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. 2023 Jun 23;14:3765. doi: 10.1038/s41467-023-39402-8

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© The Author(s) 2023

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, 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 license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license 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 license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 6 — a Simulation box of the molecular dynamics set up with TTA-MCDFP in water, b TTA-SPDFP in vacuum initial structure and its structure after equilibrium is reached (top and side views). c Same as B this time for TTA-MCDFP in water. d The structure of COFs is characterized by the average curvature plotted for the x-y plane. The color bars show the Gaussian curvature value for the two COFs, the larger the value the larger the curvature. e Radial distribution function of O_R and N₃ atoms of the COF with water. f The conformational change of TTA-MCDFP layers leading to curvature formation in water observed during simulations.