Molecular modeling and simulation of thermophysical properties: Application to pure substances and mixtures

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dc.creatorEckl, Bernhard
dc.creatorHorsch, Martin
dc.creatorVrabec, Jadran
dc.creatorHasse, Hans
dc.date2009-04-21
dc.date.accessioned2026-07-07T13:06:49Z
dc.date.available2026-07-07T13:06:49Z
dc.descriptionAt the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of vaporization with a technical accuracy of less than 5%, less than 1%, and less than 5% deviation compared to experimental data, respectively. Simulation results are outlined for the pure substances ethylene oxide and ammonia, demonstrating the outstanding predictive power of the applied methods. Secondly, nucleation processes are discussed. Underlying effects on are studied on the molecular level.
dc.identifierhttps://arxiv.org/abs/0904.3191
dc.identifierhttp://arxiv.org/abs/0904.3191
dc.identifierpp. 119-133 in Nagel et al.: High Performance Computing in Science and Engineering '08. Springer, Heidelberg (2009)
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/227898
dc.subjectComputational Physics
dc.subjectChemical Physics
dc.titleMolecular modeling and simulation of thermophysical properties: Application to pure substances and mixtures
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