Show simple item record

dc.contributor.authorBachl, Jürgen
dc.contributor.authorZanuy Gomara, David
dc.contributor.authorLópez Pérez, Daniel Ernesto
dc.contributor.authorRevilla López, Guillermo
dc.contributor.authorCativiela, Carlos
dc.contributor.authorAlemán Llansó, Carlos
dc.contributor.authorDiaz Diaz, David
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament d'Enginyeria Química
dc.date.accessioned2014-09-19T11:22:38Z
dc.date.created2014-08-20
dc.date.issued2014-08-20
dc.identifier.citationBachl, J. [et al.]. Synergistic computational-experimental approach to improve ionene polymer-based functional hydrogels. "Advanced functional materials", 20 Agost 2014, vol. 24, núm. 31, p. 4893-4904.
dc.identifier.issn1616-301X
dc.identifier.urihttp://hdl.handle.net/2117/24118
dc.description.abstractThe manifold applications of ionene-based materials such as hydrogels in daily life, biomedical sciences, and industrial processes are a consequence of their unique physical and chemical properties, which are governed by a judicious balance between multiple non-covalent interactions. However, one of the most critical aspects identified for a broader use of different polyelectrolytes is the need of raising their gelation efficiency. This work focuses on surfactant-free ionene polymers 1-3 containing DABCO and N, N'-(x-phenylene)dibenzamide (x = ortho-/meta-/para-) linkages as model systems to develop a combined computational-experimental approach to improve the hydrogelation through a better understanding of the gelation mechanism. Molecular dynamics simulations of isomeric ionenes 1-3 with explicit water molecules point out remarkable differences in the assembly of the polymeric chains in each case. Interchain regions with high degree of hydration (i.e., polymer water interactions) and zones dominated by polymer polymer interactions are evident in the case of ortho-(1) and meta -(2) isomeric ionenes, whereas domains controlled by polymer polymer interactions are practically inexistent in 3. In excellent agreement, ortho-ionene 1 provides experimentally the best hydrogels with unique features such as thixotropic behavior and dispersion ability for single-walles carbon nanotubes.
dc.format.extent12 p.
dc.language.isoeng
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subjectÀrees temàtiques de la UPC::Enginyeria química
dc.subject.lcshColloids
dc.subject.lcshPolymers
dc.subject.otherWALLED CARBON NANOTUBES
dc.subject.otherMOLECULAR-DYNAMICS SIMULATION
dc.subject.otherOLIGOMERIC ELECTROLYTE
dc.subject.otherQUATERNARY AMMONIUM
dc.subject.otherMECHANICAL-PROPERTIES
dc.subject.otherGENE DELIVERY
dc.subject.otherDISPERSION
dc.subject.otherSTRENGTH
dc.subject.otherBINDING
dc.subject.otherGELATOR
dc.titleSynergistic computational-experimental approach to improve ionene polymer-based functional hydrogels
dc.typeArticle
dc.subject.lemacCol·loides
dc.subject.lemacPolímers
dc.contributor.groupUniversitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials
dc.identifier.doi10.1002/adfm.201304230
dc.description.peerreviewedPeer Reviewed
dc.relation.publisherversionhttp://onlinelibrary.wiley.com/doi/10.1002/adfm.201304230/pdf
dc.rights.accessRestricted access - publisher's policy
local.identifier.drac15177889
dc.description.versionPostprint (published version)
dc.date.lift10000-01-01
local.citation.authorBachl, J.; Zanuy, D.; Lopez, D.; Revilla-López, G.; Cativiela, C.; Aleman, C.; Diaz, D.
local.citation.publicationNameAdvanced functional materials
local.citation.volume24
local.citation.number31
local.citation.startingPage4893
local.citation.endingPage4904


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record