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Computer Simulation Methods of Soft Matter
 Kazakov, Aleksandr ; Uhlík, Filip (advisor) ; Bačová, Petra (referee) ; Jirsák, Jan (referee)
iii CHARLES UNIVERSITY Faculty of Science Department of Physical and Macromolecular Chemistry Doctoral Thesis Computer Simulation Methods of Soft Matter by MS. Aleksandr D. KAZAKOV Abstract This thesis is dedicated to the theoretical study of hydrogels under different con- ditions, and implementing new simulation approaches: for polymer- and carbon- based systems. The hydrogel was modeled with presence of multivalent ions at good solvent conditions and with presence of monovalent ions at different salt concentrations and different pH pK values at poor solvent conditions. The competition between elec- trostatic repulsion with short-range hydrophobic interactions in case of pH-respon- sive polyelectrolyte lead to first-order transition in the system. The study has shown how to utilize and to tune the transition with respect to parameters. A novel hybrid MC-SCF method was implemented, which combines a mean- field representation by the machinery of Scheutjens - Fleer self-consistent field and a coarse-grained model driven by the Monte Carlo method. The study provides a comparison of the novel method with pure coarse-grained and mean-field methods. The family of fullerenes with an even number of carbon atoms n = 20-80 was calculated using the DFT method and subsequently trained using a convolutional neural network...
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