Author ORCID Identifier

https://orcid.org/0000-0002-1213-2364

Document Type

Article

Disciplines

2.2 ELECTRICAL, ELECTRONIC, INFORMATION ENGINEERING, Robotics and automatic control, 2.3 MECHANICAL ENGINEERING

Publication Details

https://link.springer.com/article/10.1007/s11051-023-05698-2#:~:text=Studying%20the%20rate%20of%20interacting,sites%20of%20the%20water%20molecules.

Tseng, ML., Adesiyan, A., Gassoumi, A. et al. A molecular dynamics study of water confined in between two graphene sheets under compression. J Nanopart Res 25, 51 (2023).

https://doi.org/10.1007/s11051-023-05698-2

Abstract

Several studies have demonstrated interest in creating surfaces with improved water interaction and adaptive properties because the behavior of water confined at the nanoscale plays a significant role in the synthesis of materials for technological applications. Remarkably, confinement at the nanoscale significantly modifies the characteristics of water. We determine the phase diagram of water contained by graphene stack sheets in slab form, at T=300 K, and for a constant pressure using molecular dynamics simulations. We discover that, as shown in the simulation, water can exist in both the liquid and vapor phases depending on the confining geometry and compressibility ratio. We also pay attention to how stable the interacting liquid is in relation to the pressure of compression that is perpendicular to the graphene sheets. To build this system and analyze its surface interface properties, we also used analytical and electronic scale modeling approaches. The impact of nanoconfinement on internal pressure may be seen in water, and this can be used to create interfacial materials for the creation of environmentally friendly solar cell materials. Our research highlights the intricate, seemingly random behavior of nanoconfined water—behavior that is difficult for graphene to understand. The results obtained offer crucial direction for system design and configuration of materials at the graphene/water interface that can be utilized as a benchmark for other future designs.

DOI

https://doi.org/10.1007/s11051-023-05698-2

Funder

IReL Consortium; Abdolaziz Gassoumi extends his appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through Research Groups Program under grant number (RGP.1/196/43).

Creative Commons License

Creative Commons Attribution-Share Alike 4.0 International License
This work is licensed under a Creative Commons Attribution-Share Alike 4.0 International License.

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