Simulations of Carbon Chain Growth and Evolution with Varying Temperature

Computer simulations were used to study the growth of carbon nanotubes created by a plasma arc discharge. Density Functional Theory Tight-Binding (DFTB+) and Thermodynamics codes were used for the calculations, and the results of each code were compared. Quantum-classical molecular dynamics was carried out using the DFTB method and a Nose-Hoover thermostat. The thermal dynamics code uses the Gibbs ensemble to find the most probable states of the system. Evolution of the carbon chain length as a function of temperature was studied.