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

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

2009-04-21

arxiv.org/abs/0904.3191v1

pp. 119-133 in Nagel et al.: High Performance Computing in Science and Engineering '08. Springer, Heidelberg (2009)

Physics

Computational Physics

Scientific paper

At 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.

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