From Molecules to Bulk – Scale-bridging Approaches in Mechanochemistry and Beyond

  • Speaker:

    Tim Neudecker (University Bremen)

  • Time:12:00 - 12:30

  • Abstract

     

    Tim Neudecker

     

    University Bremen

     

    When chemical substances are subjected to mechanical forces, geometrical, electronic and spectroscopic properties of the constituent molecules change. In most cases, however, it is not known how the mechanical force propagates through the material and how the structural changes at the molecular level arise. The reason for this is that several orders of magnitude, both in time and length, separate the macroscopic and molecular mechanochemical processes, which is a challenge for simulation methods in mechanochemistry. In some cases, the question arises how many molecules are required for a molecular cluster to show bulk behavior. [1] In this talk, scale-transcending approaches in computational mechanochemistry [2] and high-pressure chemistry [3] will be introduced and their application in the simulation of mechanochromic materials [4] and processes in diamond-anvil cells [5] will be presented. 

     

    [1] N. Sieroka, T. Lossau, T. Neudecker, Chem. Eur. J. 2024, 30, e202303868.

    [2] H. Wang, S. Benter, W. Dononelli, T. Neudecker, J. Chem. Phys. 2024, 160, 152501.

    [3] F. Zeller, C.-M. Hsieh, W. Dononelli, T. Neudecker, WIREs Comput. Mol. Sci. 2024, 14, e1708.

    [4] S. Kumar, B. Demir, A. Dellwisch, L. Colombi Ciacchi, T. Neudecker, Macromolecules 2023, 56, 8438-8447.

    [5] P. Pracht et al., J. Chem. Phys. 2024, 160, 114110.