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Last update: Pátková Vlasta (09.01.2018)
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Last update: Pátková Vlasta (09.01.2018)
The students will be able to: Understand fundamentals of (classical) molecular systems Apply statistical and simulation methods for stochastic processes Determine measurable (macroscopic) quantities from the molecular characteristics of matter |
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Last update: Pátková Vlasta (09.01.2018)
R:Malijevský A, Lekce ze statistické termodynamiky, VŠCHT, Praha, 2009, 978-80-7080-710-1 R:Nezbeda I.,Kolafa J.,Kotrla M., Úvod do počítačových simulací. Metody Monte Carlo a molekulární dynamiky, Karolinum, Praha, 2003, 80-246-0649-6 A: Atkins P.W., de Paula J., Physical Chemistry, Oxford University Press, 2010, 978-0-19-954337-3 A: Frenkel D.,Smit B, Understanding Molecular Simulation � From Algorithms to Applications, New York, 2002, Academic Press, 0-12-267351-4 A: Allen M. P.,Tildesley D. J., Computer Simulation of Liquids, Oxford, Clarendon Press, 2002, 0-19-855375-7 |
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Last update: Pátková Vlasta (09.01.2018)
http://www.vscht.cz/fch/cz/pomucky/kolafa/N403027.html |
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Last update: Kolafa Jiří prof. RNDr. CSc. (08.02.2018)
1. Classical thermodynamics - a brief overview. Basic principles of statistical mechanics, ergodic hypothesis. Phase space. 2. Mathematical statistics - main distributions: binomial, Poisson, Gaussian. Mean and fluctuation. Stirling's formula (derivation). 3. Microcanonical ensemble. Entropy as a measure of chaos. A link between statistical mechanics and thermodynamics. 4. Virial and equipartition theorem. Calculation of energy and specific heats - examples. 5. Canonical and grand-canonical ensembles. Thermodynamic functions and their fluctuations. Partition function. 6. Ideal gas: from the partition function towards the equation of state. 7. Non-ideal systems. Molecular models. Correlation functions and structure factor. Virial expansion. 8. Application I: Calculation of equilibrium constant for the chemical reactions in the gas phase. 9. Application II: harmonic ideal crystal and black-body radiation. 10. Modeling in chemistry: forces between molecules, force field. Molecular mechanics. Boundary conditions, calculation of long-range forces. 11. Molecular dynamics: integrators, integrals of motion. Thermostat and barostat. 12. Monte Carlo: Markov Chain, Metropolis Algorithm. Random numbers. MC in different ensembles. Optimization. 13. Computer Experiment: design, measurement of quantities, analysis of uncertainties. 14. Kinetic quantities in equilibrium and non-equilibrium MD. Brownian dynamics and dissipative particle dynamics. |
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Last update: Pátková Vlasta (09.01.2018)
Physical chemistry I and II |
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Last update: Řehák Karel doc. Ing. CSc. (02.03.2018)
Elaboration of an individual project. Comutational tests. Oral exam. |
Teaching methods | ||||
Activity | Credits | Hours | ||
Obhajoba individuálního projektu | 0.5 | 14 | ||
Účast na přednáškách | 1.5 | 42 | ||
Příprava na přednášky, semináře, laboratoře, exkurzi nebo praxi | 1.5 | 42 | ||
Práce na individuálním projektu | 1 | 28 | ||
Příprava na zkoušku a její absolvování | 1 | 28 | ||
Účast na seminářích | 0.5 | 14 | ||
6 / 6 | 168 / 168 |