Multiscale modeling of solute diffusion in triblock copolymer membranes

Area of Science:

• Polymer Science
• Materials Science
• Computational Chemistry

Background:

• Triblock copolymer membranes are crucial for various separation processes.
• Understanding solute diffusion within these membranes is essential for optimizing performance.
• Existing models often lack the accuracy to capture complex interactions and morphologies.

Purpose of the Study:

• To develop a multiscale simulation model for predicting solute diffusion through porous triblock copolymer membranes.
• To combine self-consistent field theory (SCFT) and kinetic Monte Carlo (kMC) simulations for a comprehensive approach.
• To investigate the relationship between membrane morphology and solute diffusivity.

Main Methods:

• Utilized SCFT to predict the structure of self-assembled, solvated membranes.
• Employed on-lattice kMC simulations to model solute diffusion.
• Parameterized local diffusivity using particle-based simulations.
• Applied the model to nonequilibrium morphologies of a triblock copolymer.

Main Results:

• The multiscale model successfully simulated solute diffusion and concentration-dependent local diffusivity.
• Diffusivity was correlated with structural descriptors of the nonequilibrium membrane morphologies.
• The developed model demonstrated greater robustness and systematic parameterization compared to simple lattice random walks.

Conclusions:

• The multiscale simulation approach provides a robust and accurate method for studying solute diffusion in triblock copolymer membranes.
• The model can be extended to various chemistries, morphologies, and diffusivity models.
• This work offers a powerful tool for designing and optimizing advanced membrane materials.