Ionic Liquids (ILs) have emerged as alternative solvents and electrolytes because of their unique physicochemical properties such as low vapor pressure, non-flammability, electrochemical stability and high ionic conductivity. They have also received the title “designer solvents” due to the wide variety of their ions’ chemical structure and the great number of cation-anion combinations possible. However, the diversity in their structures poses a challenge to accurate experimental determination of their properties the knowledge of which is essential in designing new processes and products. Computational methods, Quantum Mechanical (QM) and Molecular Dynamics (MD), have hence been employed to predict physicochemical properties of ILs. The aim of this project is to start implementing the improving MD methods to gain nanoscale understanding of our systems of interest (solutions of cellulose in ionic liquid and their gel forms) and hopefully obtain predictive insight to make better choice of experimental conditions to achieve desired results.