Water in Inhomogeneous Nanoconfinement: Coexistence of Multilayered Liquid and Transition to Ice Nanoribbons

ACS Nano
Hu QiuWanlin Guo

Abstract

Phase behavior and the associated phase transition of water within inhomogeneous nanoconfinement are investigated using molecular dynamics simulations. The nanoconfinement is constructed by a flat bottom plate and a convex top plate. At 300 K, the confined water can be viewed as a coexistence of monolayer, bilayer, and trilayer liquid domains to accommodate the inhomogeneous confinement. With increasing liquid density, the confined water with uneven layers transforms separately into two-dimensional ice crystals with unchanged layer number and rhombic in-plane symmetry for oxygen atoms. The monolayer water undergoes the transition first into a puckered ice nanoribbon, and the bilayer water transforms into a rhombic ice nanoribbon next, followed by the transition of trilayer water into a trilayer ice nanoribbon. The sequential localized liquid-to-solid transition within the inhomogeneous confinement can also be achieved by gradually decreasing the temperature at low liquid densities. These findings of phase behaviors of water under the inhomogeneous nanoconfinement not only extend the phase diagram of confined water but also have implications for realistic nanofluidic systems and microporous materials.

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Citations

Feb 18, 2016·ACS Nano·Mehdi Neek-AmalAndre K Geim
Aug 9, 2016·The Journal of Chemical Physics·YinBo ZhuHengAn Wu
Apr 12, 2016·Physical Chemistry Chemical Physics : PCCP·Weiduo ZhuLan-Feng Yuan
Apr 24, 2018·Nanoscale·Hu QiuWanlin Guo
Jun 18, 2017·Nature Communications·H Ghorbanfekr-KalashamiM Neek-Amal
Aug 30, 2019·Journal of Molecular Modeling·A Lohrasebi, T Koslowski
Jan 29, 2019·Advanced Materials·Hu QiuWanlin Guo
Aug 3, 2017·The Journal of Chemical Physics·YinBo ZhuHengAn Wu
Jan 29, 2019·Physical Chemistry Chemical Physics : PCCP·Mahboubeh Kargar, Amir Lohrasebi
Apr 1, 2019·The Journal of Chemical Physics·Xiaoxia CaiYi Qin Gao
Apr 20, 2018·Scientific Reports·Zhenghan GaoOzgur Sahin
Aug 20, 2020·Journal of Molecular Modeling·S Hashemzadeh Rizi, A Lohrasebi
Feb 3, 2021·Nanoscale·Xin ZhaoWanlin Guo
Aug 4, 2021·The Journal of Chemical Physics·Hu QiuWanlin Guo
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Oct 1, 2019·The Journal of Physical Chemistry Letters·Hu Qiu, Wanlin Guo
Aug 14, 2019·The Journal of Physical Chemistry Letters·Hu Qiu, Wanlin Guo
May 7, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Fan LiSergey A Karabasov

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