Premium
Inside Cover, Volume 34, Issue 14
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23314
Subject(s) - cover (algebra) , polyelectrolyte , charge (physics) , adsorption , surface (topology) , charge density , surface charge , volume (thermodynamics) , electrostatics , physics , combinatorics , chemical physics , computer science , chemistry , materials science , mathematics , geometry , thermodynamics , quantum mechanics , polymer , nuclear magnetic resonance , mechanical engineering , engineering
A coarse‐grain model is used by Sandra Nunes et al. on page 1198 to study the conformation and adsorption patterns of polyelectrolytes of various lengths onto oppositely charged surfaces that have different areas and charge densities. High surface charge densities always impose some degree of compaction, irrespective of the available space. Surfaces of a lower charge density can adsorb more chain segments for the same, small number of surface charges. The potential field created in these regularly charged surfaces is nonuniform, promoting a preferential occupancy of some regions. These are selected by a balance between the maximization of the polyelectrolyte/surface electrostatic interaction and the minimization of the backbone bending penalty.