Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 43, Issue 4, Pages 1048-1055Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2008.02.020
Keywords
Molecular dynamics simulation; Magnetic field; Aqueous electrolyte solution; Hydrogen bonds; Radial distribution function; Diffusion coefficient
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Molecular dynamics simulations are performed to investigate the effects of magnetic fields with intensities of 1-10 T on aqueous NaCl electrolyte solutions at 298 K. The simulations employ the F3C (flexible three centered) water model and investigate electrolyte solutions with both low (1 M) and high (5 M) NaCl concentrations. The results show that the self-diffusion coefficient of the water molecules decreases in a low-concentration solution as the magnetic field intensity is increased, but increases in a high-concentration solution. The magnetic field enhances the mobility of the Na+ and Cl- ions in both low- and high-concentration solutions. The average number of hydrogen bonds increases when the magnetic field is applied to pure water or to a solution with a low NaCl concentration, but decreases in a solution with a high-concentration. The results show that the enhanced mobility of the ions under a magnetic field causes serious damage to the hydrogen bond network in the high-concentration solution. Conversely, in the low-concentration solution, the structural behavior is dominated by the properties of the water molecules, and hence the hydrogen bonding ability is enhanced as the magnetic field is increased. (C) 2008 Elsevier B.V. All rights reserved.
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