showing 5 related works from this author
Long-run operation of a reverse electrodialysis system fed with wastewaters.
2018
The performance of a Reverse ElectroDialysis (RED) system fed by unconventional wastewater solutions for long operational periods is analysed for the first time. The experimental campaign was divided in a series of five independent long-runs which combined real wastewater solutions with artificial solutions for at least 10 days. The time evolution of electrical variables, gross power output and net power output, considering also pumping losses, was monitored: power density values obtained during the long-runs are comparable to those found in literature with artificial feed solutions of similar salinity. The increase in pressure drops and the development of membrane fouling were the main det…
Effect of ion exchange capacity and water uptake on hydroxide transport in PSU-TMA membranes: A DFT and molecular dynamics study
2020
Abstract Anion Exchange Membranes (AEMs) are nowadays used in a very wide range of different applications, from electrodialytic systems for water treatment, to Fuel Cells for energy generation. In many of these cases, the AEM is in contact with water molecules, either in aqueous or gas phase, which can strongly interact with the AEM polymer, thus affecting membrane properties. The role of water in fully swollen AEM and its effect on the diffusion of hydroxide is the focus of this work. Density Functional Theory (DFT) based calculations were merged with Molecular Dynamics (MD) simulations coming to a more accurate description of the ionic exchange capacity effect on the hydroxide ion diffusi…
Advanced descriptors for long-range noncovalent interactions between SARS-CoV-2 spikes and polymer surfaces.
2021
The recent pandemic triggered numerous societal efforts aimed to control and limit the spread of SARS-CoV-2. One of these aspects is related on how the virion interacts with inanimate surfaces, which might be the source of secondary infection. Although recent works address the adsorption of the spike protein on surfaces, there is no information concerning the long-range interactions between spike and surfaces, experimented by the virion when is dispersed in the droplet before its possible adsorption. Some descriptors, namely the interaction potentials per single protein and global potentials, were calculated in this work. These descriptors, evaluated for the closed and open states of the sp…
A full-atom multiscale modelling for sodium chloride diffusion in anion exchange membranes
2021
Abstract 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 of chloride and sodium ions in polysulfone tetramethylammonium (PSU-TMA) membranes, with particular attention to the co-ion diffusion. The hydration of the PSU-TMA is computed as a function of the membrane ionic exchange capacity via Density Functional Theory (DFT) and used for carrying out molecular dynamics simulations (MD). An upgraded DFT-based approach is proposed to obtain the atoms’ charges used in the force field for the MD simulations. Three approaches hav…
A review of emerging trends in membrane science and technology for sustainable water treatment
2020
Abstract Access to clean or potable water will continue to be a global challenge in as much as sustainable solutions are far-fetched. It has become imperative to improve the efficiency of conventional membrane science and technologies for water treatment in order to reduce their deleterious impact on the environment. Some sustainability solutions have been proposed and studied in recent years. Therefore, a critical and comprehensive review of emerging trends in sustainable membrane-based desalination and wastewater treatment is presented in this paper. Some of the emerging trends in membrane science and technology for sustainable water treatment include the reuse of membranes, reuse of wast…