Regimes of electrostatic collapse of a highly charged polyelectrolyte in a poor solvent

Anvy Moly Tom, Satyavani Vemparala, R. Rajesh, Nikolai V. Brilliantov

Результат исследований: Вклад в журналСтатьярецензирование

13 Цитирования (Scopus)


We perform extensive molecular dynamics simulations of a highly charged, collapsed, flexible polyelectrolyte chain in a poor solvent for the case when the electrostatic interactions, characterized by the reduced Bjerrum length ℲB, are strong. We find the existence of several sub-regimes in the dependence of the gyration radius of the chain Rg on ℲB characterized by Rg ∼ Ⅎ−γB. In contrast to a good solvent, the exponent γ for a poor solvent crucially depends on the size and valency of the counterions. To explain the different sub-regimes, we generalize the existing counterion fluctuation theory by including a more complete account of all possible volume interactions in the free energy of the polyelectrolyte chain. We also show that the presence of condensed counterions modifies the effective attraction among the chain monomers and modulates the sign of the second virial coefficient under poor solvent conditions.

Язык оригиналаАнглийский
Страницы (с-по)1862-1872
Число страниц11
ЖурналSoft Matter
Номер выпуска9
СостояниеОпубликовано - 2017
Опубликовано для внешнего пользованияДа


Подробные сведения о темах исследования «Regimes of electrostatic collapse of a highly charged polyelectrolyte in a poor solvent». Вместе они формируют уникальный семантический отпечаток (fingerprint).