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  • Modeling of process hydrogenation of graphene

  • Model of emitter of electromagnetic waves GHz / THz frequency range in carbon nanostructures

  • Diamond in periodic box (demo)

    This video shows the behavior of crystal structure of diamond in periodic box in real time.

  • Graphene crash

    In a given video dynamic process of longitudinal deformation of graphene with the structure of the atomic carcass of armchair type that is accompanied by the destruction of the atomic grid was shown.  The destruction of carbon bond between atoms begins near list edges, and the reason is the presence of unsaturated bonds in graphene edge atoms.

  • Two fullerenes are colliding

    In a given video molecular and dynamics process of two fullerenes C60 interaction is demonstrated. Fullerenes begin to come near with uniform velocity. When fullerenes are too close for formation of chemical bonds there is an adhesion of fullerenes due to formation of covalent bond between two carbon atoms. When fullerenes begin to grow apart their energy of interaction changes significantly and atomic structure of both fullerenes destroys.

  • Nanotube crash

    This video show molecular and dynamics process of destruction of nanotube with defect of Stone-Wales under axial tensile strain. The process of tube destruction begins in the area of atomic mesh that contains structure defect.

  • Graphane, REBO

    This video shows the behavior of hydrogenated graphene – graphane in molecular dynamics with application of REBO potential for description of intermolecular interaction. Functionalized by hydrogen from both sides graphene sheet has thermal oscillation, the biggest intensity of which is observed near unfixed edges of sheet.

  • Nanoindentation of high density lipoprotein

    Video shows dynamics of LDL indentation by carbon nanotube that simulates the tip of atomic-force microscope. During the approaching of nanotube lipoprotein tries to dodge the tip spreading through graphene substrate. After tube passing into lipoprotein protein structure saves its integrity.

  • Self-assembly of of high density lipoprotein in water

    For the assembly of coarse-grain model of high density lipoprotein 260 CG-models of phospholipid of DPPC type and two coarse-grained threads of lipoproteins ApoAl of 920 CG-particles were taken. Common quantity of CG-particles was 4950. Quantity of CG-particles of water was 20000. Assembly was held in two stages. At the first step phospholipid core was collected. At the second step two lipoproteins belts self-twisted around phospholipid core with the subsequent formation of high-density lipoprotein.

  • The break of chiral torus during 100 ps.

    This video shows the dynamics of chiral nanotorus after bonds breaking. During the first 30 ps in the structure of the object three areas were allocated that are very different in shape: the central portion that have a shape of an arc and the two edge portions with a shape close to a straight line. Transition regions between the portions formed bends that practically didn’t change the shape, like the wave propagating from the edge toward the center of the object at a rate of ~ 200 m/s. After ~ 30 ps strain wave reached the center of the structure and formed a complex bending shape, in the edges of which two almost straight portion of the object at an angle to each other were arranged. At the end of ~ 60 ps ​​the central portion of the object straightened, then the structure making undulating movements gradually took the form of a non-deformed nanotubes. After breaking the bonds torus straightened into a tube for 100 ps.

  • The behavior of fullerene on graphene and the substrate

    Video demonstrates the behavior of fullerene C60 on comxplex graphene+substrate during 100ps under the temperature of ~300 К. Fullerene moves chaotically through curvilinear graphene on substrate rolling in random direction. It can be seen that fullerene moves along the edge than it achieves it but doesn’t leave the graphene. This is caused by increasing of repulsive barrier of VdW interaction of molecule with graphene in substrate.

  • Behavior of high-density lipoprotein in the molecular dynamics within 25 ps

    In this video you can see behavior of HDL lipoprotein in graphene in aqueous medium. Graphene substrate makes stability influence on lipoprotein that doesn’t spread through graphene in aqueous medium.

  • The behavior of fullerene on graphene without substrate

    This video shows the displacement of fullerene C60 on flat graphene layer without substrate under temperature of ~300 К. In initial moment of time fullerene was located in the center of graphene sheet inside the potential well that was created by interaction of fullerene with graphene. During simulation fullerene begins to roll in graphene leaving the center of graphene. In definite moment of time fullerene reaches the edge of grapehe and begins to move along it. Fullerene doesn’t leave the graphene. This is caused by increasing of repulsive barrier of VdW interaction of molecule with graphene in substrate.


Predictive multiscale modeling in life sciences and sphere of high technologies