Tesi di diploma di 2° livello per la Classe delle Scienze Sperimentali Diploma di 2° livello Scuola Superiore di Catania, Catania, Italy 2016 A.A. 2016/2017

Includes bibliographical references (p. 73-76).

Introduction -- The material -- Theory and simulations -- Results and discussion -- Conclusion -- Bibliografia.

Tesi discussa il 19/12/2016.

The ever increasing demand of low-cost materials for emerging front-end (nano) technologies has given in the last years to conductive polymers a growing attention from the scientific community. Overall Poly(3,4-ethylenedioxythiophene) (PEDOT) and its compounds proved to be particularly efficient in charge transport and opened new prospectives for possible future applications due to their mixed features of polymers and conductive materials. Unfortunately many details and proprieties of the material are hard to access experimentally and require different ways of investigation. One of the most popular and effective technique for the investigation of materials proprieties at the atomic scale is molecular dynamics simulation. In this thesis work I made use of large-scale, state-of-the-art MD simulations to discover structure-property relationship in different morphological and thermal conditions. On the first part of my work I describe the structure of perfect crystalline PEDOT with infinite chains and the ones of the realistic structures both with ordered and amorphous chains of finite total length. Molecular dynamics gave us the possibility to calculate the thermal conductivity of the materials, a quantity that in PEDOT has opened several debates in the scientific community, since it is extremely important for the prospectives of using it and its compounds for thermoelectric applications. The method that I adopted to perform the measures is known as approaching to equilibrium molecular dynamics, addressed to understanding the fundamental mechanisms and dependencies of the thermal conductivity of the samples. In particular I demonstrated how the morphology and the other parameters of the PEDOT modify the thermal conductivity finding different trends and then I highlighted the strong anisotropic behavior of this material. I think that this work can clarify the understanding of PEDOT morphology and moreover it can be a useful guide for understanding the thermal behavior of polymers and, more in detail of PEDOT for future applications.