First-principles modelling of properties for cocrystals

SNIC 2020/5-5


SNIC Medium Compute

Principal Investigator:

Sven Öberg


Luleå tekniska universitet

Start Date:


End Date:


Primary Classification:

10403: Materials Chemistry



Cocrystals have gained much interest in recent years owing to their potential to improve the physicochemical properties of the parent compounds without affecting its covalent structure. Due to this ability cocrystals have shown potential applications in various industries such as textile, electronics, pharmaceuticals, energetic materials. The components of cocrystal are bound together by weak forces such as hydrogen bonding, π-π interactions, van der Waals interactions. Understanding of such interactions and implement its knowledge to design new functional solids has formed frontier area of research, known as crystal engineering. Crystal engineering though has been raised lot of interest in research community in recent years, still shows lot of potential to explore further. Especially theoretical investigation of driving force behind formation of intermolecular interactions between various molecules which leads to the formation of co-crystals has remain major research problem in the field of crystal engineering. In this project we will use DFT-based methods to calculate bulk modules, elastic constants, cohesive energies, other related properties at room temperature. The major challenge here is to describe hydrogen bonding, π-π interactions and van der Waals interactions using DFT-method at room temperature. This has not been done before for cocrystals.