Understanding the Role of Dispersion Interactions in the Mechanical Properties of Molecular Crystals

• Applicant: Professor Dr. Alexandre Tkatchenko
• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces ; Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Theoretical Condensed Matter Physics
• Term: from 2015 to 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 271390424

Molecular materials are of great fundamental and applied importance in science and industry, with numerous applications in pharmaceutics, food science, electronics, sensing, and catalysis. The mechanical properties of molecular crystals is an area that has received particular experimental attention in recent years. The understanding and ability to make prediction of the mechanical response of molecular crystals would have far reaching consequences for the pharmaceutical industry (formulation of drugs in tablets), organic electronics (flexible and conducting materials), and energetic materials. While many of these applications and phenomena have been proposed, they are not yet well understood and there are no established structure/property relations for molecular crystals.The primary objective of the project is to gain a deeper understanding of the mechanical properties of molecular crystals from first principles, with particular focus on understanding the role of van der Waals dispersion interactions on these properties. The first step in this process is to probe the elastic properties for a series of model systems that have good experimental data. Comparison of these data with computational predictions, using various levels of theory, will enable us to understand which approach is necessary to model more complex systems. The second stage of the project will focus on two key areas of application of "mechanochemistry": pharmaceuticals and flexible materials.This project will contribute to both the theoretical and practical understanding of mechanical properties of molecular crystals. Firstly, we will identify the level of theoretical description necessary to accurately study the response of molecular crystals to external perturbations. Secondly, we will study systems of great current interest, opening new directions in the design and development of novel pharmaceuticals and flexible materials.

• DFG Programme: Priority Programmes
• Subproject of: SPP 1807: Control of London Dispersion Interactions in Molecular Chemistry