(192d) Understanding the Nanoscopic Structure of Lyotropic Liquid Crystal Membranes Using Molecular Dynamics Simulations
AIChE Annual Meeting
2017
2017 Annual Meeting
Computational Molecular Science and Engineering Forum
Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)
Monday, October 30, 2017 - 3:15pm to 4:45pm
In our model, we have developed a method to simulate the crosslinking mechanism, a key step during synthesis. We have also adopted and compared multiple methods for calculating ionic conductivity from atomistic simulations. Simulated X-ray diffraction patterns based on atomic coordinates generate 1D and 2D diffraction patterns containing all major features present experimentally. Using these methods to characterize the molecular model, we have discovered an additional metastable state which may form under certain experimental conditions. Each configuration gives different structural properties but persists for 100's of simulated nanoseconds.
We have also studied the transport of a range of solutes with various charges and hydrodynamic radii. With a clear understanding of mechanisms of transport in these complex self-assembled systems, one can choose monomers to achieve specific separation goals. We can use this information to draw correlations between pore structure and selective preferences. These studies will help guide monomer choice for separation-specific objectives.