Structure and Dynamics of Adsorbed Dopamine on Solvated Carbon Nanotubes and in a CNT Groove.

ABSTRACT: Advanced carbon microelectrodes, including many carbon-nanotube (CNT)-based electrodes, are being developed for the in vivo detection of neurotransmitters such as dopamine (DA). Our prior simulations of DA and dopamine-o-quinone (DOQ) on pristine, flat graphene showed rapid surface diffusion for all adsorbed species, but it is not known how CNT surfaces affect dopamine adsorption and surface diffusivity. In this work, we use molecular dynamics simulations to investigate the adsorbed structures and surface diffusion dynamics of DA and DOQ on CNTs of varying curvature and helicity. In addition, we study DA dynamics in a groove between two aligned CNTs to model the spatial constraints at the junctions within CNT assemblies. We find that the adsorbate diffusion on a solvated CNT surface

SUBMITTER: Jia Q 

PROVIDER: S-EPMC9228466 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature