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

Journal Article · Mon Jun 15 00:00:00 EDT 2009 · Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics (Print)

DOI:https://doi.org/10.1103/PHYSREVE.79.061801· OSTI ID:21308708

Ostwal, Mayur M; Sahimi, Muhammad; Tsotsis, Theodore T ^[1]

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1. Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-1211 (United States)

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. The computed activation energies for the diffusion of water molecules in the polymers also compare well with what has been reported in the literature. The results demonstrate the potential of conducting polyaniline for water harvesting from air.

• OSTI ID: 21308708
• Journal Information: Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics (Print), Vol. 79, Issue 6; Other Information: DOI: 10.1103/PhysRevE.79.061801; (c) 2009 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1539-3755
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ACTIVATION ENERGY
ADSORPTION
AIR
HYDROBROMIC ACID
HYDROCHLORIC ACID
ISOTHERMS
MOLECULAR DYNAMICS METHOD
POLYMERS
SIMULATION
WATER
WATER VAPOR