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Phase Behavior of Two-Dimensional Water Confined in Graphene Nanocapillaries

Part of the Springer Theses Book Series

DOI: 10.1007/978-981-15-7957-8

ISBN: 978-981-15-7956-1

Publisher: Springer Singapore - Springer Journals

Oct 8, 2020

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Chapter 1Introduction

Zhu, YinBo

Pages: 1 –23

[An abundance of water on Earth renders its involvement in a vast number of processes that have important relevance to many fields of science. In spite of its simplicity as a liquid, different phases and anomalies still hide many unraveled secrets of water. In a constrained environment, water can...
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Chapter 2Methods and Models

Zhu, YinBo

Pages: 25 –33

[In this chapter, the comparison among different water models (force fields) is briefly introduced. Then, the computational methods and models used in this thesis are presented in detail.]
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Chapter 3Monolayer Square-Like Ice Between Two Graphene Sheets

Zhu, YinBo

Pages: 35 –47

[Water constrained between two graphene sheets can form monolayer square-like ice due to the ultrahigh vdW pressure on the order of GPa magnitude. However, the observation of square ice was questioned because of the insufficient experimental interpretation and the slightly rhomboidal feature in...
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Chapter 4Superheating Behavior of Monolayer Ice in Graphene Nanocapillaries

Zhu, YinBo

Pages: 49 –65

[In the heating process, monolayer ice will transform into liquid phase, while this melting behavior under high lateral pressure is seldom concerned. This chapter focuses on the superheating of monolayer ice in graphene nanocapillaries. We observed four different melting scenarios and monolayer...
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Chapter 5AB-Stacked and AA-Stacked Bilayer Ices in Graphene Nanocapillaries

Zhu, YinBo

Pages: 67 –87

[In this chapter, we mainly focused on the bilayer phases of 2D water constrained in graphene nanocapillaries, including the AB-stacked and AA-stacked structures. In our MD simulations, we found the formations of several novel bilayer phases of confined water and gave the associated phase...
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Chapter 6Trilayer Ice in Graphene Nanocapillaries

Zhu, YinBo

Pages: 89 –99

[In MD simulations, we found three different trilayer ice phases, namely, TL-ABAI, TL-ABA, and TL-AAAI, respectively. In particular, TL-ABAI exhibits a square lattice in each layer, which can be viewed as a bilayer clathrate hydrate with water molecules in the middle layer serving as the guest...
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Chapter 7Compression Limit of 2D Water in Graphene Nanocapillaries

Zhu, YinBo

Pages: 101 –113

[When water is constrained between two sheets of graphene, it becomes a 2D liquid and then is turned into an intriguing monolayer solid with a square pattern due to the high van der Waals pressure. From a mechanics point of view, this liquid-to-solid transformation characterizes the compression...
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Chapter 8Summary and Future Work

Zhu, YinBo

Pages: 115 –118

[In this chapter, the work and novelty of this thesis are summarized. At last, the perspective of some significant yet unresolved issues are given at the end of this thesis.]

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