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Lecturer(s)
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Skopal František, doc. Ing. CSc.
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Course content
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Introduction, evolution trends of calculation methods. Numerical solution of algebraic equations. Numerical solution of system of linear equations. Numerical solution of system of non-linear equations. Interpolation, numerical derivation and integration. Numerical solution of ordinary differential equations. Formulation and modelling of physico-chemical problems, physical reality, simulation. Mathematical description of the models, criteria. Mass and energetic balances. Solving of mathematical models, classification, methods and ways of solving. Analysis of relations between the quantities, linear and multiple linear regression. Non-linear regression, optimization methods, directly seeking and derivative methods. Factor analysis, usage and importasnce, multivariable systém, Placket-Burman method.
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Learning activities and teaching methods
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Work with text (with textbook, with book)
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Learning outcomes
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The goal of the course is to create the complex presumptions for mathematical and physical formulations of routine problems in physical chemistry. Absolvent of this course is able to construct statistical and mechanistical models and analogies, their description, planning of experiments and data processing, verification and prediction of actions.
Checks of the study have written form with the possibility of use of arbitrary literature and databasies. The student solves the given problem separately and/or with discussion as from the physical formulation over a mathematical model up to the final processing of results.
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Prerequisites
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Good knowldege of mathematics, physics and physical chemistry, creative ability in the description of the reality
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Assessment methods and criteria
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Oral examination
Written exam with the possibility of the use of any literature and entering databases. The student solves individually and/or by discussion the given problem from the physical formulation over mathematical model to final processing of results
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Recommended literature
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Caldin E. F. Fast Reactions in Solution. Blackwell scientific publications Oxford, 1964.
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Černá, R., Machalický, M., Vogel, J., Zlatník, C. Základy numerické matematiky a programování. SNTL Praha, 1987.
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Erfurth H., Just G. Modelování a optimalizace chemických procesů. SNTL Praha, 1979.
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Ondráček E., Janíček P. Výpočtové modely v technické praxi. SNTL Praha, 1990.
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Skopal F. Skopal F.: Formulace a modelování problémů ve fyzikální chemii. Univerzita Pardubice, 1992.
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Wiliam B.I. Statistical Analyzes for Multivariable Systems, Chem. Ing. 29, 69,. 1970.
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