Molecular dynamics simulations of charged polyamide membranes for water purification - M2P2 Seminar

Department of Mechanical Engineering, Northwestern University, Evanston, IL, USA

Nanofiltration (NF) and reverse osmosis (RO) membranes that are widely used for water treatment and purification often have a negative membrane charge.  Here we explore the molecular level properties of the membrane nanostructure and charge as well as nanoscale transport of water and contaminants using molecular dynamics simulations.  We consider piperazine based polyamide membranes (typical of NF membranes).  The membranes are constructed using a virtual polymerization technique that includes carboxylate end groups, thereby accounting for the negative charge of these membranes.  Non-equilibrium simulations are performed in which water is forced at high pressure through the membrane. We consider ion complexation with the charged carboxylate end groups to examine the impact of solute-membrane charge interaction.  Using non-equilibrium molecular dynamics simulations to explore water and solute transport in polyamide membranes at the molecular level holds great promise for designing membranes for applications beyond desalination.  Funded by NSF Grant #CBET-1840816

 

Richard M. Lueptow is Senior Associate Dean at the McCormick School of Engineering and Applied Science, Co-Founder of the Master of Product Design and Development Program, Professor of Mechanical Engineering, and former Charles Deering McCormick Professor of Teaching Excellence at Northwestern University. He received his BS in engineering (1978) from Michigan Technological University and his master’s degree (1980) and doctorate (1986) in mechanical engineering from the Massachusetts Institute of Technology. He has five years of product development experience in the biomedical industry and over three decades of academic experience on the faculty at Northwestern University. His research interests and expertise range from fundamental flow physics to water purification to pattern formation. His current research focuses on membrane filtration and granular dynamics. He has published over 185 journal papers, received numerous teaching and research awards, and is a Fellow of both the American Physical Society and the American Society of Mechanical Engineers.