Structures and thermodynamics of water encapsulated by graphene

Abstract Understanding phase behaviors of nanoconfined water has driven notable research interests recently. In this work, we examine water encapsulated under a graphene cover that offers an ideal testbed to explore its molecular structures and thermodynamics. We find layered water structures for up...

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Autores principales:	Shuping Jiao, Chuanhua Duan, Zhiping Xu
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/2e704d7a084e4471b573e64ca8a99fae
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spelling	oai:doaj.org-article:2e704d7a084e4471b573e64ca8a99fae2021-12-02T16:06:39ZStructures and thermodynamics of water encapsulated by graphene10.1038/s41598-017-02582-72045-2322https://doaj.org/article/2e704d7a084e4471b573e64ca8a99fae2017-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-02582-7https://doaj.org/toc/2045-2322Abstract Understanding phase behaviors of nanoconfined water has driven notable research interests recently. In this work, we examine water encapsulated under a graphene cover that offers an ideal testbed to explore its molecular structures and thermodynamics. We find layered water structures for up to ~1000 trapped water molecules, which is stabilized by the spatial confinement and pressure induced by interfacial adhesion. For monolayer encapsulations, we identify representative two-dimensional crystalline lattices as well as defects therein. Free energy analysis shows that the structural orders with low entropy are compensated by high formation energies due to the pressurized confinement. There exists an order-to-disorder transition for this condensed phase at ~480–490 K, with a sharp reduction in the number of hydrogen bonds and increase in the entropy. Fast diffusion of the encapsulated water demonstrates anomalous temperature dependence, indicating the solid-to-fluid nature of this structural transition. These findings offer fundamental understandings of the encapsulated water that can be used as a pressurized cell with trapped molecular species, and provide guidance for practical applications with its presence, for example, in the design of nanodevices and nanoconfined reactive cells.Shuping JiaoChuanhua DuanZhiping XuNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-9 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Shuping Jiao Chuanhua Duan Zhiping Xu Structures and thermodynamics of water encapsulated by graphene
description	Abstract Understanding phase behaviors of nanoconfined water has driven notable research interests recently. In this work, we examine water encapsulated under a graphene cover that offers an ideal testbed to explore its molecular structures and thermodynamics. We find layered water structures for up to ~1000 trapped water molecules, which is stabilized by the spatial confinement and pressure induced by interfacial adhesion. For monolayer encapsulations, we identify representative two-dimensional crystalline lattices as well as defects therein. Free energy analysis shows that the structural orders with low entropy are compensated by high formation energies due to the pressurized confinement. There exists an order-to-disorder transition for this condensed phase at ~480–490 K, with a sharp reduction in the number of hydrogen bonds and increase in the entropy. Fast diffusion of the encapsulated water demonstrates anomalous temperature dependence, indicating the solid-to-fluid nature of this structural transition. These findings offer fundamental understandings of the encapsulated water that can be used as a pressurized cell with trapped molecular species, and provide guidance for practical applications with its presence, for example, in the design of nanodevices and nanoconfined reactive cells.
format	article
author	Shuping Jiao Chuanhua Duan Zhiping Xu
author_facet	Shuping Jiao Chuanhua Duan Zhiping Xu
author_sort	Shuping Jiao
title	Structures and thermodynamics of water encapsulated by graphene
title_short	Structures and thermodynamics of water encapsulated by graphene
title_full	Structures and thermodynamics of water encapsulated by graphene
title_fullStr	Structures and thermodynamics of water encapsulated by graphene
title_full_unstemmed	Structures and thermodynamics of water encapsulated by graphene
title_sort	structures and thermodynamics of water encapsulated by graphene
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/2e704d7a084e4471b573e64ca8a99fae
work_keys_str_mv	AT shupingjiao structuresandthermodynamicsofwaterencapsulatedbygraphene AT chuanhuaduan structuresandthermodynamicsofwaterencapsulatedbygraphene AT zhipingxu structuresandthermodynamicsofwaterencapsulatedbygraphene
_version_	1718384894303797248

Structures and thermodynamics of water encapsulated by graphene

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