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Molecular Simulation Study of Transport Properties for 20 Binary Liquid Mixtures and New Force Fields for Benzene, Toluene and CCl4

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High Performance Computing in Science and Engineering ´16

Abstract

Nowadays, molecular modeling and simulation is being actively applied in physical, chemical and biological sciences as well as in engineering research and its importance will increase further in the future [31]. In the context of the chemical industry, molecular simulation has emerged as an alternative tool to estimate a wide variety of bulk phase thermodynamic property data, e.g., heat of formation, phase densities, transport coefficients, solubilities, rate constants, as well as to gain a deeper understanding of the subjacent molecular processes. Owing to the rapid increase in computing power and the development of new algorithms, the range of molecules that can be treated and the accuracy of the results is growing rapidly [18]. Traditionally, transport data have played a lesser role than other thermodynamic properties like vapor-liquid equilibria (VLE). Accurate experimental techniques for the measurement of transport properties were only developed around 1970, thus, the availability of such data is still low [52]. Furthermore, experimental measurements alone are not able to meet the demand for transport properties from the industry that may comprise several hundreds of data points for a single technical process [52]. On the other hand, classical theoretical methods are often incapable to accurately predict transport properties, especially when dealing with mixtures of liquids containing associating compounds.

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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 national supercomputer Hazel Hen at the High Performance Computing Center Stuttgart (HLRS) within the project MMHBF2.

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Authors and Affiliations

  1. Lehrstuhl für Thermodynamik und Energietechnik (ThEt), Universität Paderborn, Warburger Str. 100, 33098, Paderborn, Germany

    Gabriela Guevara-Carrion, Tatjana Janzen, Y. Mauricio Muñoz-Muñoz & Jadran Vrabec

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  1. Gabriela Guevara-Carrion
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  2. Tatjana Janzen
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  3. Y. Mauricio Muñoz-Muñoz
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  4. Jadran Vrabec
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Correspondence to Jadran Vrabec .

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  1. Zentrum für Informationsdienste und Hochleistungsrechnen (ZIH), Technische Universität Dresden, Dresden, Germany

    Wolfgang E. Nagel

  2. Abteilung für Angewandte Mathematik, Universität Freiburg, Freiburg, Germany

    Dietmar H. Kröner

  3. Höchstleistungsrechenzentrum Stuttgart (HLRS), Universität Stuttgart, Stuttgart, Germany

    Michael M. Resch

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Guevara-Carrion, G., Janzen, T., Muñoz-Muñoz, Y.M., Vrabec, J. (2016). Molecular Simulation Study of Transport Properties for 20 Binary Liquid Mixtures and New Force Fields for Benzene, Toluene and CCl4. In: Nagel, W.E., Kröner, D.H., Resch, M.M. (eds) High Performance Computing in Science and Engineering ´16. Springer, Cham. https://doi.org/10.1007/978-3-319-47066-5_42

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