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. 2026 Oct 14;658(8136):650–657. doi: 10.1038/s41586-026-11141-y

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© The Author(s) 2026

Open Access This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License, which permits any non-commercial use, sharing, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if you modified the licensed material. You do not have permission under this licence to share adapted material derived from this article or parts of it. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by-nc-nd/4.0/.

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Extended Data Fig. 8 — a, Surface density distributions of exposed functional groups for different polymer systems. Functional groups are defined as atoms or motifs located within 4 Å of the WCI. Representative groups include Cl atoms for PVC, the two oxygen atoms (COOR) for PET and PMMA, and aromatic ring centroids for PS. Results obtained using OPLS-AA/SPC/E for PMMA, PET, PVC, and PS, and OPLS-AA/C-GeM for PMMA and PVC are shown for comparison. The narrow distributions indicate minimal fluctuation in surface composition, consistent with a structurally stable interface. b, Probability distributions of undercoordinated hydroxide ions as a function of distance to WCI for water-PE, water-PVC, and water-PMMA systems. The distributions reveal that undercoordinated hydroxide ions in water-PE are more broadly distributed and extend closer to the interface, whereas in PMMA they are shifted further away from the interface. PVC exhibits intermediate behavior between the two systems. c-e, Time-resolved VIE distributions of interfacial hydroxide at the water–polymer interface for (c) PE, (d) PVC, and (e) PMMA over a 2 ns simulation. Each curve corresponds to a 500 ps trajectory segment (0–0.5 ns, 0.5–1.0 ns, 1.0–1.5 ns, and 1.5–2.0 ns), with configurations sampled every 5 ps. The overall consistency of the distributions across successive segments indicates that the VIE statistics are well converged over the simulation timescale.