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The encapsulation of trityl-functionalised C60 molecules inside carbon nanotubes drastically affects the intermolecular interactions for this species. Whilst the orientations of molecules in the crystal are often controlled by thermodynamics, the molecular orientations in nanotubes are a result of kinetic control imposed by the mechanism of entry into and encapsulation within the nanotube. [ABSTRACT FROM AUTHOR]

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@C60 1+ endohedral complex under electrostatic field action. [ABSTRACT FROM AUTHOR]

A nanocapsule for safe and effective methane storage is investigated by the method of molecular dynamics. The mass content of methane in the nanocapsule reaches the value of 14.5 mass%. The nanocapsule consists of two parts: a locking chamber and a storage area. The locking chamber is the nanotube (10.10), open at one end, with a K@C60 1+ endohedral complex inside it. The storage area is a nanotube (20.20). The locking chamber and the storage area are joined with each other and form T-junction. The locking chamber is opened at the methane filling and the discharge stages, and it is closed at the storage stage. Thanks to the locking chamber, methane molecules are stored in the nanocapsules under normal external conditions. Opening and closing of the locking chamber are carried out by the K@C60 1+ endohedral complex displacement, which is done by the electric field action. The specific structure of the nanocapsule allows two aims to be reached: a high methane mass content and significant level of safety. [ABSTRACT FROM AUTHOR]

A nanocapsule is investigated for methane storage purposes. The nanocapsule is a ‘bucky shuttle’ (or a nanopeapod) with a hole in its structure. The bucky shuttle has a diameter of a nanotube (10, 10) and is 180 Å in length. A K@C601+ endohedral complex is encapsulated into the nanocapsule. Simulations are performed by a molecular dynamics method. The internal dynamics of the system are investigated – the nanocapsule, the K@C601+ endohedral complex and methane molecules. The closing of the nanocapsule can be induced by the K@C601+ ion transition as a result of applying an electric field. There is no need to keep the electric field at the storage stage, because the K@C601+ ion cannot overcome the hole area owing to the effect of forces created in the hole of the nanocapsule. The opening of the nanocapsule takes place under the heating of the system. It is shown that this is a temperature-sensitive nanocapsule for methane molecule storage under zero external pressure and a temperature of 300 K. The nanocapsule retains 71 methane molecules (3.06 mass%) and releases gas at 350 K. [ABSTRACT FROM AUTHOR]