Molecular Dynamics Simulation of Membrane Distillation for Different Salt Solutions in Nanopores

Abstract

Nanoporous membranes offer significant advantages in direct contact membrane distillation applications due to their high flux and strong resistance to wetting. This study employs molecular dynamics simulations to explore the performance of membrane distillation in a single nanopore, mainly focusing on wetting behavior, liquid entry pressure, and membrane flux variations across different concentrations and types of salt solutions. The findings indicate that increasing the NaCl concentration enhances the wetting of membrane pores, thereby decreasing the entry pressure of the solution. However, at the same salt concentration, the differences in wetting and liquid entry pressure among various salts, including CaCl2, KCl, NaCl, and LiCl, are minimal. The presence of hydrated ions significantly reduces membrane flux. As the concentration of NaCl solutions increases, the number of hydrated ions rises, thereby lowering the membrane flux of the salt solution. Furthermore, the type of salt has a pronounced effect on the structure of hydrated ions. Solutions with Ca2+ and Li+ exhibit the smallest first-layer radius of hydrated ions. Under the same salt concentration, KCl solutions demonstrate the highest membrane distillation flux, while CaCl2 solutions show the lowest flux.

Keywords

• nanoporous membrane
• salt solution
• direct contact membrane distillation
• non-equilibrium molecular dynamics