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Theoretical Physical Chemistry and Applied Chemistry Education

PD Dr. Thomas Kraska
Institute for Physical Chemistry
Department of Chemistry

In addition to experimental methods, theoretical-mathematical methods are used to investigate physicochemical phenomena, processes and data. For example, molecular dynamics simulations can be used to gain fundamental insights at the atomic and molecular level. Mathematical models such as equations of state can be used to study thermodynamic data or phase diagrams with transitions between different states of matter. In addition to gaining knowledge, theoretical methods contribute to the development and optimization of technical processes.

Molecular dynamics simulations are used to investigate the nucleation and the different growth processes of metallic, molecular and pharmaceutical pharmaceutical nanoparticles from the gas phase as well as from supercritical CO2 phase.

Mathematical modeling and simulations are also the subject of chemistry classes. These are often analytical models such as the law of mass action or Faraday's laws. In addition, simulations can be used as a method for teaching and deepening chemical relationships, especially at the particle level. Here, a haptic-playful approach is possible, which leads to processes that essentially correspond to the processes of a simulation program.

Computational chemistry

Source: Zuse Forum 6/1964 S. 15, with kind permission of Professor Dr.-Ing. habil. Horst Zuse