The internship’s goal was to study the theoretical approaches to modeling real chemical systems that are used in industry and medicine, focusing on modeling methane to methanol oxidation processes in porous zeolite structures using VASP (Vienna Ab initio Simulation Package). VASP is intended for modeling periodical structures. Using this approach prior to an experiment allows to considerably modify and decrease the costs of the real technological process.
VASP simulation package is similar to GAUSSIAN and QUANTUM ESPRESSO, and can be used on Eindhoven Technical University’s supercomputer. Thanks to collaboration with Evgeniy Pidko, professor at the Eindhoven Technical University, students from the SCAMT Laboratory got access to the Dutch supercomputer, as well as the opportunity to study and explain important processes used in industry.
“This is my first international internship, shares Elena Khramenkova. Studying in an international group was most interesting. Many of those who I worked with wanted to come study at ITMO University, or take part in its international projects.”
In half a year, Anna Simagina, another staff member of the SCAMT Laboratory, will also go to do an internship at Eindhoven.
