PXLink: A simulation program of polymer crosslinking to study of polyamide membrane

Multiscale modelling of transport in polymer-based reverse-osmosis/nanofiltration membranes: present and future

“…The two most popular approaches used to construct a polymeric membrane are, in chronological order, (i) building a polymer chain and randomly inserting it into a simulation box [ 63 – 66 ], and (ii) in-silico polymerization from a monomer bath [ 16 , 17 , 67 ]. Once the polymer has been constructed, its relaxation must be carried out through a series of controlled simulations at high temperatures and pressures.…”

“…Alternatively, the polymer can be build using the numerical polymerization method developed by Roux et al [ 67 ], Zhang et al [ 17 ], Nagaoka et al [ 16 ], and Abbott et al [ 15 ]. This methodology has been demonstrated to be suitable for constructing amorphous ladder backbone polymers, including PIM-1 among others [ 15 ].…”

“…BIOVA Material Studio [ 69 ] is a fee-based code capable of building confined and bulk un-crosslinked polymers using the method developed by Theodorou and Seuter [ 68 ]. CHARMM [ 100 ], Polymatic [ 15 ], and PKlinks [ 17 ] are only capable of performing in-silico polymerization based on heuristic distance criteria. It should be noted that LAMMPS is likely the most versatile code, where numerous polymer force fields such as CVFF and PCFF are implemented.…”

“…More recently, substantial efforts have been invested in developing polymer-based membranes using in-silico approaches [ 15 – 17 ] and studying solute/solvent/polymer interactions [ 18 , 19 ]. However, comparatively less attention has been devoted to comprehending the transport mechanisms through realistic polymer membranes [ 20 , 21 ].…”

Grand challenges in membrane transport, modeling and simulation

“…At an atomistic scale, models to this point have not focused on the exact process of membrane formation, but instead on "unphysical" algorithms (heuristic with no accurate representation of the actual physics of the formation process) for generating dense amorphous membranes that correspond to experimental structures (Harder et al, 2009;Luo et al, 2011;Ridgway et al, 2017;Liu et al, 2022;Vickers et al, 2022). A number of software packages exist for generating amorphous, long-chain polymer structures with atomistic resolution (Abbott et al, 2013;Gissinger et al, 2020;Zhang et al, 2023). Applications of such tools, in particular the most flexible, REACTER framework (Gissinger et al, 2020), may prove fruitful for investigating the interfacial polymerization process.…”