Liquid State Theory of Polyelectrolyte Solutions

Yethiraj, Arun

doi:10.1021/jp8069964

Cited by 67 publications

(62 citation statements)

References 104 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This methodology is the one followed in almost all theoretical works. The approach of the liquid-state theory 115 is complementary to the field-theoretic approach and starts with the correlation function of monomer density g ( r ). Using a closure protocol in the self-consistent integral equation for g ( r ), the structure factor and conformational properties of polyelectrolyte solutions are calculated.…”

Section: A Bird’s-eye View Of Literature On Polyelectrolyte Solutionsmentioning

confidence: 99%

50th Anniversary Perspective: A Perspective on Polyelectrolyte Solutions

2017

View full text Add to dashboard Cite

From the beginning of life with the information-containing polymers until the present era of a plethora of water-based materials in health care industry and biotechnology, polyelectrolytes are ubiquitous with a broad range of structural and functional properties. The main attribute of polyelectrolyte solutions is that all molecules are strongly correlated both topologically and electrostatically in their neutralizing background of charged ions in highly polarizable solvent. These strong correlations and the necessary use of numerous variables in experiments on polyelectrolytes have presented immense challenges toward fundamental understanding of the various behaviors of charged polymeric systems. This Perspective presents the author’s subjective summary of several conceptual advances and the remaining persistent challenges in the contexts of charge and size of polymers, structures in homogeneous solutions, thermodynamic instability and phase transitions, structural evolution with oppositely charged polymers, dynamics in polyelectrolyte solutions, kinetics of phase separation, mobility of charged macromolecules between compartments, and implications to biological systems.

show abstract

Section: A Bird’s-eye View Of Literature On Polyelectrolyte Solutionsmentioning

confidence: 99%

50th Anniversary Perspective: A Perspective on Polyelectrolyte Solutions

2017

View full text Add to dashboard Cite

show abstract

“…Examples include sulfonated polystyrene and polyacrylic acid, as well as, many biological molecules such as DNA and proteins. Insights from the study of these polymers have potential significance in numerous applications, e.g., biomedical implant materials and encapsulating material pharmaceutical drug delivery systems [1,2]. However, the modeling of synthetic and biological polyelectrolyte solutions is theoretically complicated due to the strong coupling between the counter-ion distribution of and polyelectrolyte conformation [3].…”

Section: Introductionmentioning

confidence: 99%

Impact of Monovalent Counter-ions on the Conformation of Flexible Polyelectrolytes Having Different Molecular Architectures

Chremos

Douglas

2016

MRS Advances

View full text Add to dashboard Cite

We explore the impact of monovalent counter-ions on the molecular conformation of highly charged flexible polyelectrolytes for a range of molecular topologies (linear chains, stars, and unknotted and trefoil rings) by molecular dynamics simulations that include an explicit solvent having short range interaction with the polyelectrolyte. In particular, we investigate how the counter-ions near the polyelectrolytes with variable mass influence the average molecular shape. We also characterize the interfatially "bound" counter-ions by calculating the time-averaged number of interfacial counter-ions, as well as the degree to which the polyelectrolytes wrap around the counter-ions by calculating the number of contacts between the counter-ions and the polyelectrolyte.

show abstract

“…While there is a significant number of experimental studies [4][5][6]12,26,27] reporting values of the osmotic coefficients for polyelectrolyte solutions, the computer simulations were limited to the case of the salt-free solutions [22,23,[28][29][30][31] for which system pressure is equal to the osmotic pressure due to electroneutrality condition (Donnan equilibrium). Only recently, molecular dynamics simulations were used to study properties of the polyelectrolyte solutions in a wide salt and polymer concentration range [32].…”

Section: Introductionmentioning

confidence: 99%

Salt Effect on Osmotic Pressure of Polyelectrolyte Solutions: Simulation Study

Carrillo

Dobrynin

2014

Polymers

View full text Add to dashboard Cite

Abstract:We present results of the hybrid Monte Carlo/molecular dynamics simulations of the osmotic pressure of salt solutions of polyelectrolytes. In our simulations, we used a coarse-grained representation of polyelectrolyte chains, counterions and salt ions. During simulation runs, we alternate Monte Carlo and molecular dynamics simulation steps. Monte Carlo steps were used to perform small ion exchange between simulation box containing salt ions (salt reservoir) and simulation box with polyelectrolyte chains, counterions and salt ions (polyelectrolyte solution). This allowed us to model Donnan equilibrium and partitioning of salt and counterions across membrane impermeable to polyelectrolyte chains. Our simulations have shown that the main contribution to the system osmotic pressure is due to salt ions and osmotically active counterions. The fraction of the condensed (osmotically inactive) counterions first increases with decreases in the solution ionic strength then it saturates. The reduced value of the system osmotic coefficient is a universal function of the ratio of the concentration of osmotically active counterions and salt concentration in salt reservoir. Simulation results are in a very good agreement with osmotic pressure measurements in sodium polystyrene sulfonate, DNA, polyacrylic acid, sodium polyanetholesulfonic acid, polyvinylbenzoic acid, and polydiallyldimethylammonium chloride solutions.

show abstract

Liquid State Theory of Polyelectrolyte Solutions

Cited by 67 publications

References 104 publications

50th Anniversary Perspective: A Perspective on Polyelectrolyte Solutions

50th Anniversary Perspective: A Perspective on Polyelectrolyte Solutions

Impact of Monovalent Counter-ions on the Conformation of Flexible Polyelectrolytes Having Different Molecular Architectures

Salt Effect on Osmotic Pressure of Polyelectrolyte Solutions: Simulation Study

Contact Info

Product

Resources

About