Molecular Modelling

In many complex systems it is hard to gain in-depth insight into the phase behavior and interfacial properties of amphiphilic polymers. Even the most sophisticated experimental methods available today reach their limitations. Therefore, we are working on methods to predict the behavior and properties of amphiphilic systems by computer simulations. For smaller systems such as individual molecules, atomistic simulations are well established. However, the simulation of relatively large systems such as hundreds of amphiphiles dispersed in a medium like water is much more challenging: It has to cover much longer length and time scales in order to yield useful results, and therefore such systems are not accessible by atomistic simulations considering the hard- and software existing today. For such purposes, a mesoscopic method called Dissipative Particle Dynamics (DPD) has recently been shown to be quite successful. Examples are the simulation of large amphiphilic systems such as solutions of block copolymers[1] or microemulsions[2].

Detailed information on the phase behaviour and the adsorption of amphiphilic polymers to interfaces will be an additional tool we are using to further optimize our products, to make them work most effectively in your applications.

[1] S.G.Schulz, U.Frieske, H. Kuhn, G.Schmid, F.Müller, C. Mund, J. Venzmer: The Self-Assembly of an Amphiphilic Block Copolymer: A Dissipative Particle Dynamics Study, Tenside Surf. Det. 42 (2005) 180-183.

[2] S.G.Schulz, H. Kuhn, G.Schmid, C. Mund, J. Venzmer: Phase behavior of amphiphilic polymers: A dissipative particles dynamics study, Colloid Polym. Sci. 283 (2004) 284-290.