PřF:C8845 Modelling of chemical systems - Course Information
C8845 Modelling of chemical systems in solutions
Faculty of ScienceAutumn 2010
- Extent and Intensity
- 2/0/0. 2 credit(s) (fasci plus compl plus > 4). Recommended Type of Completion: zk (examination). Other types of completion: k (colloquium), graded credit.
- Teacher(s)
- prof. RNDr. Přemysl Lubal, Ph.D. (lecturer)
- Guaranteed by
- prof. RNDr. Přemysl Lubal, Ph.D.
Department of Chemistry – Chemistry Section – Faculty of Science
Contact Person: prof. RNDr. Přemysl Lubal, Ph.D. - Prerequisites
- Prerequisities are basic courses Physical chemistry I (C3140), Physical chemistry II (C4020), Analytical chemistry I (C3100), Analytical chemistry II (C4050). It is recommended to attend (it is not necessary) the course "Methods of study of chemical equilibria and kinetics" (C8820).
- Course Enrolment Limitations
- The course is also offered to the students of the fields other than those the course is directly associated with.
- fields of study / plans the course is directly associated with
- there are 72 fields of study the course is directly associated with, display
- Course objectives
- The main task is to demonstrate and understand the importance of speciation modelling, with the search in thermodynamic databases and work of software used for speciation calculations. In the framework of lecture, the study literature, databases and software will be made available for application in research and practice of new dynamically growing branches of chemistry (e.g. bioanalytical chemistry, material chemistry, environmental chemistry, etc.).
- Syllabus
- 1.Introduction. Importance of modelling in research and practice. Speciation - definition, examples, applications. 2. Theoretical knowledge for modelling of chemical processes in solutions. 3. Description of chemical processes in solution(acidobasic, precipitation, complex and redox equilibria and kinetics). 4. Metal ions in solutions. 5. Application of thermodynamic and kinetic data for modelling. Introduction with thermodynamic databases. 6. Influence of external conditions on thermodynamic and kinetic data (temperature, ionic strength, pressure, etc.) 7. Equilibria in solutions of polyelektrolytes. Examples(the models of protonation and complexation of metal ions by bioligands, e.g. sugars, lignins, fulvic and humic acids). 8. Interphase equilibria solution-gas, solution-solid. Examples (silicates, carbonates, etc.). 9. Experimental methods for determination of chemical species equilibrium concentrations (speciation). 10. Numerical methods for calculation of equilibrium concentrations and their application in species calculation under equilibrium and non-equilbrium conditions. 11. Demonstration of software for calculations.
- Literature
- STUMM, Werner and James J. MORGAN. Aquatic chemistry : chemical equilibria and rates in natural waters. New York: John Wiley & Sons, 1995, xvi, 1022. ISBN 0-471-51184-6-. info
- Grenthe, I., Puigdomenech, I. (Eds.), Modelling in Aquatic Chemistry, OECD NEA Paris 1997.
- PITTER, Pavel. Hydrochemie [Pitter, 1999]. 3. přeprac. vyd. Praha: Vydavatelství VŠCHT, 1999, 568 s. ISBN 80-03-00525-62. info
- Teaching methods
- Lectures
- Assessment methods
- combination of lecture with example demonstration on PC oral exam
- Language of instruction
- Czech
- Further Comments
- The course can also be completed outside the examination period.
The course is taught annually.
- Enrolment Statistics (Autumn 2010, recent)
- Permalink: https://is.muni.cz/course/sci/autumn2010/C8845