Berlin 2015 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 48: Methods in Computational Materials Modelling VI: Algorithms
MM 48.2: Talk
Thursday, March 19, 2015, 10:30–10:45, H 0106
Studies of thermomechanical properties and nanoscale phase transitions using the universal multiscale computer program MBN Explorer — •Christian Kexel1,2 and Andrey Solov'yov1,2 — 1Department of Physics, Goethe University, 60438 Frankfurt, Germany — 2MBN Research Center, 60438 Frankfurt, Germany
We present the popular multipurpose computer code MBN Explorer (MesoBioNano Explorer) which allows modeling molecular systems of varied level of complexity. The package is suited to compute system's energy, to optimize molecular structures as well as to simulate many molecular systems with sizes ranging from the atomic to the mesoscopic scales by means of molecular-dynamics and kinetic monte-carlo approach. A distinct feature of the program, which makes it significantly different from existing codes, is its universality and applicability to the description of a broad range of problems comprising atomic clusters, nanotubes, fullerenes, polypeptides, proteins, DNA, composite systems and nanofractals. In particular, we present our research on the thermomechanical properties of various materials and the study of nanoscale phase transitions.