The PocketDyne - the first mobile instrument in the world for bubble pressure measurement - has already proven itself in flexible on-site use. But now it is no longer alone - in combination with a computer it is now possible to measure the surface tension of liquids fully automatically. A new module is available for the LabDesk software that takes over the complete control of the measurement. The measuring result is clearly presented as a graph showing the dynamic surface tension as a function of the surface age.

All the measuring parameters can be stored and called up again for subsequent measurements. Useful tools are also included in the software that enormously simplify data processing. Measurement reports are produced at the touch of a button and data can also be conveniently exported to other data processing programs.

With the help of Molecular Modeling in chemical and pharmaceutical industrial research experiments can be planned more efficiently. The development times of new materials and active ingredients decrease significantly.

Together with our partner we now offer a Molecular Modeling Service for

• Calculation of phase and structure behavior of surfactants, polymers, liquid crystals, lipids to name a few
• Simulation of microemulsions, streaming processes as well as the adsorption behavior of macromolecules on interfaces and surfaces
• Development of new actives, additives and catalysts
• Development of new actives, additives and catalysts
• Development of new pharmaceuticals, implant coatings, drug-delivery systems and anti tumor drugs

The computer based calculations and the insights into microscopic-molecular dimensions of chemical processes decrease the development costs of new products and materials significantly. 
Currently four basic Molecular Modeling methods are available which are briefly described below. An important distinctive feature of these methods is the treatable system size (number of atoms, molecules, etc.) and the time scale of the dynamics of the chemical processes (femtoseconds – seconds).

1. Mesoscopic Simulations

With the means of mesoscopic simulation techniques it is possible to simulate the complex dynamical behavior of hundreds of thousands of molecules on a time scale up to seconds. To do that a certain number of atoms are grouped to form a so-called "bead" which then is the unit for the simulation.

2. Molecular Mechanics Simulations

Molecular Mechanics simulations provide accurate information about the atomistic configurations in molecular structures. This method is based on the demanding calculation of the inter-atomic interactions through simple mechanical models.

3. Quantum Mechanics Simulations

Quantum Mechanics Simulations are based on the calculation of the interactions between the electrons of a molecule. This procedure is extremely computing time intensive and is therefore limited to systems up to several hundreds of Atoms. However, this method is suitable to calculate chemical reactions

4. Quantitative Structure-Activity(Property)-Relationship

This method provides a possibility to correlate molecular properties of substances with experimental data. If for example a test series of experimental data is available for different substances a model can be build from the molecular properties of all substances and the corresponding experimental value. With this model the macroscopic properties of unknown compounds can be predicted effectively with computer calculations.

Call us or send us an email if you want to know more about theses innovative methods. Your partners at Krüss are Mrs. Christine Bilke-Krause or Dr. Alexander Bünz.