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

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...

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Detalles Bibliográficos
Autores principales:	González-Nilo,F. D., Robertson,N. E., Contreras,M. L.
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2001
Materias:	poly(acrylic acid) molecular simulation polyelectrolite gel radial distribution function (RDF) combined HF/MD calculations
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0366-16442001000100014
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spelling	oai:scielo:S0366-164420010001000142001-05-31MONOMER UNITS DIFFERENTIATED SOLVATION IN AN ACRYLIC ACID CROSSLINKED POLYELECTROLYTE. A COMBINED HF/MD STUDY&González-Nilo,F. D.Robertson,N. E.Contreras,M. L. poly(acrylic acid) molecular simulation polyelectrolite gel radial distribution function (RDF) combined HF/MD calculations 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 applicationsinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaBoletín de la Sociedad Chilena de Química v.46 n.1 20012001-03-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0366-16442001000100014en10.4067/S0366-16442001000100014
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	poly(acrylic acid) molecular simulation polyelectrolite gel radial distribution function (RDF) combined HF/MD calculations
spellingShingle	poly(acrylic acid) molecular simulation polyelectrolite gel radial distribution function (RDF) combined HF/MD calculations González-Nilo,F. D. Robertson,N. E. Contreras,M. L. MONOMER UNITS DIFFERENTIATED SOLVATION IN AN ACRYLIC ACID CROSSLINKED POLYELECTROLYTE. A COMBINED HF/MD STUDY&
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
author	González-Nilo,F. D. Robertson,N. E. Contreras,M. L.
author_facet	González-Nilo,F. D. Robertson,N. E. Contreras,M. L.
author_sort	González-Nilo,F. D.
title	MONOMER UNITS DIFFERENTIATED SOLVATION IN AN ACRYLIC ACID CROSSLINKED POLYELECTROLYTE. A COMBINED HF/MD STUDY&
title_short	MONOMER UNITS DIFFERENTIATED SOLVATION IN AN ACRYLIC ACID CROSSLINKED POLYELECTROLYTE. A COMBINED HF/MD STUDY&
title_full	MONOMER UNITS DIFFERENTIATED SOLVATION IN AN ACRYLIC ACID CROSSLINKED POLYELECTROLYTE. A COMBINED HF/MD STUDY&
title_fullStr	MONOMER UNITS DIFFERENTIATED SOLVATION IN AN ACRYLIC ACID CROSSLINKED POLYELECTROLYTE. A COMBINED HF/MD STUDY&
title_full_unstemmed	MONOMER UNITS DIFFERENTIATED SOLVATION IN AN ACRYLIC ACID CROSSLINKED POLYELECTROLYTE. A COMBINED HF/MD STUDY&
title_sort	monomer units differentiated solvation in an acrylic acid crosslinked polyelectrolyte. a combined hf/md study&
publisher	Sociedad Chilena de Química
publishDate	2001
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0366-16442001000100014
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MONOMER UNITS DIFFERENTIATED SOLVATION IN AN ACRYLIC ACID CROSSLINKED POLYELECTROLYTE. A COMBINED HF/MD STUDY&

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