Joint publication on molecular dynamics of pore diffusion of nanoparticles
Understanding diffusion of molecules or nanoparticles in pores is critical for the design of chemical reactions as well as separation processes by chromatography, adsorption, or porous membranes. Our group contributed to a recent paper that resulted from a broader collaboration within the Collaborative Research Centre CRC 1411 “Design of Particulate Products”. In this work by Andreas Baer et al., molecular dynamics was applied to determine mean diffusion coefficients of fullerenes (“buckyballs”) in slit nanopores.
Publication details:
Andreas Baer, Paolo Malgaretti, Malte Kaspereit, Jens Harting, Ana-Sunčana Smith:
Modelling diffusive transport of particles interacting with slit nanopore walls: The case of fullerenes in toluene filled alumina pores.
Journal of Molecular Liquids p. 120636, 2022
DOI: 10.1016/j.molliq.2022.120636
The work was supported by the German Science Foundation (DFG) through the Collaborative Research Centre CRC 1411 “Design of Particulate Products”.