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@article{207745,
        author = {Yokesh C and Joy clitus A and Sakthivel Murugan S},
        title = {Molecular Dynamics Investigation of a Superhydrophobic Silica-Varnish Coating for Marine Metal Protection in Underwater},
        journal = {International Journal of Innovative Research in Technology},
        year = {2026},
        volume = {13},
        number = {3},
        pages = {2570-2573},
        issn = {2349-6002},
        url = {https://ijirt.org/article?manuscript=207745},
        abstract = {Superhydrophobic coatings offer a low-cost route to corrosion and biofouling resistance for metal structures exposed to seawater, but their molecular-scale wetting mechanism is not fully characterized. This paper reports a molecular dynamics (MD) investigation of a silica nanoparticle-varnish coating (CSCV-6.4), building on the coral-reef-like superhydrophobic coating reported by Cai et al. [1]. The authors construct an atomistic model of the coating - octadecyltrimethoxysilane-functionalized silica grafted to an acrylic-acid-based varnish matrix - using Avogadro, the LigParGen OPLS-AA parameter service, Packmol, a custom force-field assembly pipeline, and simulate it in LAMMPS together with explicit water. In parallel, a simplified generic bare-metal reference model is constructed to demonstrate the contrast coated versus uncoated wetting behavior. Reference results extracted from the [1] are reproduced and tabulated for comparison. The bare-metal reference simulation shows continuously increasing water mean-squared displacement, consistent with hydrophilic spreading, while the full CSCV-6.4 assembly was successfully relaxed to a stable multi-component configuration. Full production-stage diffusion analysis of the coated system is identified as ongoing work.},
        keywords = {superhydrophobic coating; molecular dynamics; LAMMPS; marine corrosion protection; silica nanoparticles; wettability; contact angle},
        month = {August},
        }