Tesis doctoral de Francisco Rodríguez Ropero
Nanotechnology is a multidisciplinary branch of science and technology that involves a wide range of different fields such as chemistry, materials science, physics or chemical engineering whose goal is the production of new functional materials and devicesthrough the control of their organization at the atomic and molecular scale. nanotechnology has jumped from research laboratories to our daily life and today all the progresses made in this field have been translated into direct applications in different fields being electronics and computer science and biomedicine, where the most striking advances have been done. what differences nanotechnology from traditional chemistry and physics can be summarized in three points: (i) analysis and control of the matterat the atomic and molecular level focusing in individual atoms; (ii) the appearance of novel physical properties because of the nanoscopic dimensions; (iii) the possibility of generating new complex functional systems with novel properties. modeling and theory are becoming vital to designing and improving nanodevices. The intrinsic nature of nano and supramolecular scale that involves tens, hundreds and thousands of atoms makes computational chemistry the perfect ally to design new devices and predict their properties. Computational chemistry provides the perfect tools to describe the electronic structure and the dynamic behavior, as well as the properties derived from them, through quantum mechanics and classical mechanics formalisms. the suitability of such techniques in the design and improvement of nanodevices as well as the prediction of their properties is clearly proven throughout the four blocks in which this thesis is divided: ¿ nanotubes based on natural peptide sequences nanotubes have gained extensive interest because of their applicability in different fields ranging from medicine to electronics. Among nanotubes, those based on natural peptide sequences taken from some natural proteins with a tubular or fibrillar motif are gaining a broad attention because of their high biocompatibility, the possibility of adding functionalities by tuning them and their potentiality to self-assemble. The enhancement of the ability to retain the tubular geometry of such structures can be achieved by substituting targeted amino acids located in the more flexible parts of the nanoconstruct by synthetic amino acids with low conformational flexibility providing a larger rigidity to the overall structure. ¿ dendronized polymers dendronized polymers are a specific kind of macromolecule structure that consists of a linear polymeric backbone where dendritic units are attached regularly leading to a highly branched three-dimensional architecture. This fact provides dendronized polymers the peculiarity of the coexistence within the same macromolecule of three topological regions: (i) the internal backbone; (ii) the dendron region around the backbone and (iii) the external surface. These molecules have a wide range of applications in different fields such as biomedical engineering, host-guest chemistry or catalysis. ¿ theoretical study of ¿-conjugated systems conducting polymers are polymers bearing a characteristic polyconjugated nature which make them electronic conductors. In particular thiophene-based conducting polymers have been widely studied because of their electric and nonlinear optical properties, excellent environmental stability and relatively low cost of production. Due to the crucial role played by the electronic structure of these systems in their relevant properties, a good knowledge of it is a key factor to design and improve new conducting polymers. To achieve this goal qm calculations suit perfectly to get accurate estimates of such properties. ¿ molecular actuators and sensors based on conducting polymers both experimental and computational research in nanoactuators and nanosensors are widely reported in the literature. Among them, those based in conducting polymers are flourishing because of their great transport properties, electrical conductivity or rate of energy migration which provide amplified sensitivity in nanosensors and a rapid response in nanoactuators. In this sense electron-rich thiophene-based oligomers and polymers combined with versatile calix[4]arenes units are presented in the present thesis. Calix[4]arenes are synthetic macrocyclic molecules consisting of four phenol or anisole rings connected via methylene bridges that can host different guest molecules leading to conformational rearrangement of the whole device making it useful to be employed as a sensor or actuator.
Datos académicos de la tesis doctoral «Appication of molecular simulation techniques to the design of nanosystems«
- Título de la tesis: Appication of molecular simulation techniques to the design of nanosystems
- Autor: Francisco Rodríguez Ropero
- Universidad: Politécnica de catalunya
- Fecha de lectura de la tesis: 14/12/2009
Dirección y tribunal
- Director de la tesis
- Carlos Enrique Alemán Llansó
- Tribunal
- Presidente del tribunal: Jorge Puiggalí bellalta
- sebastián Muñoz guerra (vocal)
- flor Siperstein (vocal)
- a. dieter Schlí¼ter (vocal)