How polarization damping affects ion solvation dynamics |
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Authors: | Elvira?Guàrdia Ausias?March?Calvo Email author" target="_blank">Marco?MasiaEmail author |
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Institution: | 1.Departament de Física i Enginyeria Nuclear,Universitat Politècnica de Catalunya,Barcelona,Spain;2.Dipartimento di Chimica, Istituto Officina dei Materiali del CNR, UOS SLACS,Università degli Studi di Sassari,Sassari,Italy |
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Abstract: | 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. |
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