Theoretical Study of Diffusion Flow of Neurotransmitters Through Single-Wall Armchair(10,10) and Zigzag(18,0) Carbon Nanotubes

Abstract

Neurotransmitters are the compounds which allow the transmission of signals from one neuron to the next across synapses. They are brain chemicals that communicate information throughout brain and body. Theoretically, the diffusion flow of neurotransmitters through the Armchair(10,10) and Zigzag(18,0) carbon nanotubes facilitate the possibility of neurotransmitters sampling from the neuron synapses (in neurochemistry) to determine the changes of these important compounds in diseases. Theoretically, considering the dimensions of the selected single-wall carbon nanotubes (SWCNT), it is possible to use SWCNT for neurotransmitters sampling in neuron synapses appropriate positions. To investigate the movement of polyatomic molecular species through carbon nanotubes, the diffusion flow of neurotransmitters (epinephrine, acetylcholine, norepinephrine, serotonin and dopamine) molecules were modeled through single-walled carbon nanotubes [Armchair(10,10) and Zigzag(18,0)] while in this modeling, the study of the dynamic flow is done with the nanometer-scale analogue of macroscopic scale fluid flow through pipes. The selected method was B3LYP/6-31G* to optimize the neurotransmitters (epinephrine, acetylcholine, norepinephrine, serotonin, and dopamine 1–5) and MMFF94 method (molecular mechanics) included the same diameters and lengths of nanotubes and helical structures in this modeling. Different aspects were considered and discussed.