Molecular dynamics simulation of Ag@MoS2 nanocomposite membrane as a new nanofiltration membrane

H Akbarzadeh and E Mofidnia and M Abbaspour and E Mehrjouei and S Salemi and N Abareshi, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 718, 136862 (2025).

DOI: 10.1016/j.colsurfa.2025.136862

In the desalination process, the trade-off coordination between water permeability and salt rejection is a major challenge that requires precise adjustment of membrane properties and operational conditions. Using membrane materials with a nanostructured design that can provide suitable pores for water molecules while limiting the passage of salt ions can help achieve this balance. In this study, a novel composite membrane consisting of MoS2 layers and metal nanoparticles is introduced. In other words, in this work, the performance of pure MoS2 and Ag@MoS2 membranes in water desalination has been compared using molecular dynamics simulation. In order to investigate the effect of size and density of silver nanoparticles in the membrane, five different systems have been simulated, including MoS2 membrane with three 55-atomic silver nanoparticles (3Ag55@MoS2), three 147atomic silver nanoparticles (3Ag147@MoS2), five 55-atomic silver nanoparticles (5Ag55@MoS2), and five 147atomic silver nanoparticles (5Ag147@MoS2). The simulation results showed that nanoparticles with large size and low density increased the interlayer distance and free volume of pure MoS2 membrane, which led to an increase in the water flux. An increase in the density of nanoparticles and the resulting spatial barrier caused a reduction in the water flow. The results also showed that the membrane containing nanoparticles with large size and low density (i.e. 3Ag147@MoS2) had excellent selectivity (100 %) towards salt ions at low pressures implemented in this study (5 MPa). However, by increasing the pressure to 50 and 200 MPa, their selectivity decreased to 94 % and 85 %, respectively. In general, in this study, it has been shown that by precisely tuning the size and density of the metal nanoparticles, an ideal membrane for desalination can be achieved-one that enhances both water flux and salt rejection while consuming low energy. It is expected that the results of this study can help researchers in the field of making composite membranes containing nanoparticles.

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