Inzynieria Chemiczna i Procesowa, Vol.22, No.3D, 1145-1150, 2001
Perspectives of the parallel computing techniques in chemical engineering - An example of the molecular dynamics method
This work presents implementation of the parallel computing technique for a simple example of determination of the gas isothermal compressibility coefficient. It was done using the molecular dynamics method, which is based on the integration of the Newton's equations of motion for molecules in the Lennard-Jones force field, and applying the thermodynamic fluctuations theorem. Computing time for various processor numbers used by the application was compared. An increasing efficiency of the parallel computing with the increase of the problem complexity (number of considered particles) was emphasised.