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Context <p>Sulphur mustard (SM) is a highly toxic chemical warfare agent whose adsorption and immobilization on advanced materials are critical for protection, sensing, and decontamination technologies. Graphene (G) and graphene oxide (GOX) have attracted considerable interest for such applications, yet their molecular-level interactions with SM remain poorly understood due to experimental limitations. In this work, the conformational behaviour, adsorption thermodynamics, and dynamics of SM on G and GOX surfaces were investigated. The results reveal that GOX induces a pronounced shift in SM conformational populations toward gauche rotamers, in contrast to vacuum and G environments. Potential of mean force calculations demonstrate spontaneous adsorption on both surfaces, with significantly stronger binding on GOX (− 13.9&#xa0;kcal/mol) compared to G (− 9.4&#xa0;kcal/mol). GOX also markedly reduces SM mobility, indicating enhanced immobilization driven by stronger van der Waals interactions and hydrogen bonding with less stable conformers.</p> Methods <p>Classical molecular dynamics simulations were combined with quantum mechanical calculations to study SM adsorption on G and GOX surfaces. The OPLS force field was refined to reproduce MP2/aug-cc-pVDZ potential energy surfaces for key C–C and C–S dihedral rotations in SM. Gas-phase and surface simulations were performed in the canonical ensemble at 298&#xa0;K using the NAMD package. Free energy profiles were obtained via umbrella sampling and weighted histogram analysis. Structural, energetic, hydrogen-bonding, diffusion, and orientational analyses were carried out to characterize SM behaviour near the surfaces.</p>

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Atomistic simulation of sulfur mustard adsorption on graphene and graphene oxide: Conformational, structural, and energetic properties

  • 期刊论文

  • 发表日期：

    2026年6月24日

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  • Ali Khanlarkhani

摘要

Context

Sulphur mustard (SM) is a highly toxic chemical warfare agent whose adsorption and immobilization on advanced materials are critical for protection, sensing, and decontamination technologies. Graphene (G) and graphene oxide (GOX) have attracted considerable interest for such applications, yet their molecular-level interactions with SM remain poorly understood due to experimental limitations. In this work, the conformational behaviour, adsorption thermodynamics, and dynamics of SM on G and GOX surfaces were investigated. The results reveal that GOX induces a pronounced shift in SM conformational populations toward gauche rotamers, in contrast to vacuum and G environments. Potential of mean force calculations demonstrate spontaneous adsorption on both surfaces, with significantly stronger binding on GOX (− 13.9 kcal/mol) compared to G (− 9.4 kcal/mol). GOX also markedly reduces SM mobility, indicating enhanced immobilization driven by stronger van der Waals interactions and hydrogen bonding with less stable conformers.

Methods

Classical molecular dynamics simulations were combined with quantum mechanical calculations to study SM adsorption on G and GOX surfaces. The OPLS force field was refined to reproduce MP2/aug-cc-pVDZ potential energy surfaces for key C–C and C–S dihedral rotations in SM. Gas-phase and surface simulations were performed in the canonical ensemble at 298 K using the NAMD package. Free energy profiles were obtained via umbrella sampling and weighted histogram analysis. Structural, energetic, hydrogen-bonding, diffusion, and orientational analyses were carried out to characterize SM behaviour near the surfaces.