A molecular dynamics study of water confined in between two graphene sheets under compression

Abstract

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 $$T = 300$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mi>T</mml:mi> <mml:mo>=</mml:mo> <mml:mn>300</mml:mn> </mml:mrow> </mml:math> 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.