Main field of study: 011200 Physics
Area of specialization: Statistical Theory of Inhomogeneous Media
Department of Statistical Physics
Scientific advisor: Ph. D. S.V. Larin
Reviewer: Ph. D. A.A. Polotskii 

Computer simulation of fullerene-containing nanocomposites based on thermoplastic polyimides
I.V. Volgin

Atomistic molecular dynamics simulation of polyimide-based nanocomposites filled with two types of fullerenes (fullerene C60 and its derivative PCBM) has been carried out on a microsecond time scale. Composite microstructure and dynamical properties of the filler in polymer matrix have been studied for three polyimides with small differences in their chemical structure. Influence of the polyimides chemical structure and nanofiller type on the polymer matrix ordering has been examined. A dynamical behavior of the fillers has been investigated by evaluating mean-squared displacement and van Hove correlation functions. A fullerene diffusion in PI matrices reveals a non-classical behavior that can be described by hopping diffusion.

The list of the publications:
1.	S.G. Falkovich, S.V. Larin, V.M. Nazarychev, I.V. Volgin, A.A. Gurtovenko, A.V. Lyulin, S.V. Lyulin. Computer Simulation of the Heat-Resistant Polyimides ULTEMTM and EXTEMTM with the Use of GROMOS53a6 and AMBER99 Force Fields // Polymer Science, Ser. A, 2014, Vol. 56, No. 4, P. 558
2.	I.V. Volgin, S.G. Falkovich, S.V. Larin, V.M. Nazarychev, A.A. Gurtovenko, A.V. Lyulin, S.V. Lyulin. Computer simulation of thermostable polyimides EXTEM™ and ULTEM™ using full-atomistic force fields Gromos and Amber» // 9th Saint-Petersburg Young Scientists Conference “Modern Problems in Polymer Science” (St. Petersburg, November 11-14, 2013). In Russian.
3.	I.V. Volgin, S.G. Falkovich, S.V. Larin, V.M. Nazarychev, A.A. Gurtovenko, A.V. Lyulin, S.V. Lyulin. «Computer simulation of EXTEM™ and ULTEM™ polyimides using Gromos and Amber force fields» // Book of abstracts, 8-th International Symposium «Molecular Mobility and Order in Polymer Systems» (St.Petersburg, 
June 2-6, 2014).
4.	N.I. Borzdoun, S.V. Larin, I.V. Volgin, V.M. Nazarychev, J.M. Kenny, S.V. Lyulin. Computer simulation of P3HT chain spiral conformation in vacuo and in amorphous media // 9th Saint-Petersburg Young Scientists Conference “Modern Problems in Polymer Science” (St. Petersburg, November 10-13, 2014). In Russian.
5.	I.V. Volgin, S.V. Larin, S.G. Falkovich, V.M. Nazarychev, S.V. Lyulin. «Fullerene diffusion in polyimide based nanocomposites: molecular dynamics simulation» // Book of abstracts, IX International conference of young scientists on chemistry 
«Mendeleev-2015» (St.Petersburg, April 7-10, 2015).