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4.3 CARBON DIOXIDE 4.3.1 Background Although scCO2 has received much attention within academic and chemical industrial laboratories both as a green alternative to conventional organic solvent and as a simple, linear triatomic molecular system, the solvent behaviour of scCO2 is not well understood on a microscopic level. The non-toxicity, low cost, abundance, and ease of recycling are some of the key attributes of this environmentally benign solvent. The low critical temperature of CO2 (Tc =31.1°C) ensures that scCO2 is a safe solvent for biomolecular separations, pharmaceutical applications, and in other thermally labile systems. CO2 is a major by-product in several industrial processes, and in terms of availability, it is almost as readily abundant as H2O. Additionally, because CO2 is recognized as a “green house” gas, recycling of by-product gas and its industrial utilization are an important mode of reducing emissions into the atmosphere. Over the past two decades, there are several areas where CO2 research has progressed with developments in applications such as CO2-based dry cleaning, polymer synthesis, extraction and separation of natural products, chemical transformations, synthesis and dispersion of nanoparticles, and materials processing. However, the large-scale utilization of this solvent suffers from the lack of a molecular level understanding of the solvation phenomenon in CO2. How is CO2 classified as a solvent? What are the basic characteristics concerning solvation in CO2, and how is it different from common solvents such as hexane and H2O? What sort of molecular systems can CO2 dissolve, and what types of interactions predominate? These are some of the important issues that need to be addressed before it is possible to expand the use of CO2 as an industrial solvent. 52PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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