6 ECTS credits
155 h study time
Offer 1 with catalog number 4023221FNR for all students in the 1st semester at a (F) Master - specialised level.
The course consists of 8 chapters articulated around a specific model system. The model system chosen, calcium oxalate, is justified by the fact that the materials has physicochemical properties which are very size dependent and show the ideal complexity to be used as a case study for calculation methods and structural model construction. Moreover, calcium oxalate is a system that is of importance is many domains of chemistry: from nuclear chemistry, inorganic, geochemistry, biochemistry, and organic chemistry. From the bulk to the interface the models of calcium oxalate are typical for the characterization using multi scale methodologies.
The different chapters treated are the following, After a general introduction, a chapter will be dedicated on the building of pertinent models to study specific physicochemical phenomena. A short overview of the quantum chemical description of the interatomic and intermolecular interactions followed by a classical description and the construction of a force field will be given. Geometry optimization and the search of local minima, and molecular dynamics, are introduced and discussed. The calculation of energy and geometry derived properties will be illustrated by the prediction of particle morphologies.
The influence of molecular adsorption on the particle morphologies will be used as a example to illustrate surface reactivity and heterogenous catalysis. Finally, special attention will be drawn to nucleation phenomena, which combine intermolecular interactions and large particle properties.
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In the last two decades a wide range of modelling methods have been developed in order to treat particular properties related to the size of the studied system. The objectives of this course are the general understanding of the modelling methodologies and strategies to study the physicochemical properties of matter from atomic to 100 nanometer scale.
Atoms and molecules can be accurately investigated using quantum chemical calculation methods, as well as solids with small unit cells. When more complex systems are considered, such as interfaces, or dynamics effects, other less computationally demanding calculation methods are needed.
At the end of the course, students must be able to evaluate the different possible modeling methodologies versus the size of the studied system and the aimed properties. A link with the physical chemistry and computational chemistry courses as well as applied structural properties of chemical compounds and phenomena that they studied during the Bachelor is made. Based on scientific publications, students must critically describe the proposed scientific approach and be able to discuss any published results. They must also be able to propose combinations of modeling techniques to explain the chemical structure of a complex chemical system as accurate as possible.
The final grade is composed based on the following categories:
Oral Exam determines 80% of the final mark.
PRAC Practical Assignment determines 20% of the final mark.
Within the Oral Exam category, the following assignments need to be completed:
Within the PRAC Practical Assignment category, the following assignments need to be completed:
The evaluation exist of the grade obtained at the final oral exam 80%, and the grade obtained on the practical task done during the year (20%)
This offer is part of the following study plans:
Master of Chemistry: Analytical and Environmental Chemistry