Molecular modeling and simulation of thermophysical properties: Application to pure substances and mixtures
Computational Physics
2009-04-22 v1 Chemical Physics
Abstract
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.
Keywords
Cite
@article{arxiv.0904.3191,
title = {Molecular modeling and simulation of thermophysical properties: Application to pure substances and mixtures},
author = {Bernhard Eckl and Martin Horsch and Jadran Vrabec and Hans Hasse},
journal= {arXiv preprint arXiv:0904.3191},
year = {2009}
}