Abstract
Thermodynamic data for most technically interesting systems are still scarce or even unavailable despite the large experimental effort that was invested over the last century into their measurement. This particularly applies to mixtures containing two or more components and systems under extreme conditions. In contrast to phenomenological methods, molecular modeling and simulation is based on a sound physical foundation and is therefore well suited for the prediction of such properties and processes.
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Acknowledgements
We gratefully acknowledge support by Deutsche Forschungsgemeinschaft. This work was carried out under the auspices of the Boltzmann-Zuse Society (BZS) of Computational Molecular Engineering. The simulations were performed on the Cray XE6 (Hermit) at the High Performance Computing Center Stuttgart (HLRS).
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Eckelsbach, S., Janzen, T., Köster, A., Miroshnichenko, S., Muñoz-Muñoz, Y.M., Vrabec, J. (2015). Molecular Models for Cyclic Alkanes and Ethyl Acetate As Well As Surface Tension Data from Molecular Simulation. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering ‘14. Springer, Cham. https://doi.org/10.1007/978-3-319-10810-0_42
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