(366f) An Integrated Multiscale Modeling and Experimental Approach to Design Fouling-Resistant Membranes

¹Linkel Boateng, ¹Ryan Monk, ²Peng Xie, ¹Anna Malakian, ¹Steven Weinman, ²David Ladner, ³Ilenia Battiato, ¹Scott Husson, ¹Sapna Sarupria

¹Department of Chemical & Biomolecular Engineering, Clemson University, Clemson, SC 29634

²Department of Environmental Engineering & Earth Science, Clemson University, Anderson, SC 29625

³Department of Mechanical Engineering , San Diego State University, San Diego, CA 92182

Abstract

Membrane fouling is one of the largest costs associated with membrane processes in water treatment. The fouling propensity of a membrane depends greatly on its surface properties such as chemistry and roughness. An in-depth understanding of membrane fouling behavior under different conditions requires extensive investigations. In our research efforts, we use a combination of modeling and experimental studies to identify mechanistic strategies for fouling control in membranes. The overall goal of the study is to engineer new nanofiltration and reverse osmosis (RO) membranes that combine chemical modifications with physical patterning to reduce fouling.

Molecular dynamics (MD) simulations are performed to elucidate membrane fouling mechanisms and to estimate membrane properties at the molecular scale. Specifically, we calculate the potential of mean force between the foulants and the membrane surface to quantify the strength of foulant-membrane interaction. This information obtained from the MD simulations is incorporated into a computational fluid dynamics (CFD) model to predict the fouling behavior on the membrane at the continuum scale. We will discuss the details of this multiscale modeling approach and report results on the fouling behavior of the membrane at the molecular and continuum scales. The modeling results will be compared to experiments to assess the effectiveness of the current multiscale approach.