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. Then, polymer-CNTs MMX models were simulated by mesoscale simulation. Modeling results were validated by experimental data, highlighting the effect of polar groups on the functionalized CNTs and the better dispersion, both in the casting solution and in the formed membrane.
How to improve miscibility of carbon nano-tube in mixed matrix membranes: a mesoscale simulation
TOCCIElena;FONTANANOVA Enrica;DRIOLI Enrico
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. Then, polymer-CNTs MMX models were simulated by mesoscale simulation. Modeling results were validated by experimental data, highlighting the effect of polar groups on the functionalized CNTs and the better dispersion, both in the casting solution and in the formed membrane.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
