Modeling strategies for polyelectrolyte multilayers

Autor:	Baofu Qiao, Ch. Holm, Juan J. Cerdà
Rok vydání:	2009
Předmět:	Multiple layer Materials science Computer simulation General Physics and Astronomy General Materials Science Nanotechnology Physical and Theoretical Chemistry Polyelectrolyte
Zdroj:	The European Physical Journal Special Topics. 177:129-148
ISSN:	1951-6401 1951-6355
DOI:	10.1140/epjst/e2009-01171-x
Popis:	The present article will give a short overview about the sparse attempts to model films made up by alternating layers of polyanions and polycations, called polyelectrolyte multilayers. First, we will review the current theoretical understanding of the field, followed by the description of the current modeling strategies,with a stress on pointing out their shortcomings. We then report some results of our our recent attempts to model the structure and dynamics of polyelectrolyte multilayers. We present two approaches: one deals with coarse-grained bead-spring models within a dielectric continuum solvent, and in the other attempt we try to infer the important microscopic interactions via a fully atomistic treatment of small oligomeric polyelectrolytes. We finally give an outlook and discuss possible extensions towards a more realistic modeling of polyelectrolyte multilayers.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::2164c43c9f7d4e5c09e10b691bcdaba4 https://doi.org/10.1140/epjst/e2009-01171-x Zobrazit plný text záznamu Full text from SpringerLink