Role of Charge Regulation and Fluctuations in the Conformational and Mechanical Properties of Weak Flexible Polyelectrolytes
Abstract
:1. Introduction
2. Charge Regulation and Stretching of Weak Polyelectrolytes
2.1. Minimal Model of a Weak Flexible Polyelectrolyte
2.2. Constant Charge versus Constant-pH Simulations
2.3. Parameters Used in the Simulations
3. Effect of Charge Regulation in the Binding and Conformational Properties at Zero Force
4. Scaling Properties of Mechanical Stretching in the Low Force Regime
5. Influence of Charge Fluctuations in the Intermediate Force Regime
6. Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
Abbreviations
ccMC | constant charge Monte Carlo |
CF | Charge Fluctuation |
CR | Charge Regulation |
LPEI | Linear PolyEthylenImine |
LR | Long Range |
MC | Monte Carlo |
RIS | Rotational Isomeric State |
SB | Site Binding |
SBRIS | Site Binding Rotational Isomeric State |
SEV | Steric Excluded Volume |
SGCMC | Semi-Grand Canonical Monte Carlo |
SR | Short Range |
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Blanco, P.M.; Madurga, S.; Narambuena, C.F.; Mas, F.; Garcés, J.L. Role of Charge Regulation and Fluctuations in the Conformational and Mechanical Properties of Weak Flexible Polyelectrolytes. Polymers 2019, 11, 1962. https://doi.org/10.3390/polym11121962
Blanco PM, Madurga S, Narambuena CF, Mas F, Garcés JL. Role of Charge Regulation and Fluctuations in the Conformational and Mechanical Properties of Weak Flexible Polyelectrolytes. Polymers. 2019; 11(12):1962. https://doi.org/10.3390/polym11121962
Chicago/Turabian StyleBlanco, Pablo M., Sergio Madurga, Claudio F. Narambuena, Francesc Mas, and Josep L. Garcés. 2019. "Role of Charge Regulation and Fluctuations in the Conformational and Mechanical Properties of Weak Flexible Polyelectrolytes" Polymers 11, no. 12: 1962. https://doi.org/10.3390/polym11121962
APA StyleBlanco, P. M., Madurga, S., Narambuena, C. F., Mas, F., & Garcés, J. L. (2019). Role of Charge Regulation and Fluctuations in the Conformational and Mechanical Properties of Weak Flexible Polyelectrolytes. Polymers, 11(12), 1962. https://doi.org/10.3390/polym11121962