Nanostructures, Poster

SOFTWARE PACKAGE KVAZAR FOR MOLECULAR SYSTEMS MODELING.

Glukhova O.E., Saratov State University, Russia
Kolesnikova A.S., Saratov State University, Russia
Slepchenkov M.M., Saratov State University, Russia
Savostianov G.V., Saratov State University, Russia
Dmitriy Shmygin, Sararov State University, Russia

ABSTRACT

Mathematical modeling is a very usefull tool for nanostructure and molecular systems investigation. There are different methods realised in KVAZAR: semiempirical quantum chemical (tight-binding method(TB)), reactive empirical bond order Brenner's method (REBO), method for coarse-grained modeling — MARTINI force field. Package was tested on the different kind of tasks, including investigation of a new composite materials, terahertz emitter, phospholipids motion on graphene sheet under external field.

Representing author

photo

Mr. Dmitriy Shmygin

Sararov State University
Russia

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