Capone, Fabio (2016) Thermodynamics of Polycaprolactone-water systems Analysis of interactional issues by comparing ab-initio and molecular approaches with a classical lattice fluid theory of mixtures. [Tesi di dottorato]


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Item Type: Tesi di dottorato
Lingua: English
Title: Thermodynamics of Polycaprolactone-water systems Analysis of interactional issues by comparing ab-initio and molecular approaches with a classical lattice fluid theory of mixtures
Date: 31 March 2016
Number of Pages: 125
Institution: Università degli Studi di Napoli Federico II
Department: Ingegneria Chimica, dei Materiali e della Produzione Industriale
Scuola di dottorato: Ingegneria industriale
Dottorato: Ingegneria dei materiali e delle strutture
Ciclo di dottorato: 28
Coordinatore del Corso di dottorato:
Date: 31 March 2016
Number of Pages: 125
Uncontrolled Keywords: Polymers, Thermodynamic
Settori scientifico-disciplinari del MIUR: Area 03 - Scienze chimiche > CHIM/02 - Chimica fisica
Area 09 - Ingegneria industriale e dell'informazione > ING-IND/22 - Scienza e tecnologia dei materiali
Date Deposited: 13 Apr 2016 00:27
Last Modified: 31 Oct 2016 10:59


Polycaprolactone-water mixtures represent one of the most important polymer solutions with specific interactions in polymer science. Polycaprolactone (PCL) is an aliphatic polyester composed of hexanoate repeat units. It is a semicrystalline polymer with a degree of crystallinity which can reach 69%. PCL biodegrades within several months to several years depending on the molecular weight, the degree of crystallinity of the polymer, and the conditions of degradation. Many microbes in nature are able to completely biodegrade PCL. The amorphous phase is degraded first, resulting in an increase in the degree of crystallinity while the molecular weight remains constant. Then, cleavage of ester bonds results in mass loss. The polymer degrades by end chain scission at higher temperatures while it degrades by random chain scission at lower tem- peratures. PCL degradation is autocatalysed by the carboxylic acids liberated during hydrolysis but it can also be catalysed by enzymes, resulting in faster decomposition. While PCL can be enzymatically degraded in the environment, it cannot be degraded enzymatically in the body. PCL has uses in different fields such as scaffolds in tissue engineering, in long-term drug delivery systems (in particular contraceptives delivery ), in microelectronics, as adhesives, and in packaging. Its wide applicability and interesting properties (controlled degradability, miscibility with other polymers, biocompatibility and potential to be made from monomers derived from renewable sources) makes PCL a very useful polymer if its properties can be controlled and it can be made inexpens- ively. This kind of mixtures are often used in biomedical applications where the property of to be biodegradable is necessary to adsorb and to avoid any clinical rejection of the implant. Water interactions in the polymer matrix are key rule in establishing the way and the time of scaffold reconstruction. Although many studies declare to be capable of handling hydrogen bond in polymer solutions, often this theory appears descriptive as matter of fact they deal with macroscopic nature of system and materials. A unifications between microscopic and macroscopic world is steal a matter of controversy. Start with thermodynamics theories allow us to calculate macroscopic properties of system in exam as accurately as possible. But much less accuracy can be found in the microscopic ones. Need to explore the phase space of a system, bring us to as a reasonable model as force field methods. Then we start exploring configuration space by trajectory provided by a molecular dynamics, This let to provide macroscopic properties and microscopic. Microscopic properties are the refined in a quantum fashion as the right configurations An Eos theory aim to describe and relate thermody- namic properties of matter. Aim of my research is to implement these theory describing polymer mixtures with specific interaction.

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