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Modelling the hydrogen combustion reaction confined in carbon nanotubes (CNTs) implies the effective control of the initial conditions of position and velocities of the gas and of the nanocontainer, so as to reproduce the pressure and temperature of the system. In this work, the initial conditions of the gas particles were randomly generated according to the Maxwell-Boltzmann distributions at a given temperature. As for the CNT structure, we follow a procedure which relates the internal energy of the CNT to its temperature, which allowed us to define the kinetic energy to distribute in order to obtain a CNT at the same temperature as the reactive mixture. Results indicate that we can locate the carbon atoms at their equilibrium geometries and usefor their average kinetic energy.

Internal energy and temperature of a carbon nanotube