2D CuBDC and IRMOF-1 as reverse osmosis membranes for seawater desalination: A molecular dynamics study

A Molecular Dynamics Study Employing Bimetallic Co–CuHAB Nanosheets for Seawater Desalination

“…Calculating the membrane permeability, which is defined as the water flux achieved per unit pressure difference across a membrane, allows for performance comparison with other membranes (Table ). Being a few nanometers thick, the thinner CoHAB-1-Cu, CoHAB-2-Cu, and CuHAB membranes display higher permeability than the thicker CuHAB, IRMOF-1, and FMOF-1 membranes. , Furthermore, possessing larger pores than cyclicgraphene (5.89 Å) and graphenylene (5.57 Å) membranes allow the 2D MOF membranes in this study to exhibit higher membrane permeability.…”

“…A water molecule was selected as a probe to scan the PE along the plane of the membranes 3 Å from their surface on the feed side. The PE contour maps were subsequently plotted with negative and positive values (delineated by blue and red colors, respectively) representing attraction and repulsion between the membrane surface and water molecules, respectively . According to the PE contour maps in Figure S3 and Figure S4, the pore regions of the membranes are blue, while the MOF linkers display lighter colors (the regions surrounding the N and C atoms are green and red, respectively).…”

“…The PE contour maps were subsequently plotted with negative and positive values (delineated by blue and red colors, respectively) representing attraction and repulsion between the membrane surface and water molecules, respectively. 13 According to the PE contour maps in Figure S3 and Figure S4, the pore regions of the membranes are blue, while the MOF linkers display lighter colors (the regions surrounding the N and C atoms are green and red, respectively). Therefore, water molecules have a higher propensity to enter the pores than becoming adsorbed to the linkers.…”

“…Stronger atomic interactions are represented by greater negative interaction energy values, which is consistent with the superior water adsorption performance of the membranes. 13 According to the Co−O RDF curves in Figure 4 . This difference is attributed to LAMMPS calculating RDFs using the average density and distance between two groups of atoms.…”

Polyoxometalate ionic liquid between graphene oxide surfaces as a new membrane in the desalination process: a molecular dynamics study

“…Their results showed that the multilayer nanoporous graphene with 16.35 Å pore diameter and particular charge distribution exhibited significant enhancements in the water flow rate and improved the salt rejection efficiency. Hong et al 14 examined the performance of certain MOFs as two-dimensional membranes in the desalination process using the MD simulation. Their results showed complete ion rejection.…”