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Effect of surface charge on wettability and electrolyte behavior on graphene surfaces using molecular dynamic
Mukesh Kumar1, Santosh Kumar Tamang2, Maryom Dabi1
1Department of Mechanical Engineering, North Eastern Regional Institute of Science and Technology, Nirjuli, Arunachal Pradesh, 791109, India.
Scientific Reports
|May 20, 2025
Summary
Surface charge significantly impacts electrolyte behavior on graphene. Increased charge reduces wettability and particle mobility, crucial for optimizing electro-wetting and energy storage devices.
Area of Science:
- Materials Science
- Physical Chemistry
- Computational Chemistry
Background:
- Electrolyte-graphene interactions are vital for electro-wetting and energy storage.
- Understanding surface charge effects is key to optimizing these applications.
Purpose of the Study:
- To investigate how surface charge influences electrolyte wettability and behavior on graphene surfaces.
- To quantify changes in contact angle, droplet spread, temperature, potential energy, electric force, and diffusion coefficient.
Main Methods:
- Molecular dynamics simulations were employed.
- Simulations analyzed electrolyte behavior under varying surface charge densities (0.00 eV to 0.15 eV).
Main Results:
- Increased surface charge decreased wettability (contact angle rose from 30.33° to 62.30°).
- Lateral droplet spread reduced, indicating more compact electrolyte distribution.
- Simulations showed significant temperature spikes, increased potential energy, rising electric force, and decreased diffusion coefficients with higher surface charge.
Conclusions:
- Surface charge plays a critical role in modulating electrolyte-graphene interactions.
- Findings provide insights for designing improved electro-wetting systems and energy storage solutions.
