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Relaxation Processes in Classical Molecular-dynamics Models

Student: Choi Yea rem

Supervisor: Genri Norman

Faculty: HSE Tikhonov Moscow Institute of Electronics and Mathematics (MIEM HSE)

Educational Programme: Mathematical Methods of Modelling and Computer Technologies (Master)

Final Grade: 9

Year of Graduation: 2019

The present work is aimed at clarifying the time for establishment of an equilibrium, Maxwell distribution in the region of velocities being larger than thermal. A computational model of molecular dynamics based on Lennard-Jones potential with periodic boundary conditions is considered. The correctness of the work has been verified by fulfilling the condition for the conservation of total energy, and the conformity of the velocity distribution in the equilibrium state to Maxwell has been certified. The moments of velocity are studied to determine the nature of the system relaxation. The exponential approximating functions are introduced, which the dependences of the relative differences of the experimental and theoretical values of the moments obey. The dependence of the approximating function parameters on the order of moments is analyzed. An increase of relaxation time from an increase of an order of the moment has been studied.

Full text (added May 19, 2019)

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