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• Understanding the contributing factors to structure of molecules in the supercritical CO2 • Comparing simulated thermodynamic properties with experimental values • Comparing the solution process of methane and water solutes in CO2 solvent • Examining the role of CO2 solvent conditions on solute solution environment • Developing a theory between molecular structure and solution process. Our work is being presented in three parts, theory, simulation and results. In theory part, we present the background and techniques used in meeting the above objectives. In simulation part, we present the implementation of the molecular methods with technical details and covering programming issues. In results, we present and discuss the outcome of our work by exploring the goals. In first part, following this introduction, we provide a framework of high pressure reaction kinetics in chapter two. In chapter three, a detailed description of molecular simulation techniques is given for MC and MD. An introduction of supercritical fluids, their properties and their features are presented in chapter four. Subsequently, a review on molecular models (potentials) in supercritical conditions is presented. We discuss the importance of the potential model with a review of different types of potential models produced in literature for carbon dioxide, water and methane. Computational methods over molecular systems and their implementations for our system are given in second part. We discuss molecular simulation and molecular techniques from the simple to the complex in chapter five. We cover programming issues and their implementation in chapter six. It also includes the technical details of simulation for the initialization, equilibration and production periods. 4PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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