Computational insights into carbon nanocones as sorption materials for nerve agent

Haziri, Veton (author of introduction, etc.), Berisha, Avni (author), Bohinc, Klemen (author)

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.

• Language: English
• Keywords: carbon nanocones, nerve agents, Novichok, adsorption, chemical defense, density functional theory (DFt)
• Work type: Article
• Typology: 1.01 - Original Scientific Article
• Organization: ZF - Faculty of Health Sciences
• Publication status: Published
• Publication version: Version of Record
• Publication date: 01.03.2026
• Year: 2026
• Number of pages: 13 str.
• Numbering: Vol. 10, iss. 2, art. 26
• PID: 20.500.12556/RUL-182595
• UDC: 544.72
• ISSN on article: 2504-5377
• DOI: 10.3390/colloids10020026
• COBISS.SI-ID: 278523139
• Publication date in RUL: 18.05.2026

Record is a part of a journal

• Title: Colloids and interfaces
• Shortened title: Colloids interfaces
• Publisher: MDPI AG
• ISSN: 2504-5377
• COBISS.SI-ID: 529756185

Licences

• License: CC BY 4.0, Creative Commons Attribution 4.0 International
• Link: http://creativecommons.org/licenses/by/4.0/
• Description: This is the standard Creative Commons license that gives others maximum freedom to do what they want with the work as long as they credit the author.

Projects

• Funder: ARIS - Slovenian Research and Innovation Agency
• Project number: P3-0388-2022
• Name: Mehanizmi varovanja zdravja