Physical Sciences and Mathematics Commons^™

The Effect Of The Initial Structure On The System Relaxation Time In Langevin Dynamics, Omid Mozafar

Electronic Thesis and Dissertation Repository

In recent decades, computer experiments have allowed an accurate and fundamental understanding of molecular mechanisms at the microscopic level, such as the process of relaxation at a stable physical state. However, computer simulations may sometimes produce non-physical results or relations due to the incompleteness of mathematical models describing physical systems. In this thesis, we have investigated whether the initial structure in a computer simulation affects the system relaxation time, which is denoted by τ_sys, in the Langevin NVT ensemble. We found that for an initial structure, which is inhomogeneous in the number density of atoms, the system relaxation …