2024 Winter Molecular Simulation Seminar
Room 302, the 2nd experimental building at POSTECH
Presenter: Seonghyeon Kang
Polarization is one of the most fundamental and important concepts in various dynamic behaviors of molecules, especially as it can be induced in response to changes in the chemical environment. However, conventional molecular dynamics frameworks cannot mimic these kinds of phenomena due to fixed atomic charges during simulation. For this reason, several methodologies have been developed to describe the polarization of molecules within existing molecular dynamics techniques. This approach is called "Polarizable Molecular Dynamics Simulation." Polarizable molecular dynamics simulation introduces charge or dipole fluctuations in each of the molecules. These fluctuations enable molecule models to reflect differences in external electric fields. Furthermore, this methodology has expanded the scope of research fields that molecular dynamics simulations can cover, especially in the realms of energy materials and biomolecules.
In this seminar, three topics of this scheme will be treated. The first topic is the limitations of non-polarizable and the necessity of polarizable molecular dynamics simulation. In this topic, I’ll explain the phenomena which conventional non-polarizable simulation cannot cover and the importance of introducing polarization[1,2]. The second topic is three representative methods(fluctuating charge[3], induced point dipole[4], and drude oscillator[5]) for it. The basic principles and technical issues of these three methods will be discussed. In the last topic, several case studies of polarizable molecular dynamics simulations in various research fields will be introduced, especially in energy materials[6] and biomolecules[7,8].