Screening in Short Polyelectrolyte Chains. A Monte Carlo Study

Abstract

A general definition of effective screening in a polyelectrolyte chain is introduced to replace the definition formulated in a previous article. Using the new definition it is shown that the number of chain beads N affects screening at the investigated range of N. Additional evidence to our concept of equivalence of polyelectrolyte chains with added salt and partially charged bare chains is demonstrated by means of various parameters. Comparison of configurations obtained by different means is considered as well as which parameters are sufficient for the comparison.

The structure and interaction mechanism of a polyelectrolyte complex: a dissipative particle dynamics study

“…However it still has some limitations because the explicit inclusion of the solvent is the most time-consuming part in the calculations. In the last 15 years, mesoscale or coarse-grained computer simulations have emerged as important tools for studying the phenomena described above; including applications to polymeric solutions, colloidal suspension, surfactants and biological membranes [21][22][23][24][25] . However, to increase the system size, some of these simulation schemes relax their treatments on the solvent particles.…”

“…In the last 15 years, mesoscale or coarse-grained computer simulations have emerged as important tools for studying the phenomenon described above; including applications to polymeric solutions, colloidal suspension, surfactants and biological membranes. [21][22][23][24][25] However, to increase the system size, some of these simulation schemes relax their treatments on the solvent particles. The absence of the solvent eliminates the hydrophobic effect that drives the formation, for example, of amphiphilic membranes or polymer aggregates.…”

A Fast Adaptive Multipole Algorithm for Calculating Screened Coulomb (Yukawa) Interactions

“…Hence, computer simulation studies involving this potential have been limited to small systems and employ potential cutoffs to maintain reasonable computational costs [7,19,46,58,61,62]. Also, in simulations of supercoiled polyelectrolyte DNA the individual phosphate groups are replaced by charged segments (containing 60 or more phosphate groups), which interact through approximate electrostatic pair potentials (e.g., hard-sphere with ionic strength dependent diameter or screened Coulomb) [13,40,51,64] in order to reduce computational costs.…”

Fabrication of Nano-Structured Surfaces by Fine Tuning of Deposition Parameters in Chitosan/PSS Polyelectrolyte Multilayers

“…It is done at room temperature, so there is no need for any vacuum equipment or special instrumentation. It can be used to assemble various types of materials, polymers, composites, clay, proteins, dyes, carbon nanotubes or nanoparticles [13][14][15][16]. Also, it can be coated on various kinds of substrates such as silicon, gold, platinum, plastics, glass, quartz, stainless steel clay, nanoparticles, blood cells and colloidal particles.…”