Isodesmic self-assembly in lyotropic chromonic systems

Abstract

We have developed simple models of chromonic molecules and by carrying out Monte Carlo simulation in a binary mixture of model chromonic and water molecules, have studied the effect of concentration and molecular shape on the pattern of molecular aggregation. We have also computed the free energy change associated with the formation of chromonic columnar aggregates by umbrella sampling. This helps us to verify the isodesmic behaviour which is characteristic of chromonic systems.