Executive Summary : | A molecular simulation study of the separation processes involved in the separation of natural products which are complex organic compounds is proposed here. This study is necessary as natural products find applications or have potential applications in diverse fields including drug discovery, biosynthesis, development of functional nanomaterials, etc.; though a small yield of natural products requires collection and processing of large amounts of raw materials. Experimental studies, thus, may be time-consuming and expensive; and molecular simulations being “computer experiments” are a cost-effective alternative. Moreover, understanding the solution thermodynamics involved in natural products separation is important in the process modelling, simulation and optimization of industrial separation processes for the same. Additionally, design of novel extraction solvents (e.g. ionic liquids) can be based on the characteristics of efficient solvents identified in the proposed study and is also planned. Hence, we use molecular simulation techniques to predict the thermodynamic and transport properties of the individual natural products (examples to be considered here are hinokitiol and carvacrol) as well as their mixtures, and also to understand the microscopic origins of the observable macroscopic properties. Hinokitiol is of current topical interest as it is thought to play a role in the inhibition of the viral replication of Covid-19 virus. Carvacrol is a natural product from a plant found in India and is known to have medicinal properties also. |