期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 34, 期 14, 页码 1198-1209出版社
WILEY
DOI: 10.1002/jcc.23238
关键词
polyelectrolyte conformation; adsorption pattern; charged surfaces; charge density; surface potential
资金
- FEDER funds (COMPETE program-Programa Operacional Factores de Competitividade)
- Fundacao para a Ciencia e Tecnologia (FCT) [PTDC/QUI-QUI/101442/2008 (COMPETE: FCOMP-01-0124-FEDER-010831), SFRH/BPD/71683/2010]
Adsorption phenomena are relevant in a wide variety of subjects, from biophysics to technological applications. Different aspects, such as molecular recognition, multilayer deposition, and dynamics of polymer adsorption have been addressed. The methodologies used range from analytical and numerical methods to molecular dynamics or Monte Carlo simulations. In this work, a coarse-grained model is used to explore the adsorption of charged backbones to oppositely charged regions of a surface. These regions encompass those small enough to prevent complete adsorption, but extend to surfaces sufficiently large to promote adsorption with minimal effect on the three-dimensional conformation in bulk. Apart from the different surface areas explored, variations on the surface charge density, polyelectrolyte chain length, and chain stiffness were also considered. The degree of compaction of the polyelectrolyte, on adsorption, is different from that found in the bulk. Also, results indicate an nonuniform adsorption pattern on regularly charged surfaces. (c) 2013 Wiley Periodicals, Inc.
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