Snapshot of hyperbranched poly(ester amide)

(hybrane) melt at T=555 K 


The Theoretical Modeling and Simulation group of Physical Chemistry laboratory of the Chemical Engineering Department specializes in the study of the physicochemical behavior of fluids, mixtures and polymer-based systems. The laboratory possesses 64 dedicated CPUs, has access to GRID infrastructure and acquires the relevant know-how in theoretical modeling and simulation methodologies.



In the last 5 years particular emphasis is given to the investigation of the structure/property  relations of polymer-based systems, including single and multiphase systems, multicomponent mixtures and materials (organic/inorganic, synthetic/biological etc), and in particular in their static, dynamic and thermodynamic behavior by the aid of different simulation techniques (Monte Carlo, Molecular Dynamics, Brownian Dynamics).



Fully atomistic representation of a system comprising a 4th generation poly(amido imine) (PAMAM) dendrimer complexed with poly(ethylene oxide).



Equilibrated system containing 3rd generation PAMAM dendrimer and anti-steroidal drug ibuprofen in basic pH conditions Water molecules are omitted for clarity. Ibuprofen molecules appear in lighter color for better visualization. Purple beads represent  Na+  counterions.



Snapshot of hyperbranched aliphatic polyester (Boltorn® H20) complexed with wound healing drug shikonin in ethanol solution. The hyperbranched structure appears in green colour whereas drug molecules are represented in blue. Ethanol is shown with yellow.