Computational Fluid Phase Thermodynamics Course

October 2017 (09.10. - 13.10.)

Andreas Klamt teaches a block course on "Molecular understanding and calculation methods of thermodynamic properties" at the Institute of Physical and Theoretical Chemistry, University of Regensburg. The course presents the basics of fluid phase statistical thermodynamics, gives an overview of the different methods and application areas, and finally a deep introduction to the COSMO-RS method and its application. It consists of a lecture part in the morning sessions and some hands-on in the afternoon sessions.

In the past years we had a fruitful mixture of students, PhD students and even professors from Regensburg and other universities, and also some computational chemists from a chemical company. Therefore, also this year the course is open for a limited number of interested guests from other universities or from other organizations. Lecture language is English.

For more information or registration please contact klamt@cosmologic.de.

Overview of the Content

  1. Important quantities the liquid phases thermodynamics and their practical importance
  2. Thermodynamic foundations (end of first day)
  3. QSAR, NN and self-learning methods
  4. Regular solution theory, Hansen-parameters, Abraham‘s LFER method, and MOSCED
  5. Group contribution methods/ CLOGP/ UNIFAC
  6. Molecular simulation with MD/MC
    1. Molecular Dynamics
    2. Monte Carlo Methods
    3. Force-fields
    4. Ab initio MD
    5. Mesoscopic simulation (DPD, MESODYN) (Tuesday noon, afternoon hands-on)
  7. COSMO-RS Theory
    1. Quantum chemical basis
    2. The dielectric continuum models and COSMO
    3. The screening charge density σ
    4. Surface interactions based on σ
    5. Thermodynamics of interacting surfaces
    6. The most simple COSMO-RS
    7. σ-profiles and σ-potentials of simple molecules (Wednesday noon COSMOtherm instal. and training)
    8. The extended COSMO-RS
  8. COSMO-RS applications to physico-chemical parameters
    1. Partition coefficients
    2. Solubility
    3. Vapor pressure
    4. Vapor-liquid equilibria (VLE) (Thursday noon, afternoon COSMOtherm hands-on, start project)
    5. Solid compounds
    6. Ions, pKa, electrolyte systems, ionic liquids
    7. Physiologic partition behavior (ADME)
    8. Inhomogeneous phases (micelles, biomembranes, surfaces, enzyme receptors) 

 

The University of Regensburg is situated very close to the inner City. If you choose an accomodation close to the main train station, you could even walk to the University or take a bus (approx. 10 min. driving time). We recommend to book your hotel or guest house as early as possible, for Regensburg is very interesting for other tourists and conferences as well. Here are some helpfull links:
Hotel Wiendl, Universitätsstr. 9, 93053 Regensburg
Stadthotel Regensburg, Gutenbergstr. 17, 93501 Regensburg
Hansa-Aparthotel Regensburg, Friedenstr. 7, 93051 Regensburg

For the budget-minded:
Brook Lane Hostel, Obere Bachgasse 21, 93047 Regensburg
Guesthouse, Oberländerstr. 1, 93051 Regensburg


Tourismus Regensburg

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