Computational Chemistry and Physics on the Nanoscale
CCPN 2009
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General InformationComputer simulations of molecular systems: from atomistic to mesoscopic methods
Welchy Leite Cavalcanti
Fraunhofer-Institute for Manufacturing Technology and Applied Materials Research in Bremen - IFAM
Computer Simulations allow us to investigate the behavior of various molecular systems. Nevertheless, an appropriate simulation method has to be chosen according to the system and properties of interest. In some cases it is not easy to perform fully detailed atomistic simulations, although computational power has been increasing by a factor of 10 every 5 years. For instance, to obtain static or dynamical properties of polymers via atomistic simulations is extremely time-consuming. To pave the way to an adequate solution the choice of an appropriate methodology simulation plays an important role. A good compromise has to be found taking into account the length and time scales of interest.
The basic principles of different approaches ranging from atomistic to mesoscopic methods will be explained during the course and tutorials. The course will focus on the following approaches: molecular dynamics (MD), Monte Carlo (MC), Dissipative Particle Dynamics (DPD) and coarse-graining (CG). The students will carry out simulations for different molecular systems using the presented methods. They will learn how to apply those methods to model properly chosen molecular systems. They will be guided to specific software packages, learning the setting up of inputs, and interpretation of outputs via different analysis tools.
