C8820 Chemical Equilibria and Kinetics Analysis

Faculty of Science
Spring 2022
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).
Teacher(s)
prof. RNDr. Josef Havel, DrSc. (lecturer)
Guaranteed by
prof. RNDr. Josef Havel, DrSc.
Department of Chemistry – Chemistry Section – Faculty of Science
Supplier department: Department of Chemistry – Chemistry Section – Faculty of Science
Prerequisites
Basic knowledge of physical chemistry and mathematics.
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 23 fields of study the course is directly associated with, display
Course objectives
At the end of the course students should be able to: understand and explain importance and problems of chemical equilibria and kinetics studies for chemistry:
understand basic principles of numerical methods used to solve mass balance equations and principles of differential equations integration for solving chemical kinetics:
; to apply information on chemical equilibria in order to formulate database of e.g. equilibrium constants for computation of distribution diagrams by suitable programs:
to use of calculated distribution diagrams to solve problems concerning e.g. complexation of metal ions in aqueous solutions:
propose reasonable and rational proposals for complexation of selected compounds:
On the base of knowledge gained be able to propose experiments to solve unknown systems:
to obtain skills for basic interpretation of chemical equilibria data and data of chemical kinetics and via data analysis to estimate fundamental reactions in studied processes;
Learning outcomes
At the end of the course students should be able to: understand and explain importance and problems of chemical equilibria and kinetics studies for chemistry;
Students should understand basic principles of numerical methods used to solve mass balance equations;
The should understand principles of differential equations integration for solving chemical kinetics;
Should be able to apply information on chemical equilibria in order to formulate database of e.g. equilibrium constants for computation of distribution diagrams by suitable programs;
The should be able to use calculate distribution diagrams to solve problems concerning e.g. complexation of metal ions in aqueous solutions;
They should be able to propose reasonable and rational proposals for complexation/masking of selected compounds/contaminants;
Syllabus
  • Basic terms: chemical potential,thermodynamic functions, derivation of Guldberg-Waage law, thermodynamic and conditional equilibrium constant,ionic strength effect.
  • Mass balance equation; its solution for computation of free concentrations of components, basics of numerical methods to solve system of trascendent equations. Distribution diagrams, programs COGS, Haltafall, Hydra etc. Practical examples. Work with database of protonation and complex equilibria. General regression and optimization programs, idea of program LETAGROP, survey of other advanced programs like SQUAD, Hyperquad etc. Principles of "searching" the chemical model. Application of artificial neural networks. Chemical kinetics - basic terms. Differential equations and their solutions. Substance of programs KILET, SPECFIT and applications for solution of chemical kinetics. Search of kinetic model. Possibility to use artificial neural networks.
Literature
    required literature
  • HAVEL, Josef, Erik HOEGFELDT and Milan MELOUN. Computation of Solution Equilibria: A Guide to Methods in Potentiometry, Extraction, and Spectrophotometry. 1988. ISBN 0-470-20975-5. info
    recommended literature
  • KOTRLÝ, Stanislav and Ladislav ŠŮCHA. Chemické rovnováhy v analytické chemii : tabulky a diagramy. Vyd. l. Praha: SNTL - Nakladatelství technické literatury, 1988, 386 s. info
  • ŠŮCHA, Ladislav and Stanislav KOTRLÝ. Teoretické základy analytické chemie. Vyd. 1. Praha: SNTL - Nakladatelství technické literatury, 1971, 328 s. URL info
Teaching methods
Lectures and illustrated examples of solution on a computer.
Assessment methods
Contemporary solution of examples on a computer by students. Final written exam.
Language of instruction
Czech
Further Comments
The course is taught annually.
The course is taught: every week.
The course is also listed under the following terms Spring 2008 - for the purpose of the accreditation, Spring 2011 - only for the accreditation, Spring 2000, Spring 2001, Spring 2002, Spring 2003, Spring 2004, Spring 2005, Spring 2006, Spring 2007, Spring 2008, Spring 2009, Spring 2010, Spring 2011, Spring 2012, spring 2012 - acreditation, Spring 2013, Spring 2014, Spring 2015, Spring 2016, Spring 2017, spring 2018, Spring 2019, Spring 2020, Spring 2021, Spring 2023, Spring 2024, Spring 2025.
  • Enrolment Statistics (Spring 2022, recent)
  • Permalink: https://is.muni.cz/course/sci/spring2022/C8820