Computer Simulation
Computer simulations offer a great possibility to investigate the static and dynamic properties of polymers, glasses and proteins. The accessible length- and time-scales are ideal for a comparison with neutron scattering experiments.
The atomic resolution of the simulations allows a direct comparison of the local dynamics (the incoherent scattering measures the self-motion of hydrogen atoms, the coherent scattering at high Q-values measures the local relaxation).
The global chain dynamics of polymer systems can also be investigated and compared to experiments (e.g. using the neutron-spin-echo machine). Afterwards, the validity and limits of different models can be investigated using the simulations.
Processor | 32 x AMD Opteron Processor 2218 32 x XEON QC 2.93 GHz S1366 |
Memory | 16 GB 48 GB |
Software | Atomistic: Accelrys Materials Studio 5.0 |
System sizes (atomistic) | Between 5000 and 25000 atoms |
Simulation times | Depending on system size and cluster. |
Additional ressources | For intensive simulation needs: access to the super-computers of the JSC. |