HomePh.D. Study at IOCBArchive - 2009Physical Chemistry

Physical Chemistry

Tutor Doc. RNDr. Petr Bouř, CSc.
Team Petr Bouř
Topic Development of molecular dynamics for transport processes
Faculty MFF UK

Natural phenomena can be simulated by molecular dynamics at the atomic level. Is is somewhat restricted to inter-molecular interactions. For many important phenomena in chemistry (electrophoresis, chromatography) and biology (ion transport) adaptation of existing techniques is needed. Lately chiral separation in liquid chromatography has been simulated firstly in our institute. In the project programs (written mainly in Fortran and Pascal) should be further improved to enable long-time transport processes simulations. This should be newly expanded by consideration of an external field. Hopefully, the simulations will be confirmed experimentally.