Application of computer simulation approaches to study the structure and properties of polymeric systems
- Autores: Ester Cordova Mateo
- Directores de la Tesis: Carlos Alemán Llansó (dir. tes.), Oscar Bertran (codir. tes.)
- Lectura: En la Universitat Politècnica de Catalunya (UPC) ( España ) en 2014
- Idioma: español
- Tribunal Calificador de la Tesis: Miquel Solà i Puig (presid.), Elvira Guàrdia i Manuel (secret.), Gianfranco Bocchinfuso (voc.), Martin Kröger (voc.), Carlos Arthur Ferreira (voc.)
- Materias:
- Enlaces
- Tesis en acceso abierto en: TDX
- Resumen
The study at the nanoscopic level of the polymeric systems is a keystone for a deeper understanding of their internal structure and properties, not only at nanometric scale but also at macroscopic level. The disciplines involved in this scientific field are diverse, including areas such as chemistry, physics, material science, biology and statistics among others. The aforementioned fields converge in a scientific and technologic central branch called nanotechnology. In the last decades, nanotechnology based on polymeric systems has aroused a great interest among the scientific community, as is clearly evidenced by the huge amount of scientific publications and applications developed within this area. However, the experimental complexity for the development of new devices and the economical limitations devoted to this end are barriers that let us think about the use of alternative approaches in this scientific field. In the face of this endeavors, the application of computer simulation methodologies to must be taken into account.
The principal focus of this Thesis is the study at the atomic and molecular level of some polymeric systems through theoretical methodologies based on quantum and classical mechanics formalisms. Such methods allow us to support and understand some chemical and physical observables as well as to analyze and describe these systems at their structural level.
Within the framework of the application of the atomic and molecular simulation methodologies, this Thesis could be divided mainly in three main research lines: Conducting Polymers, Polymeric Cation Exchange Membranes, and Dendrimers and Dendronized Polymers The first one focusses on evaluating the detection ability of different conducting polymers when they interact with dopamine or morphine with the final aim of developing a sensor based on these materials. The examination of conducting polymers sensitivity to the analyte detection was carried out via inspection of their ability to form secondary interactions (i.e. weak and strong hydrogen bonds, p-stacking interactions), which was examined using quantum mechanical calculations.
Second line is devoted to the application of atomistic molecular dynamics simulation for the investigation of the influence of the electric field strength and the temperature in the dynamical and structural properties of cationic exchange membranes. These investigations were focused on the analysis of hydronium transport mechanism, internal structural rearrangements of the membrane and the characteristics of the hydration shell surrounding the diffused hydronium ions.
The last working line of this Thesis is centered on the study at electronic and atomic level of dendritic molecules and dendronized polymers through both quantum and classical mechanics formalisms. The structural properties and molecular interactions occurring in a particular class of dendronized polymers were analyzed. On one side, through a characterization of the inter and intramolecular non bonded interactions of two interacting polymer chains in an attempt to relate atomistic information to the rheological response of these large cylindrical-shape objects. On the other side, studying the internal structure and solvent absorption ability of these systems positively charged and comparing them with their neutral analogues.
Finally, studies of both dendrimers and dendronized polymers based on all-thiophene dendrons trough quantum mechanics and molecular dynamics were performed. The electronic properties of symmetric and unsymmetric all-thiophene dendrimers containing up to 45 thiophene rings in neutral and oxidized state was investigated. On the other hand, the internal organization of second and third generation macromonomers and dendronized polymers based on all-thiophene dendrons was studied using density functional theory calculations and classical molecular dynamics simulations, respectively.
