Water Diffusion in Carbon Nanotubes for Rigid and Flexible Models

BHS Mendonça and EE de Moraes and RJC Batista and AB de Oliveira and MC Barbosa and H Chacham, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 9769-9778 (2023).

DOI: 10.1021/acs.jpcc.3c00490

We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that the number of the hydrogen bonds that water forms depends on the structure of the nanotube, directly affecting the diffusion of water. The simulation results reveal that, due to the hydrophobic nature of carbon nanotubes and the degrees of freedom imposed by the water force fields, water molecules tend to avoid the surface of the carbon nanotube. This junction of variables plays a central role in the diffusion of water, mainly in narrow and/or deformed nanotubes, governing the mobility of confined water in a nontrivial way, where the greater the degree of freedom of the water force field, the smaller mobility it will have in confinement as we limit the competition between area and volume and it no longer plays the unique role in changing water diffusivity.

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