Ultrathin Molecular-Layer-by-Layer Polyamide Membranes: Insights from Atomistic Molecular Simulations

• DOI: 10.1021/acs.jpcb.6b02801
• Publication Date: 2016-08-25T12:07:51Z
• Authors: Thilanga P. Liyan...; James F. Sturnfield; Coray M. Colina
• Keywords: Interfacial polymerization; Degree of polymerization

In this study, we present an atomistic simulation study of several physicochemical properties polyamide (PA) membranes formed from interfacial polymerization or a molecular-layer-by-layer (mLbL) on silicon wafer. These are composed meta-phenylenediamine (MPD) and benzene-1,3,5-tricarboxylic acid chloride (TMC) for potential reverse osmosis (RO) applications. The mLbL membrane generation procedure the force field models were validated, by comparison with available experimental data, hydrated density, swelling, pore size distributions PA polymerization. Physicochemical such as free volume, thickness, degree cross-linking, atomic compositions, average molecular orientation (which is relevant membranes) compared these different processes. investigated systematically respect to TMC monomer growth rate per substrate surface area, MPD/TMC ratio, number deposition cycles. Atomistic simulations show that generates constant film if both ratio kept constant. increases ratio. Furthermore, it was found one hand density volume varies significantly rate, while other cross-linking composition considerably Additionally, MPD orient at tilted angle surface, where their angular distribution depend This illustrates can play crucial role in understanding structural empower design next RO created