Effect of surface charge on wettability and electrolyte behavior on graphene surfaces using molecular dynamic simulation.

Mukesh Kumar, Santosh Kumar Tamang, Maryom Dabi, Anil Kumar, Ankur Jaiswal

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Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

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2citing papers in PubMed

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2 citing papers in PubMed.

Scalable production of graphene with tunable edge functionalitiesNanoscale advances · 2026
Review
Electronic origin of reorganization energy in interfacial electron transfer.Nature · 2026
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5 authors.

Mukesh KumarDepartment of Mechanical Engineering, North Eastern Regional Institute of Science and Technology, Nirjuli, Arunachal Pradesh, 791109, India.

Santosh Kumar TamangDepartment of Mechanical Engineering, North Eastern Regional Institute of Science and Technology, Nirjuli, Arunachal Pradesh, 791109, India. santoshtamang05@yahoo.com.

Maryom DabiDepartment of Mechanical Engineering, North Eastern Regional Institute of Science and Technology, Nirjuli, Arunachal Pradesh, 791109, India.

Anil KumarDepartment of Mechanical Engineering, Bhilai Institute of Technology, Durg, Chhattisgarh, India.

Ankur JaiswalDepartment of Mechatronics, Manipal Institute of Technology, Manipal Academy of Higher Education (MAHE), Manipal, Karnataka, 576104, India. ankur.jaiswal@manipal.edu.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The interaction between electrolytes and graphene surfaces is critical in applications such as electro-wetting and energy storage. This study employs molecular dynamics simulations to investigate the influence of surface charge on electrolyte wettability and behavior. At 0.00 eV, the contact angle is 30.33°, indicating high wettability, while an increase in surface charge reduces wettability, with the contact angle rising to 36.88° at 0.06 eV and stabilizing at 62.30° at 0.15 eV. The lateral droplet spread decreases from 37.56 nm to 34.78 nm, indicating a more compact electrolyte distribution. Temperature simulations reveal a sharp rise exceeding 2000 K within picoseconds, peaking at 2800 K at 0.15 eV before stabilizing between 100 and 200 K. Potential energy increases from 0.081 [Formula: see text] 10

Indexed as

Electrolyte behaviorElectrostatic interactionsGrapheneMolecular dynamics simulationsSurface chargeWettability

Identifiers

PMID40394228

DOI10.1038/s41598-025-02331-1

PMCPMC12092604

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