20.500.12556/RUL-182595 Computational insights into carbon nanocones as sorption materials for nerve agent The dangerous potential of chemical warfare requires immediate development of new materials capable of detecting and efficiently adsorbing the toxic nerve agents VX and Novichok (A-234). The current adsorbents fail to achieve sufficient detection efficiency and specific binding capabilities. Our research, conducted through advanced computational modeling, predicts that carbon nanocones (CNCs) could function as effective molecular traps for these toxic substances. The research combines density functional theory (DFT) with molecular dynamics (MD) and Monte Carlo (MC) simulations to explain the basic principles of molecular trapping by these agents. The nanocone shape produces two distinct and selective binding areas. MC shows preferential trapping VX molecules within the internal concave surface (P1), while A-234 molecules are strongly adsorbed on the external convex surface (P2). Docking results complement this by showing that A-234 exhibits stronger single-molecule binding on the more open surface, consistent with its preference for P2. The nanocone captures molecules through van der Waals forces, which produce measurable electronic changes that modify its electronic signature. The research demonstrates that carbon nanocones represent a promising candidate material for the future development of chemical defense systems, potentially including sensitive detection systems and advanced filtration technologies. carbon nanocones nerve agents Novichok adsorption chemical defense density functional theory (DFt) true false true Angleški jezik Ni določen Članek v reviji 2026-05-18 14:10:46 2026-05-18 14:10:48 2026-05-19 04:36:19 0000-00-00 00:00:00 2026 0 0 13 str. iss. 2, art. 26 Vol. 10 Mar. 2026 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 2026-03-01 544.72 2504-5377 10.3390/colloids10020026 278523139 colloids-10-00026_(6).pdf colloids-10-00026_(6).pdf 1 1BB129B2314E37C1910A833ACF3070E2 0ad3664568f045b426cb2e796a67540a4076bc2092eeda105a1a4ca391ca7831 82adec5a-52b2-11f1-b0ab-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=233996 https://www.mdpi.com/2504-5377/10/2/26 1 4b012ba7-52b2-11f1-b0ab-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=233995 Zdravstvena fakulteta 0 0 0