This project is in collaboration with IOCL via Centre of Excellence in Oil, Gas & Energy, IIT Bombay. Fossil fuel derived chemicals are considered to be negatively impacting the environment. Lignocellulosic biomass is a promising alternative to fossil fuels as a raw material for the production of fuels and chemicals. In this project, we will use molecular simulation techniques (both MD and MC via open source software packages such as LAMMPS, GROMACS MCCCS Towhee and in-house codes), which are cost effective tools to study phenomena such as phase equilibria of the individual components as well as their mixtures, and also to understand and gain insights into the molecular-level origins of the observable macroscopic properties. Experiments will be performed in conjunction with the molecular simulations, and the organic product stream and purified products will be characterized by utilizing state-of-the-art analytical techniques at IOC R & D.