1st Edition

From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design

Authors: Andreas Klamt
Hardcover ISBN: 9780444519948
eBook ISBN: 9780080455532
Imprint: Elsevier Science
Published Date: 26th July 2005
Page Count: 246
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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 Phase
Thermodynamics 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 of
the 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 background
and justification.

Aimed at theoretical chemists, computational chemists, physical chemists, chemical engineers, thermodynamicists as well as students,academic and industrial experts, COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design provides a novel viewpoint to anyone looking to gain more insight into the theory and potential of the unique method, COSMO-RS.

All disc-based content for this title is now available on the Web.

Key Features

  • The only book currently available on COSMO-RS technique
    Provides a novel viewpoint for the scientific understanding and for the practical quantitative treatment of fluid phase thermodynamics
    Includes illustrative examples of the COSMOtherm program


Theoretical chemists, Computational chemists, Physical chemists, Chemical Engineers, Thermodynamicists. Students, academic and industrial experts

Table of Contents

1. Introduction 2. Dielectric Continuum Solvation Models and COSMO 2.1 The basic idea and its development

2.2 Apparent surface charge models

2.3 The Conductorlike Screening Model (COSMO)
2.4 More COSMO details

2.5 Cavity construction and derivatives

2.6 Present state and future directions
3. Fundamental Criticism of the Dielectric Continuum Approach
3.1 Non-polar solvents as dielectric continuum
3.2 The situation for polar solutes in polar solvents

3.2 Analysis of the situation
4. Molecular Interactions at the North Pole: A Virtual Experiment

5. Statistical Thermodynamics of Interacting Surfaces
5.1 The starting point and notation

5.2 Previous Approaches: Flory Huggins Theory and Quasichemical Theory
5.3 The COSMOSPACE approach

5.4 Equivalence of COSMOSPACE and Quasichemical Approximation
5.5 Comparison with lattice Monte Carlo simulations
5.6 Statistical thermodynamics conclusions

6. The Basic COSMO-RS 6.1 &sgr;-Averaging
6.2 &sgr;-Profiles
6.3 Why do some molecules like each other and others not?

6.4 &sgr;-potentials

6.5 Chemical potential of solutes and phase equilibria

6.6 Some examples of binary mixtures

7. Refinements, Parameterization, and the Complete COSMO-RS
7.1 Additional surface descriptors


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© Elsevier Science 2005
Elsevier Science
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About the Author

Andreas Klamt

Affiliations and Expertise

COSMOlogic GmbH&CoKG, Leverkusen, Germany