Uncertainty-Aware Molecular Dynamics Analysis of Plasma-Inspired Lignocellulose-CSH Interfacial Adhesion Minsyahril Bukit (1,2,a), Mauludi Ariesto Pamungkas (1), Dionysius Joseph Djoko Herry Santjojo (1), and Abdurrouf (1)
1 Department of Physics, Universitas Brawijaya, Malang 65145, Indonesia
2 Department of Physics, Faculty of Science and Engineering, Universitas Nusa Cendana, Kupang, Indonesia
Abstract
This study presents an uncertainty-aware molecular dynamics analysis of plasma-inspired lignocellulose-calcium silicate hydrate (CSH) interfacial adhesion. We propose a replica-level workflow to evaluate whether interaction-energy trends remain reproducible across independent velocity seeds rather than relying on a single-trajectory interpretation. Cellulose, hemicellulose, and lignin fragments were simulated near a CSH tobermorite surface under pristine, Plasma5, Plasma10, and Plasma15 nominal modification labels. These labels represent increasing numbers of charge-modified sites and do not denote calibrated experimental plasma-treatment durations. A total of 36 independent-seed simulations were completed, consisting of three lignocellulosic components, four nominal modification levels, and three velocity seeds. Seed-level mean interaction energies were calculated from the second half of each trajectory and then analyzed using replica-level statistics, relative strengthening, robustness classification, and exploratory ANOVA-Tukey testing. The results showed component-specific responses. Cellulose exhibited the strongest pristine interaction energy (-86.71 +/- 0.38 kcal/mol) and only moderate strengthening at Plasma15 (+5.92%) with relatively high seed-level variability. Hemicellulose showed robust strengthening at Plasma10 and Plasma15, with relative increases of approximately 13.5%. Lignin showed the clearest high-modification response, with Plasma15 producing -62.68 +/- 2.53 kcal/mol and 15.04% strengthening relative to pristine. Exploratory ANOVA confirmed a significant modification effect only for lignin. We suggest that independent-seed uncertainty analysis provides a more conservative basis for interpreting plasma-inspired lignocellulose-CSH adhesion.
