Abstract
Currently, molecular modeling and simulation gains importance for the prediction of thermophysical properties of pure fluids and mixtures, both in research and industry. This is due to several reasons: Firstly, the predictive power of molecular models allows for results with technically interesting accuracies over wide range of state points and makes it superior to classical methods. Secondly, a given molecular model provides access to the full variety of thermophysical properties, such as thermal, caloric, transport or phase equilibrium data. Finally, through the advent of cheaply available powerful computing infrastructure, reasonable execution times for molecular simulations can be achieved. Molecular modeling and simulation are based on statistical thermodynamics which links the intermolecular interactions to the macroscopic thermophysical properties. This sound physical background also supports the increasing acceptance compared to phenomenological modeling.
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Schnabel, T., Eckl, B., Huang, YL., Vrabec, J., Hasse, H. (2008). Molecular Modeling of Hydrogen Bonding Fluids: Formic Acid and Ethanol + R227ea. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering `07. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-74739-0_39
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DOI: https://doi.org/10.1007/978-3-540-74739-0_39
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