Multiscale molecular simulations of the formation and structure of polyamide membranes created by interfacial polymerisation (Supporting material)

J Membrane Sci 527 , 180–190 (2017). Large scale molecular simulations to model the formation of polyamide membranes have been carried out using a procedure that mimics experimental interfacial polymer- ization of trimesoyl chloride (TMC) and metaphenylene diamine (MPD) monomers.

A coarse-grained representation of the monomers has been developed to facilitate these simulations, which captures essential features of the stereochemistry of the monomers and of amide bonding between them. Atomic models of the membranes are recreated from the final coarse-grained representations. This data set includes both the programs needed to recreate the data and final atomistic configurations (LAMMPS) for the membranes described in the original publication.