| title: | Modeling of the specific properties of concuting polymers of technological interest |
|---|---|
| reg no: | ETF5830 |
| project type: | Estonian Science Foundation research grant |
| subject: |
1.6. Physical, Analytical and Inorganic Chemistry |
| status: | accepted |
| institution: | TU Faculty of Physics and Chemistry |
| head of project: | Tarmo Tamm |
| duration: | 01.01.2004 - 31.12.2007 |
| description: | Based on the experience and knowledge gained from the previous theoretical study of the properties of unsubstituted polypyrrole, the aim of the present project is to advance to the modeling of the specific properties of technological interest of other conducting polymers (including optical, conductive, structural, etc. properties) and also to compare the results of the modeling with the results of special experiments set up for this task. Although, conducting polymers are already being used in production there is still no deep and thorough understanding of the factors that influence their properties. Often the comparison of even experimental results is rather difficult, let alone comparison to the results of quantum chemical calculations. Based on the results of the project it should be possible to build a complete picture of the development of the properties of conducting polymers, depending on the choice of solvent, dopant anion, and modification of the chains. Separately taken, these kinds of dependencies are known experimentally and have also been under some theoretical investigation, unfortunately in most cases the theoretical models applied have been too primitive leaving out several important factors, these methods need essential improvement. In order to get better results from the modeling the theoretical models must be improved to better represent the actual situation, taking into account the effects of solvent, dopant anions and the interactions between chains. In order to achieve these goals, numerous quantum chemical calculations must be carried out choosing the optimal method for the description of specific properties of each polymer. The theoretical results obtained must then be compared to experiments especially set up for this purpose, requiring high reproducibility and the minimization of side effects. AFM experiments in close-to-atomistic resolution will be used for monitoring the synthesis process of the polymer (in situ) under different conditions. |
| project group | ||||
|---|---|---|---|---|
| no | name | institution | position | |
| 1. | Urmas Johanson | TÜ Füüs. keem. i. | keemik | |
| 2. | Margus Marandi | TÜ Füüs. keem. i. | magistrant | |
| 3. | Imbi Rauk | TÜ Füüs. keem. i. | magistrant | |
| 4. | Jüri Tamm | TÜ Füüs. keem. i. | emeriitprofessor | |
| 5. | Tarmo Tamm | TU Faculty of Physics and Chemistry | lecturer | |