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Boletín de la Sociedad Chilena de Química

versão impressa ISSN 0366-1644

Resumo

GONZALEZ-NILO, F. D.; ROBERTSON, N. E.  e  CONTRERAS, M. L.. MONOMER UNITS DIFFERENTIATED SOLVATION IN AN ACRYLIC ACID CROSSLINKED POLYELECTROLYTE. A COMBINED HF/MD STUDY&. Bol. Soc. Chil. Quím. [online]. 2001, vol.46, n.1, pp.91-97. ISSN 0366-1644.  http://dx.doi.org/10.4067/S0366-16442001000100014.

A suitable model for molecular dynamics simulation studies of an acrylic acid (AA) polyelectrolyte gel considering explicit water molecules is presented. It consists of a molecule of crosslinker bound to four AA strands completely ionized. Radial distribution functions and nonbonding energy results calculated with both molecular and quantum mechanics methods show that a differentiated solvation occurs for monomer units located at different distances from the crosslinker molecule. The used calculation methodology and the found differentiated solvation could be very interesting for polyelectrolyte gel studies and their applications

Palavras-chave : poly(acrylic acid); molecular simulation; polyelectrolite gel; radial distribution function (RDF); combined HF/MD calculations.

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