| title: | Molecular modelling of Estonian kukersite kerogen and its components... |
|---|---|
| reg no: | ETF5624 |
| project type: | Estonian Science Foundation research grant |
| subject: |
1.6-1.9. Chemistry and Molecular Biology 2.6. Chemical Engineering |
| status: | completed |
| institution: | TTU Faculty of Science |
| head of project: | Ülo Lille |
| duration: | 01.01.2003 - 31.12.2005 |
| description: | .The project is aimed at the clarification of reactivity of Estonian kukersite kerogen and reasonable trends of its perspective transformations, i.e. at the design of three-dimensional realistic model of kerogen and understanding of the nature of glass - liquid transition of kerogen. As the initial structure for modelling serves the two-dimensional chemical model of kerogen (empirical formula (C421H643O44S4NCl) comprising 1114 atoms and checked by simulation of its 13C CP MAS NMR spectrum. This 2D model is a compromise between the intact kerogen and practical computational possibilities. Semiempirical, molecular-mechanical and -dynamical calculations of model kerogen and its components will be carried out.To check the accuracy of calculations the results obtained on smaller molecules using various levels of theory will be compared. |
| project group | ||||
|---|---|---|---|---|
| no | name | institution | position | |
| 1. | Ülo Lille | TTU Faculty of Science | sen.researcher... | |