Molecular modelling and simulation of membrane formation
Journal
60 Years of the Loeb-Sourirajan Membrane: Principles, New Materials, Modelling, Characterization, and Applications
ISBN
9780323899772
Date Issued
2022-01-01
Author(s)
Abstract
Molecular modelling and simulation are widely used in scientific research, as they are cost-efficient and provide accurate predictions. This chapter first discusses methods of molecular modelling performed in three different scales: electronic scale, atomistic scale, and meso scale. The simulation methods include ab initio methods, molecular dynamic simulation, and Monte Carlo simulation. Next, the simulation of membrane formation prepared via phase inversion, dry casting, and interfacial polymerization is also further discussed. Lastly, the main focus of this chapter will be on molecular simulation of hollow-fiber membrane formation where the simulation such as dissipative particle dynamics is discussed. Hollow fiber has been extensively researched and applied because of its high packing density, low manufacturing cost, and excellent flexibility. To date, studies of hollow fiber through experimental approaches have been reported by many researchers. However, there have been very few simulations of hollow fiber; hence this field is worth being studied more in the future.
Subjects
hollow-fiber membrane | membrane formation | Molecular modelling | molecular simulation
SDGs
Type
book part