Comparing water-mediated hydrogen-bonding in different polyelectrolyte complexes

Tutkimustuotos: Lehtiartikkeli

Standard

Comparing water-mediated hydrogen-bonding in different polyelectrolyte complexes. / Batys, Piotr; Kivistö, Samu; Lalwani, Suvesh Manoj; Lutkenhaus, Jodie L.; Sammalkorpi, Maria.

julkaisussa: Soft Matter, Vuosikerta 15, Nro 39, 09.10.2019, s. 7823-7831.

Tutkimustuotos: Lehtiartikkeli

Harvard

APA

Vancouver

Author

Batys, Piotr ; Kivistö, Samu ; Lalwani, Suvesh Manoj ; Lutkenhaus, Jodie L. ; Sammalkorpi, Maria. / Comparing water-mediated hydrogen-bonding in different polyelectrolyte complexes. Julkaisussa: Soft Matter. 2019 ; Vuosikerta 15, Nro 39. Sivut 7823-7831.

Bibtex - Lataa

@article{dab927293f134290abdfec3a0d1af558,
title = "Comparing water-mediated hydrogen-bonding in different polyelectrolyte complexes",
abstract = "All-atom molecular dynamics simulations are used to investigate the polyelectrolyte-specific influence of hydration and temperature on water diffusion in hydrated polyelectrolyte complexes (PECs). Two model PECs were compared: poly(allylamine hydrochloride) (PAH)-poly(sodium 4-styrenesulfonate) (PSS) and poly(diallyldimethylammonium) (PDADMA)-poly(acrylic acid) (PAA). The findings show that the strength of the hydrogen bonding i.e. polyelectrolyte water interaction has enormous influence on the water mobility, which has implications for PEC structure and properties. A 10-fold difference in the average water diffusion coefficient between PAH-PSS and PDADMA-PAA PECs at the same hydration level is observed. The vast majority of the water molecules hydrating the PDADMA-PAA PECs, for hydrations in the range of 26-38 wt{\%}, are effectively immobilized, whereas for PAH-PSS PECs the amount of immobilized water decreases with hydration. This points to the polyelectrolyte-specific character of the PE-water hydrogen bonding relationship with temperature. PAA-water hydrogen bonds are found to be significantly less sensitive to temperature than for PSS-water. The polyelectrolyte-water interactions, investigated via radial distribution function, hydrogen bond distance and angle distributions, are connected with resulting structure of the PECs. The PDADMA-PAA and PAH-PSS PECs are prepared experimentally and the states of water at different hydration levels is determined using differential scanning calorimetry (DSC). Experiments confirm the differences between PDADMA-PAA and PAH-PSS PECs observed in the theoretical modelling. The results suggest that the initial predictions of the PEC's bonding with water can be based on simple molecular-level considerations.",
author = "Piotr Batys and Samu Kivist{\"o} and Lalwani, {Suvesh Manoj} and Lutkenhaus, {Jodie L.} and Maria Sammalkorpi",
year = "2019",
month = "10",
day = "9",
doi = "10.1039/c9sm01193e",
language = "English",
volume = "15",
pages = "7823--7831",
journal = "Soft Matter",
issn = "1744-683X",
number = "39",

}

RIS - Lataa

TY - JOUR

T1 - Comparing water-mediated hydrogen-bonding in different polyelectrolyte complexes

AU - Batys, Piotr

AU - Kivistö, Samu

AU - Lalwani, Suvesh Manoj

AU - Lutkenhaus, Jodie L.

AU - Sammalkorpi, Maria

PY - 2019/10/9

Y1 - 2019/10/9

N2 - All-atom molecular dynamics simulations are used to investigate the polyelectrolyte-specific influence of hydration and temperature on water diffusion in hydrated polyelectrolyte complexes (PECs). Two model PECs were compared: poly(allylamine hydrochloride) (PAH)-poly(sodium 4-styrenesulfonate) (PSS) and poly(diallyldimethylammonium) (PDADMA)-poly(acrylic acid) (PAA). The findings show that the strength of the hydrogen bonding i.e. polyelectrolyte water interaction has enormous influence on the water mobility, which has implications for PEC structure and properties. A 10-fold difference in the average water diffusion coefficient between PAH-PSS and PDADMA-PAA PECs at the same hydration level is observed. The vast majority of the water molecules hydrating the PDADMA-PAA PECs, for hydrations in the range of 26-38 wt%, are effectively immobilized, whereas for PAH-PSS PECs the amount of immobilized water decreases with hydration. This points to the polyelectrolyte-specific character of the PE-water hydrogen bonding relationship with temperature. PAA-water hydrogen bonds are found to be significantly less sensitive to temperature than for PSS-water. The polyelectrolyte-water interactions, investigated via radial distribution function, hydrogen bond distance and angle distributions, are connected with resulting structure of the PECs. The PDADMA-PAA and PAH-PSS PECs are prepared experimentally and the states of water at different hydration levels is determined using differential scanning calorimetry (DSC). Experiments confirm the differences between PDADMA-PAA and PAH-PSS PECs observed in the theoretical modelling. The results suggest that the initial predictions of the PEC's bonding with water can be based on simple molecular-level considerations.

AB - All-atom molecular dynamics simulations are used to investigate the polyelectrolyte-specific influence of hydration and temperature on water diffusion in hydrated polyelectrolyte complexes (PECs). Two model PECs were compared: poly(allylamine hydrochloride) (PAH)-poly(sodium 4-styrenesulfonate) (PSS) and poly(diallyldimethylammonium) (PDADMA)-poly(acrylic acid) (PAA). The findings show that the strength of the hydrogen bonding i.e. polyelectrolyte water interaction has enormous influence on the water mobility, which has implications for PEC structure and properties. A 10-fold difference in the average water diffusion coefficient between PAH-PSS and PDADMA-PAA PECs at the same hydration level is observed. The vast majority of the water molecules hydrating the PDADMA-PAA PECs, for hydrations in the range of 26-38 wt%, are effectively immobilized, whereas for PAH-PSS PECs the amount of immobilized water decreases with hydration. This points to the polyelectrolyte-specific character of the PE-water hydrogen bonding relationship with temperature. PAA-water hydrogen bonds are found to be significantly less sensitive to temperature than for PSS-water. The polyelectrolyte-water interactions, investigated via radial distribution function, hydrogen bond distance and angle distributions, are connected with resulting structure of the PECs. The PDADMA-PAA and PAH-PSS PECs are prepared experimentally and the states of water at different hydration levels is determined using differential scanning calorimetry (DSC). Experiments confirm the differences between PDADMA-PAA and PAH-PSS PECs observed in the theoretical modelling. The results suggest that the initial predictions of the PEC's bonding with water can be based on simple molecular-level considerations.

UR - http://www.scopus.com/inward/record.url?scp=85073126168&partnerID=8YFLogxK

U2 - 10.1039/c9sm01193e

DO - 10.1039/c9sm01193e

M3 - Article

VL - 15

SP - 7823

EP - 7831

JO - Soft Matter

JF - Soft Matter

SN - 1744-683X

IS - 39

ER -

ID: 38061264