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How polarization damping affects ion solvation dynamics

Guàrdia, Elvira and Calvo, Ausias March and Masia, Marco (2012) How polarization damping affects ion solvation dynamics. Theoretical Chemistry Account, Vol. 131 . eISSN 1432-2234. Article.

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DOI: 10.1007/s00214-012-1152-8


In a recent paper (Sala et al. in J Chem Phys 133:234101, 2010), static properties of chloride in water have been addressed using a polarizable force field and by adding screening functions to damp short-range electrostatic interactions. In this contribution, we further explore the impact of damping polarizable interactions on system dynamics. To this end, results from Car–Parrinello molecular dynamics simulations have been used as benchmark for assessing the impact of damping schemes on the ion solvation dynamics of chloride in water. The results are of general validity, and the methodology could be easily implemented in all methods used to include polarization.

Item Type:Article
ID Code:8463
Uncontrolled Keywords:Polarization, force field, damping, Car–Parrinello, ion solvation dynamics
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01-a Nuovi Dipartimenti dal 2012 > Chimica e Farmacia
Additional Information:Published as part of the special collection of articles: From quantum mechanics to force fields: new methodologies for the classical simulation of complex systems.
Deposited On:12 Dec 2012 09:37

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