Multiscale molecular simulations of the formation and structure of polyamide membranes created by interfacial polymerization

• DOI: 10.1016/j.memsci.2016.11.024
• Publication Date: 2016-11-24T10:33:10Z
• Authors: J. Muscatello; E.A. Müller; A.A. Mostofi; A.P. Sutton
• Keywords: Interfacial polymerization; Oligomer; Amide

Large scale molecular simulations to model the formation of polyamide membranes have been carried out using a procedure that mimics experimental interfacial polymerization trimesoyl chloride (TMC) and metaphenylene diamine (MPD) monomers. A coarse-grained representation monomers has developed facilitate these simulations, which captures essential features stereochemistry amide bonding between them. Atomic models are recreated from final representations. Consistent with earlier treatments, formed through growth aggregation oligomer clusters. The inhomogeneous, displaying opposing gradients trapped carboxyl amine side groups, local density variations, regions where is reduced as result process. We observe reaction self-limiting simulated display thickness 5–10 nm. They also surface roughness 1–4 Comparisons made recently published results on structure chemistry some interesting similarities differences found.