Cosmo - RS - From Quantum Chemistry TO Fluid Phasethermodynamics

  Descrição do Produto

The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design. ´COSMO-RS, From Quantum Chemistry to Fluid PhaseThermod ynamics and Drug Design´ is about this novel technology, which has recently proven to be the most reliable and efficient tool for the prediction of vapour-liquid equilibria.In contrast to group contribution methods, which depend on an extremely large number of experimental data, COSMO-RS calculates the thermodynamic data from molecular surface polarity distributions, resulting from quantum chemical calculations ofthe individual compounds in the mixture. In this book, the author cleverly combines a vivid overview of the partly demanding theoretical steps with a deeper analysis of their scientific backgroundand justification.Aimed at theoretical chemists, computational chemists, physical chemists, chemical engineers, thermodynamicists as well as students,academic and industrial experts, this book provides a novel viewpoint to anyone looking to gain more insight into the theory and potential of the unique method, COSMO-RS.