ИСТИНА

By means of computer simulation, self-organization of a single macromolecule composed of N amphiphilic monomer units with attractive pendant groups was investigated. It was shown, that in poor solvent such macromolecules form dense spherical globules in case of short chains (the gyration radius RG~N1/3), or hollow vesicle-like nanoparticles, obeying RG~N1/2 law, when macromolecule is sufficiently long (Fig. 1) [1, 2]. The vesicle-like nanoparticle has thin bilayer shell and hollow interior. Such vesicle-like particles are formed spontaneously, thus providing an effective way to prepare nanocapsules and nanocontainers. Due to the specific intramolecular nanostructuring, the vesicle-like nanoparticles posses some properties of fractal globules [3]. They (i) demonstrate the same scaling statistics for the entire macromolecule and for short subchains with m monomer units and (ii) have specific territorial structure. Intramolecular structuring of the vesicle maintains within spatial constrains [2, 3]. It was found that the narrow slits induce the transformation of shape of globules and favor their territorial organization [3]. Calculations were carried out by means of molecular dynamics technique using LAMMPS simulation package. Computational resources were provided by Supercomputing Center of Moscow State University [4]. This research was funded by Russian Science Foundation (project number 14-13-00745). References 1. Glagoleva A.A., Vasilevskaya V.V., Khokhlov A. R. // Macromol. Theory Simul. 2015. V. 24. P. 393. 2. Glagoleva A.A., Vasilevskaya V.V. // Polymer Science A. 2016. V. 58. P. 292. 3. Glagoleva, A. A., Vasilevskaya, V. V., Khokhlov A. R. // Soft Matter. 2016. V. 12. P. 5138. 4. Sadovnichy V., Tikhonravov A., Voevodin Vl., Opanasenko V., in Contemporary High Performance Computing: From Petascale toward Exascale, ed. J. S. Vetter. Boca Raton: CRC Press, 2013.