ArticleRSC advances2025
Interactions of ions and odorant molecules with graphene-based nanostructures in synthetic urine: a molecular dynamics exploration.
Article in RSC advances, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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3 authors.
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Abstract
Odor control is a burning question in many practical applications, especially in hygiene products. At present, there is a lack of understanding of how odorant molecules interact or adsorb on solid surfaces in complex solutions like urine. In this work, we have used Molecular Dynamics (MD) simulations to investigate the interaction of the odorant molecule, p-cresol at concentrations relevant to human urine (500-100 pm) on carbon surfaces. The carbon surface was modelled simply as a graphene sheet. Moreover, the graphene sheet was edge functionalized with carboxylic groups, hydroxylic and epoxy groups on its basal plane to mimic the surface chemistry of oxidized active carbon. Charged graphene surfaces were created by deprotonating either 50% or 100% of functional groups, corresponding to experimentally determined charge at various pH values. The MD simulation results showed that PO
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