A Monte Carlo study of the mean-square radius of gyration R g 2 and scattering function P ( k ) with k the magnitude of the scattering vector for semiflexible ring polymers of the trefoil knot was conducted by the use of the disc...
We studied the dynamic behavior of a single semiflexible ring in linear chain matrix based on a coarse-grained model using the molecular dynamics simulation approach. We found that that ring chains’ hollow centers are frequently filled with lin...
The effects of topological constraints on penetration structures of semi-flexible ring polymers in a melt are investigated using molecular dynamics simulations, considering simultaneously the effects of the chain stiffness. Three topology types of ri...
Coarse-grained molecular dynamics simulations are used to investigate the conformations of binary semiflexible ring polymers (SRPs) of two different lengths confined in a hard sphere. Segregated structures of SRPs in binary mixtures are strongly depe...
Based on the coarse-grained model, we used molecular dynamics methods to calculate and simulate a semiflexible long ring–semiflexible short ring blended polymer system confined in a hard sphere. We systematically studied the distribution and mo...
In this work, the conformational behaviors of ring polyelectrolyte in tetravalent salt solutions are discussed in detail through molecular dynamics simulation. For simplification, here we have neglected the effect of the twisting interaction, althoug...
We use Langevin dynamics to study the deformations of linear and ring polymers in different confinements by applying compression and stretching forces on their two sides. Our results show that the compression deformations are the results of an interp...
Understanding the structural dynamics of semiflexible polymers in an implicit solvent under varying conditions provides valuable insights into their behavior in diverse environments. In this work, we systematically investigate the effect of the angul...
The effect of the polymer chain topology structure on the adsorption behavior in the polymer-nanoparticle (NP) interface is investigated by employing coarse-grained molecular dynamics simulations in various polymer-NP interaction and chain stiffness....
This article discloses the synthesis of four new positional isomeric zwitterionic ligands exhibiting semi-flexible and flexible characteristics—n-pyridinium-1,2,3-triazole-4-carboxy-5-Acetate (n-PTCA), and n-methylpyridinium-1,2,3-triazole-4-ca...