Theoretical Materials Design (BB2340)
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Area: Theoretical Chemistry
4-th year Chemistry
Time Period: 4
Lectures: 30 h
The progress of modern technologies and their applications
in various fields of industry are directly bound to the development of novel multifunctional
materials, which combines several desirable (e.g. magnetic, optical) properties.
The demand for a new materials with a unique set of properties are expected to
grow significantly in the near future as the search for more efficient and environment-friendly
technological processes intensifies. This course aims to introduce students to
theoretical material design and covers basic physical principles behind various
material modeling approaches (chemical bonds, polarity and electronic structure
concepts) as well as to describe commonly used spectroscopic techniques used for
the investigation and characterization of various materials at the molecular level.
The course covers basic techniques in modeling of optical, electronic and magnetic
properties and rigorously connects these properties to various experimental techniques
used to characterize materials. Apart from giving a theoretical background in
rational material design, this course also gives the opportunity for students
to gain experience in practical applications of various modeling techniques for
prediction of the optical and magnetic properties of materials via specifically
tailored computer exercises.
- Electric and magnetic
fields interacting with molecules and materials.
- Basic techniques for
the evaluation of molecular properties.
- Optical techniques: Optical absorption,
fluorescence, phosphorescence and dichroism.
- X-ray techniques: X-ray diffraction
and X-ray spectroscopies.
- Magnetism from the molecular perspective: magnetizability
and molecular magnets.
- Magnetic resonance techniques: nuclear magnetic
resonance and electron paramagnetic resonance properties.
- Molecular electronics:
Basic properties of molecular electronic devices.
- Relations between microscopic
and macroscopic properties.
- Materials with periodic symmetries; polymers
- Materials without periodic symmetries; amorphous solids
- Nanomaterials and nanoparticles
structure-property and structure-function relationships.
- Some rules of
thumb for rational design of materials
- Overview of modern modeling methods
for the prediction of properties.
Three years at the School of Chemistry, Chemical Engineering and Biotechnology,
KTH, or equivalent.
- Courses in Quantum Mechanics, Quantum Chemistry
and Molecular Modeling are helpful.
- Some basic experience with computers.
- Written exam.
- Written report
for the computer exercises.
book - "Molecular Materials with Specific Interactions" W.A. Sokalski,
- Distributed Notes.
- Instructions to computer
Registration: Kansli KKB
Zilvinas Rinkevicius, tel. 5537 8418, email@example.com