Ion-Specific Effects on Ion and Polyelectrolyte Solvation

Tuuva Kastinen; Piotr Batys; Dmitry Tolmachev; Kari Laasonen; Maria Sammalkorpi

doi:10.1002/cphc.202400244

Ion-Specific Effects on Ion and Polyelectrolyte Solvation

Tuuva Kastinen
, Piotr Batys
, Dmitry Tolmachev
, Kari Laasonen
, Maria Sammalkorpi^*

^*Tämän työn vastaava kirjoittaja

Tutkimustuotos: Artikkeli › Tieteellinen › vertaisarvioitu

3 Sitaatiot (Scopus)

8 Lataukset (Pure)

Abstrakti

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.

Alkuperäiskieli	Englanti
Artikkeli	e202400244
Julkaisu	ChemPhysChem
Vuosikerta	25
Numero	15
DOI - pysyväislinkit	https://doi.org/10.1002/cphc.202400244
Tila	Julkaistu - 1 elok. 2024
OKM-julkaisutyyppi	A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Rahoitus

This work is supported by the Academy of Finland through its Centres of Excellence Programme (2022–2029, LIBER) under project no. 346111 and 364205 (M.S.) and Academy of Finland project no. 359180 (M.S), Novo Nordisk Foundation under project no. NNF22OC0074060 (M.S.), Finnish Cultural Foundation (T.K.), and National Science Centre, Poland under Grant No. 2018/31/D/ST5/01866 (P.B.). We are grateful for the support by the FinnCERES Materials Bioeconomy Ecosystem. Computational resources by CSC IT Centre for Finland, Poland's high-performance computing infrastructure PLGrid (HPC Centers: ACK Cyfronet AGH), grant no. PLG/2023/016229, and RAMI – RawMatters Finland Infrastructure are also gratefully acknowledged.

Rahoittajat	Rahoittajan numero
Suomen Kulttuurirahasto
Novo Nordisk Fonden	NNF22OC0074060
Strategic Research Council at the Research Council of Finland	346111, 2022–2029, 364205, 359180
CSC IT Centre for Finland	PLG/2023/016229
Narodowe Centrum Nauki	2018/31/D/ST5/01866

Julkaisufoorumi-taso

Jufo-taso 1

!!ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Physical and Theoretical Chemistry

Pääsy asiakirjaan

10.1002/cphc.202400244Lisenssi: CC BY

Kastinen - Ion‐Specific Effects on Ion and Polyelectrolyte SolvationFinal published version, 5,16 MBLisenssi: CC BY

https://urn.fi/URN:NBN:fi:tuni-202408208189Lisenssi: CC BY

Siteeraa tätä

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title = "Ion-Specific Effects on Ion and Polyelectrolyte Solvation",

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.",

keywords = "ab initio molecular dynamics, molecular modelling, poly(diallyldimethylammonium), poly(styrene sulfonate), polyelectrolyte",

author = "Tuuva Kastinen and Piotr Batys and Dmitry Tolmachev and Kari Laasonen and Maria Sammalkorpi",

note = "Publisher Copyright: {\textcopyright} 2024 The Authors. ChemPhysChem published by Wiley-VCH GmbH.",

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doi = "10.1002/cphc.202400244",

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TY - JOUR

T1 - Ion-Specific Effects on Ion and Polyelectrolyte Solvation

AU - Kastinen, Tuuva

AU - Batys, Piotr

AU - Tolmachev, Dmitry

AU - Laasonen, Kari

AU - Sammalkorpi, Maria

PY - 2024/8/1

Y1 - 2024/8/1

N2 - 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.

AB - 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.

KW - ab initio molecular dynamics

KW - molecular modelling

KW - poly(diallyldimethylammonium)

KW - poly(styrene sulfonate)

KW - polyelectrolyte

U2 - 10.1002/cphc.202400244

DO - 10.1002/cphc.202400244

M3 - Article

AN - SCOPUS:85196358682

SN - 1439-4235

VL - 25

JO - ChemPhysChem

JF - ChemPhysChem

IS - 15

M1 - e202400244

ER -

Ion-Specific Effects on Ion and Polyelectrolyte Solvation

Abstrakti

Rahoitus

Julkaisufoorumi-taso

!!ASJC Scopus subject areas

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