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Titre :
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Polycondensation of an Elastomeric Polyester with an Antibacterial Activity in a Deep Eutectic Solvent : Numerical Study
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Auteurs :
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Samira Benabid, Auteur ;
Nacereddine Haddaoui, Directeur de thèse
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Type de document :
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texte imprimé
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Editeur :
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Sétif : Université Ferhat Abbas faculté de technologie département de génie de procédés, 2022
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ISBN/ISSN/EAN :
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TS4/9133
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Format :
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1.Vol.(120 f.) / ill. en coul. / 30 cm
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Langues:
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Anglais
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Catégories :
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Thèses (en français - en anglais) > Texte imprimé
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Mots-clés:
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Deep eutectic solvent
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Green synthesis
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Polyesterification
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anti-bacterial activity
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Résumé :
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Deep eutectic solvents(DESs)were computationally designed(in-silico)using combinations of three quaternary ammonium salts(tetramethyl ammonium chloride(TMAC),choline chlorine (ChCl)and betaine)as hydrogen-bond acceptors(HBAs)with(sorbitol, glycerol, urea,ethylene glycol,glucose,acetic-acid,caffeic acid and 1,2-butanediol) hydrogen-bond donors(HBDs).The interaction mechanisms between the HBAs and HBDs were predicted and interaction energies were calculated by means of Conductorlike Screening Model for Real Solvents(COSMO-RS) theory.The results showed that the most appropriate pairing system was Betaine:Caffeic acid DES,presenting the strongest molecular interactions. Then,a theoretical study was conducted on the components involved in the green synthesis of poly(1,10-decane-citrate)polyester(PD10CA).The process involves dodecyldimethylbenzylamonium chloride(DDBAC)as HBA component of the DES,with 1,10-decanediol as HBD(monomer)and citric acid as co-monomer.After polymerization,the DDBAC served as filler.The molecular interactions between the DES components(HBA and HBD), citric acid in the DES,and DDBAC with PD10CA,and the polymerphysicochemical properties were implemented in-silico using COSMO-RS and DFT program within COSMOtherm software.The results showed that the interaction of DDBAC with DDO,and PD10CA with DDBAC,are mainly VAN DER WAALS’ bonds,while CA interacts mainly through H-bonding. These interactions also confirm the appropriate pairing of HBA-HBD, matrix-filler, and solvent-solute,respectively.
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Côte titre :
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TS4/9133 = E-TH/2016
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Exemplaires (1)
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| TS4/9133 | Thèse | Bibliothèque centrale | Disponible |
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