A novel full-atom multiscale method, combining different computational approaches and aimed to describe diffusion of multiple ions in anion exchange membranes (AEM), is presented. The method is used to evaluate diffusion ...

The interaction between NaCl and 1,2-dimethoxyethylene is used to model ion binding to a neutral polymer. The relative binding energies involving different ion-polymer structures were calculated using minimal basis STO-3G ...

The ability to entrap drugs within vehicles and subsequently release them has led to new treatments for a number of diseases. Based on an associative phase separation and interfacial diffusion approach, we developed a way ...

We report an enhanced luminescence of cast films of poly(p-phenylenevinylene) (PPV), where the energy transfer among adjacent polymer chains was controlled by varying the concentration of counterions in the synthesis. Using ...

Salt-free catanionic systems based on fatty acids and cationic surfactants are known to exhibit a broad polymorphism by simply tuning the molar ratio between the two components. In the case of fatty acid combined with ...

Under air atmosphere, the photocatalytic discoloration of malachite green (MG) aqueous solutions (atriphenylmethane dye) in the presence of TiO2 and UV light followed an oxidative pathway, involving an N-demethylation ...