COMPUTATIONAL BIOPHYSICS

UNIVERSITY OF TWENTE
THE NETHERLANDS



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		Simulation of a polyethylene melt Molecular Dynamics (MD) simulation are used to derive a coarse-grained potential for a PE melt. The picture shows the definition of coarse-grained blobs. The entanglement algorithm is used to prevent unphysical bond crossings. The results of the coarse grained model are in excellent agreement with experimental work. For more information, have a look at Johan Padding's website or at the publication section.



		Diblock copolymers We study the effect of simple shear on microphase separation of diblock copolymers. The entanglement algorithm is used to observe realistic dynamics of the system. The picture shows parallel laminar orientation of 5A-5B diblocks under shear (left) and perpendicular orientation (right). The shear rate differs in both cases. More information of this project can be found here



		Resin Rheology Here we study the behaviour of large star like polymers in a solvent. The picture shows a simulation with (left) and without (right) entanglements. The effect on the radius of gyration is clearly visible. More information of this project can be found here