相关论文: Equilibrium properties of a grafted polyelectrolyt…
Conformational properties of a single flexible polyelectrolyte chain in a poor solvent are studied using constant temperature molecular dynamics simulation. The effects of counterions are explicitly taken in to account. Structural…
The structure of polyelectrolytes is highly sensitive to small changes in the interactions between its monomers. In particular, interactions mediated by counterions play a significant role, and are affected by both specific molecular…
Cyclic polymers display unique physical behaviors in comparison to their linear counterparts. Theoretical, computational and experimental studies have revealed that some of their distinctive properties are also observed in charged variants…
We perform extensive molecular dynamics simulations of a highly charged flexible polyelectrolyte (PE) chain in a poor solvent for the case when the chain is in a collapsed state and the electrostatic interactions, characterized by the…
The effective elasticity of highly charged stiff polyelectrolytes is studied in the presence of counterions, with and without added salt. The rigid polymer conformations may become unstable due to an effective attraction induced by…
Using molecular dynamics simulations we study the behavior of a dilute solution of strongly charged polyelectrolytes in poor solvents, where we take counterions explicitly into account. We focus on the chain conformational properties under…
The effective elasticity of highly charged stiff polyelectrolytes is studied in the presence of counterions, with and without added salt. The rigid polymer conformations may become unstable due to an effective attraction induced by…
This work presents a polyelectrolyte (PE) model based on a freely jointed chain (FJC) in which the beads are ionizable and the bonds are rigid. Electrostatic interactions considered are of the short range type up to next-nearest neighbours…
We present a theoretical model to study the effect of counterion size on the effective charge, size, and thermodynamic behavior of a single, isolated, and flexible polyelectrolyte (PE) chain. We analyze how altering counterion size modifies…
The article presents a comprehensive study of counterion dynamics around a generic linear polyelectrolyte (PE) chain with the help of coarse-grained computer simulations. The ion-chain coupling is discussed in the form of binding time,…
The association between polyelectrolytes (PEs) of the same size but opposite charge is systematically studied in terms of the potential of mean force (PMF) along their center-of-mass reaction coordinate via coarse-grained, implicit-solvent,…
Interplay of Coulomb interaction energy, free ion entropy, and conformational elasticity is a fascinating aspect in polyelectrolytes (PEs). We develop a theory for complexation of two oppositely charged PEs, a process known to be the…
A model of rod-like polyelectrolyte brushes in the presence of monovalent and multivalent counterions but with no added-salt is studied using Monte Carlo simulation. The average height of the brush, the histogram of rod conformations, and…
The adsorption of highly \textit{oppositely} charged flexible polyelectrolytes (PEs) on a charged planar substrate is investigated by means of Monte Carlo (MC) simulations. We study in detail the equilibrium structure of the first few PE…
The nature of electrostatic interactions involving polyanions modulate the properties of both synthetic and biological macromolecules. Although intensely studied for decades the interplay of many length scales has prevented a complete…
We explore the mechanical response of a single polyelectrolyte chain under tension in good and poor solvents using a combination of simulation and theory. In poor solvents, where the equilibrium state of the chain is a collapsed globule, we…
Starting with a model Hamiltonian, we study using the uniform expansion method conformational behavior of polyelectrolytes in the presence and absence of salt. The uniform expansion method yields all the important local length scales in the…
In the present work, we study the equilibrium conformations of linear polyelectrolytes tethered onto a spherical, oppositely charged core in equilibrium with an ionic reservoir of fixed concentration. Particular focus is placed on the…
The effective charge of a rigid polyelectrolyte (PE) approaching an oppositely charged surface is studied. The cases of a weak (annealed) and strongly charged PE with condensed counterions (such as DNA) are discussed. In the most…
Structural and thermodynamic properties of the model solution containing charged oligomers and the equivalent number of counterions were studied by means of the canonical Monte Carlo simulation technique. The oligomers are represented as…