Particle Simulation I: Assignment II#
Analysis of molecular dynamics trajectories#
In this assignment the ouput of a one-dimensional
Lennard-Jones particle simulation was analysed to
determine the behaviour of the system as a function of
T. From these results the constant volume specific
heat capacity (C_v) was calculated by graphical means
and from the microcanonical fluctuation formulae.
These results were then compared with those
predicted by theory, leading to the discovery that while
most of the results agreed well with theoretical
predictions, the fluctuation approach to calculating C_v
was somewhat flawed. Suggestion for possible
explanations and improvements for this approach are
given in the conclusion.
Analysis of molecular dynamics trajectories. Particle Methods I: Simulating the Lennard-Jones fluid. (3rd Year)