Pressure driven nonequilibrium steady-state process of a fully atomistic model of a cross-linked PA membrane has been investigated using atomistic MD simulations. Results showed that the interfacial roughness is critical to protein attachment which causes a decrease in water flux. Protein undergoes secondary structural changes after adsorption on the membrane, which leads to strong protein−surface interactions. The models were able to mimic water permeation close to the experiments even in a low pressure such as 5 MPa, while all the electrolytes being tightly surrounded by hydration water, were effectively screened at the membrane surfaces. The increase in pressure difference facilitates the faster transportation of water molecules through the membrane with a reduced coordination number without affecting the membrane or water structure significantly. Water flux and the corresponding pressure difference demonstrates a linear relationship.

Biofouling and molecular transfer of a cross-linked aromatic polyamide membrane by non-equilibrium atomistic simulation

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.