A tantárgy adatlapja ebben a tantervben:
Adatlapverzió:
Budapest University of Technology and Economics
Faculty of Chemical Technology and Biotechnology
Vegyészmérnöki mesterképzési szak nappali MSc

Subject data sheet

Chemical simulations

Name of the subject in Hungarian: Kémiai szimulációk

Course ID Assessment Credits
BMEVESAM305 2+1+0/v 5

Responsible person and department:

  Julianna Oláh

Lecturer:

Subject is based on:

Aim of the subject:

How can we design new materials and processes? How can we gain a comprehensive understanding of the structure and reactivity of materials? Nowadays chemical simulations play an essential role in engineering work. This subject presents the background and practice of chemical simulations used in modern industrial development and in academic research. These can be applied e.g., for drug design, catalyst development, modelling the properties of polymers, prediction and interpretation of molecular spectra, and design of chemical reactors. The necessary mathematical and physical background is introduced. Quantum chemical and force field based, as well as continuum and machine learning simulations are all presented. Several examples and practical exercises help to learn the application and approach.

Program of the subject has been developed by:

Last modified: 2023-11-16 12:30:24