Nachweis von Universalität in Blockcopolymeren
Zusammenfassung der Projektergebnisse
The new results provide compelling justification for the use of coarse-grained models to infer structure and thermodynamics of block copolymer melts using computer simulation. The approach promises to be generalizable to the simulation of chemically realistic models. The new methods of analysis are robust and do not rely on knowledge of specific chemical details. It should also be possible to extend the approach to multi-component architectures or blends. Obvious opportunities consist in evaluating how far they apply to real polymeric materials. Such research is currently underway in the Morse group. The use of metadynamics to locate the ODT of diblock copolymers demonstrates the usefulness of this free energy method to identify phase transitions in general. One initially unexpected outcome of my research has been the development of a highly scalable multi-GPU release of the HOOMD-blue molecular dynamics code31. This subproject showed the importance of multi-GPU clusters ( and supercomputers] both for science and high performance computing (HPC). The work has opened up prospects for general-purpose, large-scale molecular dynamics simulations in materials research. After completion of my project at University of Minnesota, I was able to continue and complete the development of the multi-GPU enabled HOOMD-blue code.
Projektbezogene Publikationen (Auswahl)
- (2012). Test of a Scaling Hypothesis for the Structure Factor of Disordered Diblock Copolymer Melts. Soft Matter, 8 (44], 11310-11317
Glaser, T., Qin, J., Medapuram, P., Mueller, M., & Morse, D.
(Siehe online unter https://doi.org/10.1039/c2sm26536b) - (2014). Universality of Block Copolymers, Physical Review Letters, 113, 068302
Glaser, T., Medapuram, P., Beardsley, T., Matsen, M. & Morse, D.
(Siehe online unter https://doi.org/10.1103/PhysRevLett.113.068302) - Strong scaling of general-purpose molecular dynamics simulations on GPUs, Computer Physics Communications, 2015
Glaser, T., Nguyen, T., Anderson, J., Lui, P., Spiga, F., Millan, J., Morse, D. & Glotzer, S.
