Grand-Reaction Method for Simulations of Ionization Equilibria Coupled to Ion Partitioning
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F20%3A10419517" target="_blank" >RIV/00216208:11310/20:10419517 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=7IS7y5PVXT" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=7IS7y5PVXT</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.macromol.0c00260" target="_blank" >10.1021/acs.macromol.0c00260</a>
Alternative languages
Result language
angličtina
Original language name
Grand-Reaction Method for Simulations of Ionization Equilibria Coupled to Ion Partitioning
Original language description
We developed a new method for coarse-grained simulations of acid-base equilibria in a system coupled to a reservoir at a given pH and concentration of added salt, that we term the Grand-reaction method. More generally, it can be used for simulations of any reactive system coupled to a reservoir of a known composition. Conceptually, it can be regarded as an extension of the reaction ensemble, combining explicit simulations of reactions within the system and Grand-canonical exchange of particles with the reservoir. To demonstrate its strength, we applied our method to a solution of weak polyelectrolytes in equilibrium with a reservoir. Our results show that the ionization and swelling of a weak polyelectrolyte are affected by the Donnan effect due to the partitioning of ions and by the polyelectrolyte effect due to electrostatic repulsion along the chain. Both effects lead to a similar shift in ionization and swelling as a function of pH, albeit for different physical reasons. By comparison with published results, we showed that neglecting one or the other effect may lead to erroneous predictions or misinterpretations of results. In contrast, the Grand-reaction method accounts for both effects on the results and allows us to quantify them. Finally, we outline possible extensions and generalizations of the method and provide a set of guidelines for its safe application by a broad community of users.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10404 - Polymer science
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Macromolecules
ISSN
0024-9297
e-ISSN
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Volume of the periodical
53
Issue of the periodical within the volume
8
Country of publishing house
US - UNITED STATES
Number of pages
14
Pages from-to
3007-3020
UT code for WoS article
000529885700026
EID of the result in the Scopus database
2-s2.0-85083847452