Simulation Study of Structural, Transport, and Thermodynamic Properties of TIP4P/2005 Water in Single-Walled Carbon Nanotubes

• Published in: The journal of physical chemistry. B 2012-01, Vol.116 (2), p.751-762
• Main Authors: Guse, Christa, Hentschke, Reinhard
• Format: Article
• Language: English
• Subjects: B: Macromolecules, Soft Matter; Confining; Constants; Density; Diffusion; Networks; Single wall carbon nanotubes; Thermodynamic properties; Transport
• ISSN: 1520-6106; 1520-5207
• DOI: 10.1021/jp210193w

Because carbon nanotubes lack a strong interaction with water, its hydrogen bond network is altered mainly by the confining geometry alone, allowing one to study its influence on the structure of water. Here structural, transport, and thermodynamic properties are investigated for TIP4P/2005 water confined in single-walled carbon nanotubes, possessing diameters from 11 to 50 Å. Temperatures range from 220 to 600 K for the two pressures studied, 1 and 1000 atm. The results, based on grand canonical Monte Carlo techniques, include heats of adsorption, temperature and diameter dependent densities, density profiles, diffusion constants, and pressure tensor components. The main findings comprise the suppression of the density maximum in tubes with diameters below 50–25 Å, indicating that structures responsible for this anomaly are of comparable size. Furthermore the axial pressure can be described within the continuum limit with deviations only appearing for diameters below 20 Å. The diffusion constants are similar to that of bulk water, demonstrating that the agility of the hydrogen bond network is preserved in the confining geometries considered here.