
ab initio
molecular dynamics simulations can sustain up to a temperature of 100 K. The tiling method also enables the prediction of a family of considerably stable ice monolayers with a variety of puckered structures. These results enrich our knowledge of low-dimensional water structures and pave a way to explore more exotic ice nanostructures under confinements.
A folded ice with high stability is predicted by means of a novel tiling method augmented with
ab initio
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| fulltext | fulltext |
| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2020-09, Vol.22 (36), p.2388-2393 |
| issn | 1463-9076 1463-9084 |
| language | eng |
| recordid | cdi_proquest_journals_2444890676 |
| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Computer simulation Dynamic stability Molecular dynamics Monolayers Tiling |
| title | A folded ice monolayer |
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