Notes on molecular fragmentation and parameter settings for a dissipative particle dynamics study of a C10E4/water mixture with lamellar bilayer formation

For each mesoscopic dissipative particle dynamics simulation deliberate choices must be made regarding adequate molecular particle decompositions, isotropic particle–particle repulsions aij, as well as the physical parameter settings that guide the simulation. Usually, these choices are based on theoretical considerations, experimental findings, experience, or a series of conjectures. In our new article titled “Notes on molecular fragmentation and parameter settings for a dissipative particle dynamics study of a C10E4/water mixture with lamellar bilayer formation” recently got published in the Journal of Cheminformatics, we present an alternative approach based on an experimentally well-characterized lamellar bilayer superstructure.

Bänsch, F., Steinbeck, C. & Zielesny, A. Notes on molecular fragmentation and parameter settings for a dissipative particle dynamics study of a C10E4/water mixture with lamellar bilayer formation. J Cheminform 15, 23 (2023)