A series of explorative cross-coupling reactions have been developed to investigate the local nanoscale environment around catalytically active Pd(II)complexes encapsulated within hollow graphitised nanofiber (GNF). Two new fullerene-containing and fullerene-free Pd(II)Salen catalysts have been synthesised, and their activity and selectivity towards different substrates has been explored in nanoreactors. The catalysts not only show a significant increase in activity and stability upon heterogenisation at the graphitic step-edges inside the GNF channel, but also exhibit a change in selectivity affected by the confinement which alters the distribution of isomeric products of the reaction. Furthermore, the observed selectivity changes reveal unprecedented details regarding the location and orientation of the catalyst molecules 2 inside the GNF nanoreactor, inaccessible by any spectroscopic or microscopic techniques, thus shedding light on the precise reaction environment inside the molecular catalyst-GNF nanoreactor.

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The processes of methane adsorption, storage and desorption by the nanocapsule are investigated with molecular-dynamic modeling method. The specific nanocapsule shape defines its functioning uniqueness: methane is adsorbed under 40 MPa and at normal temperature with further blocking of methane molecules the K@C601+ endohedral complex in the nanocapsule by external electric field, the storage is performed under normal external conditions, and methane desorption is performed at 350 K. The methane content in the nanocapsule during storage reaches 11.09 mass%. The nanocapsule consists of tree parts: storage chamber, junction and blocking chamber. The storage chamber comprises the nanotube (20,20). The blocking chamber is a short nanotube (20,20) with three holes. The junction consists of the nanotube (10,10) and nanotube (8,8); moreover, the nanotube (8,8) is connected with the storage chamber and nanotube (10,10) with the blocking chamber. The blocking chamber is opened and closed by the transfer of the K@C601+ endohedral complex under electrostatic field action.

We developed a new procedure for calculating finite-size kaolinite particles, their associations with complex surface chemistry, and the natural flexibility of sheets within a particle using a large-scale atomic/molecular massively parallel simulator. For the first time, all possible particle associations previously described in the literature were obtained using an atomic method. The structural configurations obtained were shifted face-face, angular edge-edge, corner-corner, and shifted face-face-face booklet associations. The simulations showed that if the initial angle between two interacting particles is less than 45°, the particles will form layer-to-layer aggregates. If the angle is larger than 60°, the particles will form an angular arrangement. The densities of kaolinite arrangements with dense and loose packings were evaluated as a function of the structure. The densest structures, as expected, were the layered structures, with four and two layers. The density of the shifted face-face packing was about the same density as the two. The face-face-face association showed lower density, and the angular edge-edge association showed a 3 times lower density than the densest, four-layer structure.