Investigador: Juan M. López Encarnación
Descripción: The electronic and molecular structures, energetics and thermal stability of embedded draw solutes into a polymer-based membrane play a central role in the overall performance of these novel materials for water reclamation. The computational aid design is an important tool to assist the experimental approach from the synthesis to the characterization and functionality of these materials. Here, the scope of work will be focus on: a) study the structural, energetics and dynamics aspects of embedded trimethylamine N-oxide (TMAO) derivative into a polysulfone-based membrane; and b) elucidate the mechanistic aspects of byproducts generation due to the reaction of reactive oxygen species (ROS) with molecules that could be present in the feed solution such as Urea and Creatinine on MoS2 and WS2 surfaces. The computations will be based on the stateof- the-art density functional theory and ab initio molecular dynamics. It is expected that the results obtained will serve both as an aid in interpreting the findings of the experimental studies of these systems currently underway at the Nicolau’s group at the University of Puerto Rico, Rio Piedras Campus, and as a guide to future experiments.