A molecular-dynamics simulation study on the dependence of Lennard-Jones gas-liquid phase diagram on the long-range part of the interactions

The particle-transfer molecular-dynamics technique is adopted to construct the Lennard-Jones fluid gas-liquid phase diagram. Detailed study of the dependence of the simulation results on the system size and the cutoff distance is performed to test the validity of the simulation technique. Both the traditional cutoff plus long-range correction (CPC) and Ewald summation methods are used in the simulations to calculate the interactions. In the intermediate range of temperatures, the results with the Ewald summation method are almost the same as those with the CPC method. However, in the range close to the critical point, the results with the CPC method deviate from those with the Ewald summation. Compared with the results obtained via the Ewald summation in a smaller system, simply increasing the system size in the CPC scheme may not give better results.