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Polyurethane(PU)-chitosan(CHI)compositesystemsareof interestbecauseof theirmodifiedthermalandmechanical propertieswithrespecttopolyurethane,besidesprovidingthe systemwithanti-microbicones.Thismakesthissystema candidateforbiomedicalapplications[1][2]. ThemolecularbehaviorofPU-CHIcompositesystemswas investigatedusingatomisticMDsimulations, focusingon chitosandecamerswithafixedacetylationdegree(8:2)and varyingacetylgrouppositionsalongthedecamerbackbone.A seriesofPU+CHI systemswasconstructedinwhichacetyl groupsweresystematicallylocatedatdifferentsiteswithinthe chitosanrepeatunits(e.g.,chainterminior internalpositions), whilepreservingoverallchemicalcomposition.

Molecular Dynamics on the Sites of Acetylation of Advanced Polyurethanes / S. Vaghi, A. Spitaleri, F. Compostella, C. Ricci, B.L. Bona, E. Del Favero. Molecular simulations meet data for polymer science: 22-24 giugno Manchester 2026.

Molecular Dynamics on the Sites of Acetylation of Advanced Polyurethanes

S. Vaghi
Primo
;A. Spitaleri
Secondo
;F. Compostella;C. Ricci;B.L. Bona;E. Del Favero
Ultimo
2026

Abstract

Polyurethane(PU)-chitosan(CHI)compositesystemsareof interestbecauseof theirmodifiedthermalandmechanical propertieswithrespecttopolyurethane,besidesprovidingthe systemwithanti-microbicones.Thismakesthissystema candidateforbiomedicalapplications[1][2]. ThemolecularbehaviorofPU-CHIcompositesystemswas investigatedusingatomisticMDsimulations, focusingon chitosandecamerswithafixedacetylationdegree(8:2)and varyingacetylgrouppositionsalongthedecamerbackbone.A seriesofPU+CHI systemswasconstructedinwhichacetyl groupsweresystematicallylocatedatdifferentsiteswithinthe chitosanrepeatunits(e.g.,chainterminior internalpositions), whilepreservingoverallchemicalcomposition.
22-giu-2026
Settore PHYS-06/A - Fisica per le scienze della vita, l'ambiente e i beni culturali
Cecam
https://www.cecam.org/workshop-details/molecular-simulations-meet-data-for-polymer-science-1547
Molecular Dynamics on the Sites of Acetylation of Advanced Polyurethanes / S. Vaghi, A. Spitaleri, F. Compostella, C. Ricci, B.L. Bona, E. Del Favero. Molecular simulations meet data for polymer science: 22-24 giugno Manchester 2026.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/1270518
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