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How pressure affects confine water inside different nanoslits
Qingyin Zhang1, Xin Wang1, Jipeng Li2
1State Key Laboratory of Separation Membranes and Membranes Processes, School of Chemistry and Chemical Engineering, Tianjin Polytechnic University Tianjin 300387 China zhangqingyin@tjpu.edu.cn.
RSC Advances
|May 6, 2022
Summary
Water confined in nanoslits made of graphene, boron nitride (hBN), and molybdenum disulfide (MoS2) exhibits unique thermodynamic properties and transport behavior. Molecular dynamics simulations reveal altered diffusion, orientation, and hydrogen bonding compared to bulk water.
Area of Science:
- Nanofluidics
- Materials Science
- Computational Chemistry
Background:
- Nanoslits offer simple geometry and unique surface properties for nanofluidic devices.
- Limited research exists on thermodynamic and transport properties of water in nanoslits formed by diverse 2D materials.
Purpose of the Study:
- Investigate water properties within nanoslits formed by graphene, hexagonal boron nitride (hBN), and molybdenum disulfide (MoS2).
- Understand the impact of different layered nanomaterials on confined water behavior.
Main Methods:
- Utilized traditional molecular dynamics simulations.
- Simulated water behavior under varying pressures (up to 10 kbar).
- Analyzed diffusion coefficients, molecular orientation, hydrogen bonding, and bond lifetimes.
Main Results:
- Water molecules formed planar square structures at high pressure (10 kbar) in all simulated nanoslits.
- Nanoslits significantly influenced water's diffusion coefficient, molecular orientation, and hydrogen bonding characteristics.
- Self-diffusion coefficients of confined water were lower than bulk water, affected by ordered water structures induced by nanoslit surfaces.
Conclusions:
- Confined water exhibits distinct thermodynamic and transport behaviors influenced by the specific 2D nanomaterial forming the nanoslit.
- Findings provide insights into nanoscale water dynamics and offer theoretical guidance for applications like desalination and nano-energy conversion.
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