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Chemistry (FCE)

Chemistry (FCE)

Doctoral Programme, Faculty of Chemical Engineering

The aim of the doctoral study programme Chemistry is to educate highly qualified specialists with theoretical knowledge and practical skills in analytical and physical chemistry. Graduates of this programme will be prepared for independent research career at academic institutions, universities or in practice in the field of drug analytical chemistry, forensic analytical chemistry, quality assurance and quality control in analytical chemistry, analytical data management, technical physical chemistry, thermodynamics, quantum chemistry, chemical physics, membrane engineering, etc.

Careers

A graduate of the programme will have theoretically and practically mastered experimental techniques and instrumentations of analytical and physical chemistry corresponding to his/her specialization and qualified knowledge of principles and possibilities of its use. Furthermore, the mastered methodology of interdisciplinary scientific work, modern laboratory and computational techniques, advanced methods of applied mathematics and statistics together with language- and soft-skills will ensure to the graduate the appropriate personnel growth, increased society prestige and better position on the labour market.

Programme Details

Study Language English
Standard study length 4 years
Form of study combined , full-time
Guarantor prof. Ing. Květoslav Růžička, CSc.
Place of study Praha
Capacity 25 students
Programme code (national) P0531D130022
Programme Code (internal) AD402
Number of Ph.D. topics 2

Ph.D. topics for study year 2024/25

Rational design of drug delivery systems: From <i>in silico</i> prediction of component compatibility to preparation and characterization

Granting Departments: Department of Physical Chemistry
Supervisor: prof. Ing. Michal Fulem, Ph.D.

Annotation


The objective of the thesis is to explore the current possibilities of in silico approaches as tools for the rational design of drug delivery systems. The project will consist of interconnected research activities involving both experimental and theoretical undertakings, which will lead to the development of an optimized computational tool for the selection of polymeric carriers for given drugs and subsequent optimization of the performance-related characteristics of the resultant drug delivery systems.
Contact supervisor Study place: Department of Physical Chemistry, FCE, VŠCHT Praha

Toward first-principles prediction of phase behavior for amorphous molecular materials

Granting Departments: Department of Physical Chemistry
Supervisor: Ing. Martin Klajmon, Ph.D.

Annotation


Knowledge of the phase behavior of substances is a key factor for the design of amorphous molecular materials, such as organic semiconductors or pharmaceutical formulations. Large structural and chemical variability of these materials require the application of computational screening methods that would enable fast and as-accurate-as-possible estimation of their bulk thermodynamic properties. Common molecular mechanics methods (e.g., grand-canonical Monte Carlo simulations) with classical force field models for predicting the phase behavior are notoriously challenging and give results that are far from acceptable numerical accuracy. Therefore, this thesis aims at developing a novel computational methodology based on a unique synergy of established first-principles electronic structure methods and efficient Monte Carlo simulations to map the thermodynamic properties (e.g., densities, enthalpies, and Gibbs energies) of different phases at a wide range of temperatures and pressures to construct global phase diagrams. Furthermore, this approach will enable a better understanding of the relationship between the molecular properties and interactions and the macroscopic phase transformations of bulk materials. At each stage, the developed methodology and its features will be compared with the available experimental data and results from existing computational approaches. Since it is expected that the methodology will exploit various different computational frameworks, the project will also include the creation of program tools for the required interfaces and processing of the simulated data in a form that would allow automation of the calculations, making the developed methodology available to a broader community.
Contact supervisor Study place: Department of Physical Chemistry, FCE, VŠCHT Praha
Updated: 9.2.2024 12:34, Author: Jan Kříž

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