The development of semiconducting single-walled carbon nanotubes (SWCNTs) for gas phase sensors is hindered by their lack of specific recognition features necessary for discriminating between structurally similar volatile molecules. To address this, we investigated the use of aromatic-group decorated monosaccharides, which maintain the stereochemistry of polysaccharides, as a recognition layer for SWCNTs. This study focuses on the enantioselective properties of these novel sensing devices, particularly their response to limonene enantiomers. Using all-atom molecular dynamics simulations, we explored the interactions and mechanisms that underlie the chiral selectivity of the sensors. Our simulations revealed how the unique stereochemistry of the aromatic-group decorated galactoside interacts with different enantiomers, providing a molecular-level understanding of the sensing process. This work highlights the critical role of molecular simulations in designing and optimizing SWCNT-based chemoresistive sensors for enantioselective detection.
We acknowledge funding by the European Union Horizon Europe EIC Pathfinder Open project “Smart Electronic Olfaction for Body Odor Diagnostics” (SMELLODI, grant agreement ID: 101046369).
The development of semiconducting single-walled carbon nanotubes (SWCNTs) for gas phase sensors is hindered by their lack of specific recognition features necessary for discriminating between structurally similar volatile molecules. To address this, we investigated the use of aromatic-group decorated monosaccharides, which maintain the stereochemistry of polysaccharides, as a recognition layer for SWCNTs. This study focuses on the enantioselective properties of these novel sensing devices, particularly their response to limonene enantiomers. Using all-atom molecular dynamics simulations, we explored the interactions and mechanisms that underlie the chiral selectivity of the sensors. Our simulations revealed how the unique stereochemistry of the aromatic-group decorated galactoside interacts with different enantiomers, providing a molecular-level understanding of the sensing process. This work highlights the critical role of molecular simulations in designing and optimizing SWCNT-based chemoresistive sensors for enantioselective detection.
We acknowledge funding by the European Union Horizon Europe EIC Pathfinder Open project “Smart Electronic Olfaction for Body Odor Diagnostics” (SMELLODI, grant agreement ID: 101046369).
