Ion and Site Correlations of Charge Regulating Surfaces : A Simple and Accurate Theory
Trulsson, Martin LU
(2023)
In Langmuir
39(22).
p.7642-7647
- Abstract
Charge regulation is fundamental in most chemical, geochemical, and biochemical systems. Various mineral surfaces and proteins are well-known to change their charge state as a function of the activity of the hydronium ions, that is, the pH. Besides being modulated by the pH, the charge state is sensitive to salt concentration and composition due to screening and ion correlations. Given the importance of electrostatic interactions, a reliable and straightforward theory of charge regulation would be of utmost importance. This Article presents a theory that accounts for salt screening, site, and ion correlations. Our approach shows an impeccable agreement as compared to Monte Carlo simulations and experiments of 1:1 and 2:1 salts. We... (More)
Charge regulation is fundamental in most chemical, geochemical, and biochemical systems. Various mineral surfaces and proteins are well-known to change their charge state as a function of the activity of the hydronium ions, that is, the pH. Besides being modulated by the pH, the charge state is sensitive to salt concentration and composition due to screening and ion correlations. Given the importance of electrostatic interactions, a reliable and straightforward theory of charge regulation would be of utmost importance. This Article presents a theory that accounts for salt screening, site, and ion correlations. Our approach shows an impeccable agreement as compared to Monte Carlo simulations and experiments of 1:1 and 2:1 salts. We furthermore disentangle the relative importance of site-site, ion-ion, and ion-site correlations. Contrary to previous claims, we find that ion-site correlations for the studied cases are subdominant to the two other correlation terms.
(Less)
- author
- Trulsson, Martin
LU
- organization
- publishing date
- 2023-06
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Langmuir
- volume
- 39
- issue
- 22
- pages
- 6 pages
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- pmid:37222186
- scopus:85162191575
- ISSN
- 0743-7463
- DOI
- 10.1021/acs.langmuir.3c00316
- language
- English
- LU publication?
- yes
- id
- 7d1f573d-b718-4fd6-b019-0e665230f56a
- date added to LUP
- 2023-09-15 14:21:38
- date last changed
- 2024-04-19 00:58:06
@article{7d1f573d-b718-4fd6-b019-0e665230f56a,
abstract = {{<p>Charge regulation is fundamental in most chemical, geochemical, and biochemical systems. Various mineral surfaces and proteins are well-known to change their charge state as a function of the activity of the hydronium ions, that is, the pH. Besides being modulated by the pH, the charge state is sensitive to salt concentration and composition due to screening and ion correlations. Given the importance of electrostatic interactions, a reliable and straightforward theory of charge regulation would be of utmost importance. This Article presents a theory that accounts for salt screening, site, and ion correlations. Our approach shows an impeccable agreement as compared to Monte Carlo simulations and experiments of 1:1 and 2:1 salts. We furthermore disentangle the relative importance of site-site, ion-ion, and ion-site correlations. Contrary to previous claims, we find that ion-site correlations for the studied cases are subdominant to the two other correlation terms.</p>}},
author = {{Trulsson, Martin}},
issn = {{0743-7463}},
language = {{eng}},
number = {{22}},
pages = {{7642--7647}},
publisher = {{The American Chemical Society (ACS)}},
series = {{Langmuir}},
title = {{Ion and Site Correlations of Charge Regulating Surfaces : A Simple and Accurate Theory}},
url = {{http://dx.doi.org/10.1021/acs.langmuir.3c00316}},
doi = {{10.1021/acs.langmuir.3c00316}},
volume = {{39}},
year = {{2023}},
}