Finite-length effects on the coil-globule transition of a strongly charged polyelectrolyte chain in a salt-free solvent

Abstract

The nature of coil-globule transition and scaling behavior of a strongly charged polyelectrolyte chain in a solution system with explicit neutralizing counterions and solvent molecules are studied using replica-exchange Monte Carlo simulations, focusing on the effects of finite chain length. The results reveal that at the thermodynamic limit of infinitely long chain length, the coil-globule transition may remain first order. Phase transition temperatures at various ion concentrations are obtained by extrapolating the values obtained at finite chain lengths. Furthermore, it is found that the exponent ν of the radius of gyration, <R(g)(2)> ~ N(2ν), can be slightly larger than 1 under some conditions.

Self-assembled morphologies of polyelectrolyte-grafted nanoparticles directed by oppositely charged polymer matrices

“…2a). It was reported that the heterogeneous domains of PE brushes were also formed in the presence of monovalent counterions when the strength of electrostatic interaction is strong enough, 41,42 which coincides with our simulation results. The enhanced electrostatic interaction will lead to the closer combination between the positively charged monomers of graed PE chains and negatively charged monomers of matrix PE chains.…”

Effect of Peptide Charge Distribution on the Structure and Kinetics of DNA Complex

“…We set α = 0.5 and β = 2 to ensure that the two linear chains in a ds-oligo molecule form a ladder. The long-range Coulomb interactions are described in the same form as we used before. , That is, U el = (∑ i < j q i q j /( Dr i,j )), where q i,j = ± e , D is the dielectric constant of the medium, r i,j is the distance between two charges, and with the summation extending over all charges. The long-range interactions are computed using an approximation of the Ewald summation.…”

Coil to globule transition of homo- and block-copolymer with different topological constraint and chain stiffness

“…A lot of work had been done to elucidate the influence of chain length, chain hydrophobicity difference, chain stiffness, and confinement on the CG transition of polymer chain [23][24][25][26][27][28][29][30][31][32][33][34][35]. However, studies on CG transition of polymers with topological constraints are still scarce, even though it is extremely important to understand the configuration transitions of their counterparts in nature [36][37][38].…”