615-0801/01 – Numerical Methods in Analytical Chemistry (NMACH)
| Gurantor department | Department of Analytic Chemistry Processes | Credits | 6 |
| Subject guarantor | doc. Mgr. Lucie Bartoňová, Ph.D. | Subject version guarantor | doc. Mgr. Lucie Bartoňová, Ph.D. |
| Study level | undergraduate or graduate | Requirement | Compulsory |
| Year | 1 | Semester | summer |
| | Study language | Czech |
| Year of introduction | 2004/2005 | Year of cancellation | 2013/2014 |
| Intended for the faculties | HGF, FMT | Intended for study types | Follow-up Master |
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:
Recommended literature:
Additional study materials
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.
Other requirements
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
Occurrence in study plans
Occurrence in special blocks
Assessment of instruction
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