Carbon nano-tubes (CNTs) have attracted researchers' attention due to their peculiar tube-like structures having potential of size-sieving effects. Accordingly, there have been various studies to apply CNTs to membrane filtration technologies such as gas separation, water filtration, and ion exchange membranes, where a representative way is to incorporate CNTs into polymers as composite membranes or mixed matrix membranes (MMXs). In this study, simulation studies were performed to improve the understanding about the fundamental aspect related to the MMMs. In particular, three important components of polymer, solvents, and CNTs were analyzed by molecular dynamics (MD) simulation as well as quantum mechanics (QM) and mesoscale simulation. For examples, solubility parameters were calculated by MD, and molecular structures of penetrants were suggested by QM. Finally, polymer-CNTs MMX models were simulated by mesoscale simulation.
Simulation Study of Carbon Nano-Tube and Polymer Mixed Matrix Membranes
TOCCI Elena;
2015
Abstract
Carbon nano-tubes (CNTs) have attracted researchers' attention due to their peculiar tube-like structures having potential of size-sieving effects. Accordingly, there have been various studies to apply CNTs to membrane filtration technologies such as gas separation, water filtration, and ion exchange membranes, where a representative way is to incorporate CNTs into polymers as composite membranes or mixed matrix membranes (MMXs). In this study, simulation studies were performed to improve the understanding about the fundamental aspect related to the MMMs. In particular, three important components of polymer, solvents, and CNTs were analyzed by molecular dynamics (MD) simulation as well as quantum mechanics (QM) and mesoscale simulation. For examples, solubility parameters were calculated by MD, and molecular structures of penetrants were suggested by QM. Finally, polymer-CNTs MMX models were simulated by mesoscale simulation.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
