ArticleJournal of molecular modeling2026
Atomistic simulation of sulfur mustard adsorption on graphene and graphene oxide: Conformational, structural, and energetic properties.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
0 citing papers in PubMed.
No citing paper in PubMed yet.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
1 author.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextSulphur 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.
methodsClassical 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.
Indexed as
Identifiers
42340474What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.