Nanopores, a confined nano-sized cylindrical space allowing for the regulation of solvent flow, are becoming increasingly useful in areas such as biotechnology and biomedicine. They can be used in microfluidics, drug delivery, biosensing, molecular separation as well as many other applications. Molecular dynamic (MD) simulations are a useful tool in studying nanopore and nanofluidic channels. Modification to the surface of nanopore, by grafting responsive polymer brushes, allows for varied control to the pore environment as well as the flow of the solvent. These polymers can be made to respond to pH, solvent concentration, ionization and grafting density allowing the pore to be a selective environment for targeted solvents or compounds. This study uses Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) to conduct molecular dynamics simulations of a three different coarse grained systems; solution only, solution confined to a 4 nm pore and solution confined to a 4 nm pore with polymers tethered to the surface. The solvent only model allows for equilibration and evaluation of mixing due to interactions between water and solute alone. The pore system exhibits differences in mixing due to confinement. Finally, the influence of modifying the internal pore surface is determined in the presence of tethered polymers. The initial setup and equilibration challenges as well as preliminary results regarding the extent of mixing is presented for each system.
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