C8845 Modelling of chemical systems in solutions

Faculty of Science
Autumn 2011 - acreditation

The information about the term Autumn 2011 - acreditation is not made public

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
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.
The course is also listed under the following terms Autumn 2007 - for the purpose of the accreditation, Autumn 2010 - only for the accreditation, Autumn 2002, Autumn 2003, Autumn 2005, Autumn 2006, Autumn 2007, Autumn 2008, Autumn 2009, Autumn 2010, Autumn 2011, Autumn 2012, Autumn 2013, Autumn 2014, Autumn 2015, Autumn 2016, autumn 2017, Autumn 2018, Autumn 2019, Autumn 2020, autumn 2021, Autumn 2022, Autumn 2023, Autumn 2024.