A Molecular Dynamics study of short-chain polyelectrolytes in explicit water: Toward the origin of ion-specific effects

Druchok, Maksym; Hribar-Lee, Barbara; Krienke, Hartmut; Vlachy, Vojko

doi:10.1016/j.cplett.2007.11.024

Cited by 31 publications

(70 citation statements)

References 23 publications

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“…[26][27][28][29] The situation recently encountered with the hydrophobic 12, 12-ionenes seems to differ from the above. Experimental enthalpies of mixing with simple halide salts are all positive this time and decrease from Br − toward F − , i.e.…”

Section: Discussionmentioning

confidence: 85%

“…24,25 Experimental studies were accompanied by molecular dynamics (MD) simulations. 17,[26][27][28][29] The experimental results mentioned above indicate strong deviations from theoretical predictions based on the classical theories of polyelectrolyte solutions. 16,18,19,21,22,25 We mention now in more detail the enthalpies of dilution and mixing, notice that both quantities provide similar physical information, but they carry an opposite sign.…”

Section: -2 Druchok Et Almentioning

confidence: 91%

“…17): ∆H m is mostly negative and decreases in the order F − > Cl − > Br − > I − . Similarly to the above sequence, the counter-ion trends concerning the strength of counter-ion binding to the ionene oligoion, observed in experimental 22,23 and MD simulation data, 17,[26][27][28][29] were: F − (weakest binding) < Cl − < Br − < I − (strongest binding). Very interestingly, the calorimetric (∆H m and ∆H dil ) data for 12, 12-ionenes, presented in our recent study 21 did not follow the above trends.…”

Section: -2 Druchok Et Almentioning

confidence: 99%

“…The ionene monomer concentration was the same as for previous MD studies of 3, 3-and 6, 6-ionene solutions; 17,26,28,29 c(N + ) = 0.14 mol/dm 3 . No additional salt (no co-ions) was present in the system.…”

Section: Simulation and Experimental Detailsmentioning

confidence: 99%

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Counter-ion binding and mobility in the presence of hydrophobic polyions – combining molecular dynamics simulations and NMR

et al. 2016

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Counter-ion binding and mobility in aqueous solutions of partially hydrophobic ionene oligoions is studied here by a combination of all-atomic molecular dynamics (MD) , as well as their mixtures; the latter allowing us to probe counter-ion selectivity of these oligoions. We consolidate both structural and dynamic information, in particular simulated radial distribution functions and average residence times of counter-ions in the vicinity of ionenes and NMR data in the form of counter-ion chemical shift and self-diffusion coefficients. On one hand, previously reported enthalpy of dilution and mixing measurements show a reverse counterion sequence for 12, 12-ionenes with respect to their less hydrophobic 3, 3-and 6, 6-analogues. On the other hand, the current MD and NMR data, reflecting the counter-ion binding tendencies to the ionene chain, give evidence for the same ordering as that observed by MD for 3, 3-ionenes. This is not seen as a contradiction and can be rationalized on the basis of increasing chain hydrophobicity, which has different consequences for enthalpy and ion-binding. The latter is reflecting free energy changes and as such includes both enthalpic and entropic contributions. C 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license

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Section: Discussionmentioning

confidence: 85%

Section: -2 Druchok Et Almentioning

confidence: 91%

Section: -2 Druchok Et Almentioning

confidence: 99%

Section: Simulation and Experimental Detailsmentioning

confidence: 99%

See 2 more Smart Citations

Counter-ion binding and mobility in the presence of hydrophobic polyions – combining molecular dynamics simulations and NMR

et al. 2016

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“…It relates the tendency of oppositely charged ions to spontaneously associate as inner sphere ion pairs in aqueous solution to matching absolute free energies of ion hydration. This is supposed to be due to the fact that the strength of interaction between Advances in Colloid and Interface Science 146 (2009) [42][43][44][45][46][47] the ions and the water molecules is correlated to the strength with which the ion interacts with other ions [8]. With this model an impressive number of phenomena and properties can be described.…”

Section: Introductionmentioning

confidence: 99%