Molecular Models for Cyclic Alkanes and Ethyl Acetate As Well As Surface Tension Data from Molecular Simulation

Stefan Eckelsbach, Tatjana Janzen, Andreas Köster, Svetlana Miroshnichenko, Yonny Mauricio Muñoz-Muñoz and Jadran Vrabec ()
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Stefan Eckelsbach: Universität Paderborn, Lehrstuhl für Thermodynamik und Energietechnik (ThEt)
Tatjana Janzen: Universität Paderborn, Lehrstuhl für Thermodynamik und Energietechnik (ThEt)
Andreas Köster: Universität Paderborn, Lehrstuhl für Thermodynamik und Energietechnik (ThEt)
Svetlana Miroshnichenko: Universität Paderborn, Lehrstuhl für Thermodynamik und Energietechnik (ThEt)
Yonny Mauricio Muñoz-Muñoz: Universität Paderborn, Lehrstuhl für Thermodynamik und Energietechnik (ThEt)
Jadran Vrabec: Universität Paderborn, Lehrstuhl für Thermodynamik und Energietechnik (ThEt)

A chapter in High Performance Computing in Science and Engineering ‘14, 2015, pp 645-659 from Springer

Abstract: 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.

Keywords: Molecular Simulation; Virial Coefficient; Model Fuel; Microcanonical Ensemble; Cyclic Alkane (search for similar items in EconPapers)
Date: 2015
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-319-10810-0_42

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DOI: 10.1007/978-3-319-10810-0_42

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