Molecular Simulations techniques such as molecular dynamics and Monte Carlo simulations are used in the development of new methods for determination of free energies and phase equilibria of different systems. Our group has been working on the development of a multi-scale modelling scheme for compound semiconductors which find wide range of applications in the fabrication of opto-electronic devices. Other areas of research include performing molecular simulations to determine the adsorption behaviour and phase equilibria of confined fluids; and to study the impact of different factors such as strength of wall-fluid interactions, on these fluids. Further, the group is also employing the molecular simulation approach to generate phase equilibria data which are required in the design and optimization of polymerization process equipment. We are also working on the development of efficient molecular simulation techniques for phase equlibira predictions. The development of a generic computional scheme for rational solvent design is also in progress.