Ion-Specific Effects on Ion and Polyelectrolyte Solvation
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2024-08-01
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en
Pages
11
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ChemPhysChem, Volume 25, issue 15
Abstract
Ion-specific effects on aqueous solvation of monovalent counter ions, Na (Formula presented.), K (Formula presented.), Cl (Formula presented.), and Br (Formula presented.), and two model polyelectrolytes (PEs), poly(styrene sulfonate) (PSS) and poly(diallyldimethylammonium) (PDADMA) were here studied with ab initio molecular dynamics (AIMD) and classical molecular dynamics (MD) simulations based on the OPLS-aa force-field which is an empirical fixed point-charge force-field. Ion-specific binding to the PE charge groups was also characterized. Both computational methods predict similar response for the solvation of the PEs but differ notably in description of ion solvation. Notably, AIMD captures the experimentally observed differences in Cl (Formula presented.) and Br (Formula presented.) anion solvation and binding with the PEs, while the classical MD simulations fail to differentiate the ion species response. Furthermore, the findings show that combining AIMD with the computationally less costly classical MD simulations allows benefiting from both the increased accuracy and statistics reach.Description
Publisher Copyright: © 2024 The Authors. ChemPhysChem published by Wiley-VCH GmbH.
Keywords
ab initio molecular dynamics, molecular modelling, poly(diallyldimethylammonium), poly(styrene sulfonate), polyelectrolyte
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Citation
Kastinen, T, Batys, P, Tolmachev, D, Laasonen, K & Sammalkorpi, M 2024, ' Ion-Specific Effects on Ion and Polyelectrolyte Solvation ', ChemPhysChem, vol. 25, no. 15, e202400244 . https://doi.org/10.1002/cphc.202400244