Water harvesting using a conducting polymer: a study by molecular dynamics simulation.

The results of extensive molecular simulations of adsorption and diffusion of water vapor in polyaniline, made conducting by doping it with HCl or HBr over a broad range of temperatures, are reported. The atomistic model of the polymers was generated using energy minimization, equilibrium molecular dynamics simulations, and two different force fields. The computed sorption isotherms are in excellent agreement with the experimental data.

Molecular dynamics simulation of diffusion and sorption of water in conducting polyaniline.

Energy minimization and molecular dynamics simulations are used to develop, for the first time, atomistic models of HCl- and HBr-doped conducting polyanilines, in order to study diffusion and adsorption of water vapor in the polymers. Various morphological properties of the polymers are computed, including their pair correlation functions that are found to be in good agreement with the experimental data, and their accessible free volumes. Also computed are the sorption isotherms and effective self-diffusivity of water vapor in the polymers.