617-1801/01 – Numerical Methods in Analytical Chemistry (NMACH)

Gurantor departmentDepartment of ChemistryCredits6
Subject guarantordoc. Mgr. Lucie Bartoňová, Ph.D.Subject version guarantordoc. Mgr. Lucie Bartoňová, Ph.D.
Study levelundergraduate or graduateRequirementCompulsory
Year1Semestersummer
Study languageCzech
Year of introduction2014/2015Year of cancellation
Intended for the facultiesFMT, HGFIntended for study typesFollow-up Master
Instruction secured by
LoginNameTuitorTeacher giving lectures
BAR57 doc. Mgr. Lucie Bartoňová, Ph.D.
Extent of instruction for forms of study
Form of studyWay of compl.Extent
Full-time Credit and Examination 3+2

Subject aims expressed by acquired skills and competences

The aim of this subject is to acquire extensive theoretic background as well as practical skills for the conducting of more complicated and complex calculations in analytical chemistry. Particular attention is paid to practical calculation procedures and the construction of distribution diagrams, titration curves etc. and their evaluation on PC using (well-available) MS Excel.

Teaching methods

Lectures
Individual consultations
Tutorials
Project work

Summary

The lectures are focused to the principles of calculation and mathematic procedures for the solution of chemical equilibria in the field of gravimetric and titration methods as well as in the field of instrumental methods. Particular attention in this subject is paid on the solution of practical tasks, where the students solve more complicated calculation examples. Significant constituent of the subject is also utilization of MS Excel for more complex calculations, for the construction of logarithmic and semi-logarithmic distribution diagrammes, titration curves etc.

Compulsory literature:

[1] Fernando, Q., Ryan, M.D.: Calculations in analytical chemistry. New York 1982. [2] Christian, G. D.: Analytical chemistry. 5th Ed., New York : John Wiley and Sons, 1994. [3] Freiser, H.: Calculations in analytical chemistry – a spreadsheet approach. CRC Press, 1992. [4] de Levie, R.: Aqueous acid-base equilibria ans titrations. Oxford University Press 1999. [5] Biggs, P.: Computers in chemistry OCP, Oxford 1999. [6] de Levie, R.: How to use Excel in analytical chemistry and in general scientific data analysis. Cambridge University Press 2001. ISBN 0521- 64282-5.

Recommended literature:

Berka, A., Feltl, L., Němec, I.: Příručka k praktiku z kvantitativní analytické chemie. Praha: SNTL, 1985. Fogl, J., Volka, K.: Analytické tabulky. VŠCHT Praha, FCHI, 1995. ISBN 80-7080-237-5. Fernando, Q., Ryan, M.D.: Calculations in analytical chemistry. New York 1982. Christian, G. D.: Analytical chemistry. 5th Ed., New York : John Wiley and Sons, 1994. Freiser, H.: Calculations in analytical chemistry – a spreadsheet approach. CRC Press, 1992.

Way of continuous check of knowledge in the course of semester

Incoming test (fundamental calculations in analytical chemistry), continuous tests, continuous check-up of programmes prepared on PC

E-learning

L. Bartoňová: Equilibria calculations in analytical chemistry - e-learning textbook supplied with animations.

Další požadavky na studenta

Programmes prepared on PC

Prerequisities

Subject has no prerequisities.

Co-requisities

Subject has no co-requisities.

Subject syllabus:

1. Chemical thermodynamics of solutions. Basic relations between thermodynamic variables, tabulated data. Equilibrium constants, activity, activity coefficients. Ionic strength of the solutions and their calculations. Standard states, theory of inter-ionic interactions, solvatation and association of ions, ionic radius. 2. General procedure of chemical equilibria calculations, algorithms of the solution of more complex equilibria, systematic approach to the equilibria calculations, balance equilibria equations – mass balance, electroneutrality of the solution etc. 3. Acid-base equilibrium, pH calculations of strong and weak acids and bases, hydrolysis of salts, pH of buffer solutions, Henderson – Hasselbach equation, buffer capacity, pH at elevated temperatures. Polyprotic acids and bases, distribution of given species (of acid or base) in the solution in dependence on pH, construction of logarithmic and semi-logarithmic diagrams and assessment of the distribution of given species at various pH (construction with and without PC), utilization of such diagrammes for the estimation of pH effect on other equilibria (e.g. chlatometric etc.) 4. Alcalimetric titrations. Titrant, analyte, titration curves for the titration of weak / strong acid or base, end point of the titrations, indicators. Construction of titration curves on PC - the effect of concentration of acid / base in the solution, the effect of dissociation constant etc. Utilization of mathematic methods for the evaluation of the titration curves. 5. Titrations in non-aqueous solutions, amfiprotic solvents, titrations of extremely weak acids and bases, titration curves, selection of the solvent in relation to the value of dissociation constant of weak acid / base, utilization, evaluation of the titration curves. 6. Complexometric equilibrium. Constants of stability / instability, titration curves, calculation of the equilibrium distribution of particular species of EDTA in the solution on pH, the effect of pH in chelatometric determination, construction of the titration curves on PC, utilization of mathematic methods for the evaluation of the titration curves. 7. Redox equilibrium. Redox reactions in organic chemistry, equilibrium constant of the reaction, equilibrium distribution of the given species in the solution, practical utilization of standard redox-potentials values, construction of the titration curves, end-point determination, utilization of mathematic methods for the evaluation of the titration curves. 8. Precipitation equilibrium. Solubility product, solubility, gravimetry, the effect of the common ion, of the indifferent electrolyte, pH and the creation of complex species on the solubility. Construction of titration curves, utilization of mathematic methods for the evaluation of titration curves. 9. Potentiometry and conductometry. Potentiometric titration curve, utilization of mathematic methods for the evaluation of the titration curves. Calculation of equilibrium constant of the reaction, galvanic cell, constant of conductometry cell, Ostwald´s law. 10. Polarography and voltametry. Diffuse current, polarographic wave. Calculation of the total number of electrons and protons exchanged within the polarographic reaction, evaluation of revesribile / irreversibile character of the polarographic reaction, the effect of pH on the shape of polarographic waves, utilization of voltametricmethods for the determination of mechanisms of complicated redox reactions. 11. Separation methods – extraction, Nernst´s law, distribution constant, extraction yield, distribution ratio, ion-exchangers, selection coefficient, ion-exchange capacity 12. Column chromatography. Elution parameters, reduced elution parameters, number of theoretical plates, number of effective plates, height-equivalent of theoretic plate, van Deemter´s equation, column efficiency. 13. Analysis of C, H, N, S and O – basic calculations. Analysis of gases using Orsat´s apparatus. Optical methods. Frequency, wave number, photon energy, grid resolution. Polarimetry, specific rotation. Refractometry, refractive index. 14. Absorption spectrometry. Spectral throughput, absorptance, reflectance, turbidity coefficient, Lambert – Beer´s law, molar absorption coefficient, mass absorption coefficient, mathematic methods for the evaluation of the simultaneous determination of 2 or more species.

Conditions for subject completion

Full-time form (validity from: 2014/2015 Winter semester, validity until: 2014/2015 Summer semester)
Task nameType of taskMax. number of points
(act. for subtasks)
Min. number of points
Exercises evaluation and Examination Credit and Examination 100 (100) 51
        Exercises evaluation Credit 45  21
        Examination Examination 55  30
Mandatory attendence parzicipation: Calculation on PC, calculation test, oral exam.

Show history

Occurrence in study plans

Academic yearProgrammeField of studySpec.FormStudy language Tut. centreYearWSType of duty
2014/2015 (N3909) Process Engineering (3911T008) Chemical and Physical Methods of Material Testing P Czech Ostrava 1 Compulsory study plan

Occurrence in special blocks

Block nameAcademic yearForm of studyStudy language YearWSType of blockBlock owner
FMST 2019/2020 Full-time English Compulsory 601 - Study Office stu. block
FMMI 2018/2019 Full-time English Compulsory 601 - Study Office stu. block
FMMI 2017/2018 Full-time English Compulsory 601 - Study Office stu. block
FMMI 2016/2017 Full-time English Compulsory 601 - Study Office stu. block
FMMI 2015/2016 Full-time English Compulsory 601 - Study Office stu. block
FMMI_N 2014/2015 Full-time Czech Compulsory 601 - Study Office stu. block