Molecular dynamics simulations of polymeric structure and alcohol-membrane surface affinity of aromatic polyamide membranes

► Bulky side groups inhibited polymeric chain packing and promoted the formation of large-membrane free volumes. ► Elevated temperature promoted polymeric chain mobility and fluctuation, resulting in expanded cavities. ► Alcohols had a high affinity to the membrane surface, which enhanced the alcohols movement onto membrane cavities. ► Methanol had a low mobility within the membrane due to its large size and high affinity to the membrane.