Nanostructures, Poster

THE MODELING OF COMPOSITE SYSTEMS WHICH CONSIST OF CARBON NANOSTRUCTURES AND BIOLOGICAL MOLECULES.

Glukhova O.E., Sararov State University, Russia
Savostianov G.V., Sararov State University, Russia
Shmygin D.S., Sararov State University, Russia

ABSTRACT

In this work systems which consist of carbon nanostructures (graphene sheets) and biological molecules (DPPC-phospholipides) were investigated. Because of insufficient description of mechanical properties of graphene layers by method AMBER and inability to use AIREBO method for all elements except carbon and hydrogen (and oxygen in some realisations) we developed a hybrid method, that can separately use different methods for different parts of system and combine them by one more method (f.e. by Lennard-Jones potential). This way to model such systems gives the next advantages: satisfactory description of mechanical properties of carbon nanostructures, provided by AIREBO (REBO) method; possibility to model biological molecules with AMBER parametrization, which is the one of the most popular for such purposes.

Representing author

photo

Mr. Dmitriy Shmygin

Sararov State University
Russia

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