MONOMER UNITS DIFFERENTIATED SOLVATION IN AN ACRYLIC ACID CROSSLINKED POLYELECTROLYTE. A COMBINED HF/MD STUDY&

dc.creator	González-Nilo,F. D.
dc.creator	Robertson,N. E.
dc.creator	Contreras,M. L.
dc.date	2001-03-01
dc.date.accessioned	2020-02-17T15:26:31Z
dc.date.available	2020-02-17T15:26:31Z
dc.identifier	https://scielo.conicyt.cl/scielo.php?script=sci_arttext&pid=S0366-16442001000100014
dc.identifier.uri	https://revistaschilenas.uchile.cl/handle/2250/126805
dc.description	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
dc.format	text/html
dc.language	en
dc.publisher	Sociedad Chilena de Química
dc.relation	10.4067/S0366-16442001000100014
dc.rights	info:eu-repo/semantics/openAccess
dc.source	Boletín de la Sociedad Chilena de Química v.46 n.1 2001
dc.subject	poly(acrylic acid)
dc.subject	molecular simulation
dc.subject	polyelectrolite gel
dc.subject	radial distribution function (RDF)
dc.subject	combined HF/MD calculations
dc.title	MONOMER UNITS DIFFERENTIATED SOLVATION IN AN ACRYLIC ACID CROSSLINKED POLYELECTROLYTE. A COMBINED HF/MD STUDY&