IDEA project: Theoretical investigations on Graphene oxide systems

The portion of potable water could be inadequate for half world population in the next 10 years because of climate changes, overpopulation, and poor management of water supply networks. The project IDEA [1] aims to use Graphene Oxide (GO) membranes to perform water desalination of marine water to supply freshwater shortage. GO is an adequate candidate for water separation because it leads to complete salts elimination with good permeability performances [2]. In order to use GO membranes on a large scale, GO must be supported to reach adequate processability and prevent it from flacking apart. A branch of the IDEA project addresses the GO system stability via Molecular Dynamics (MD). Here we present a step-by-step building process of a GO system by MD. We have built a model with staked GO sheets growing the system from a single sheet of GO (961 atoms) to a system of 8 GO sheets both in void (Figure 1a) and in water (Figure 1b). We also designed our first system of supported GO in water (Figure 1c). We present some initial results obtained from ongoing data-production dynamics addressing the stability of GO in water and the adhesion of GO to a polymeric substrate. Acknowledgements: This work was supported by the project ''Development of a solar powered, zero liquid discharge Integrated desalination membrane system to address the needs for water of the Mediterranean region'', (IDEA-ERANETMED2-72-357)