title: Water response to intense electric fields: A molecular dynamics study.
abstract: This paper investigated polarization properties of water molecules in close proximity to an ionic charge in the presence of external electric fields by using an approach based on simulations at the atomic level. We chose sodium and chloride ions in water as examples of dilute ionic solutions and used molecular dynamics simulations to systematically investigate the influence of an external static electric field on structural, dipolar, and polarization properties of water near charged ions. Results showed that a threshold electric field higher than 10(8) V/m is needed to affect water polarization and increase mean dipole moment of water molecules close to the ion. A similar threshold holds for water permittivity profiles, although a field 10× higher is needed to ensure that water permittivity is almost constant independently of the position close to the ion. Electric fields of such intensities can greatly enhance polarizability of water in hydration shells around ions.
authors: Department of Information Engineering, Electronics and Telecommunications (DIET), Italian Inter-University Center of Electromagnetic Fields and Biosystems (ICEmB), "La Sapienza" University of Rome, Italy.
authors: Paolo
authors: P
authors: Marracino
authors: Department of Information Engineering, Electronics and Telecommunications (DIET), Italian Inter-University Center of Electromagnetic Fields and Biosystems (ICEmB), "La Sapienza" University of Rome, Italy.
authors: Micaela
authors: M
authors: Liberti
authors: Department of Information Engineering, Electronics and Telecommunications (DIET), Italian Inter-University Center of Electromagnetic Fields and Biosystems (ICEmB), "La Sapienza" University of Rome, Italy.
authors: Guglielmo
authors: G
authors: d'Inzeo
authors: Department of Information Engineering, Electronics and Telecommunications (DIET), Italian Inter-University Center of Electromagnetic Fields and Biosystems (ICEmB), "La Sapienza" University of Rome, Italy.
authors: Francesca
authors: F
authors: Apollonio
mesh_terms: D002712:Chlorides / Q000737:chemistry; D004574:Electromagnetic Fields; D007477:Ions / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D012964:Sodium / Q000737:chemistry; D014867:Water / Q000737:chemistry*
chemical_list: D002712:Chlorides; D007477:Ions; D014867:Water; D012964:Sodium
keywords: electrostatics; hydration shell; molecular simulations; permittivity; water solutions