Our article entitled Thermodynamic properties of the 3D Lennard-Jones/spline model has been published in the journal Molecular Physics.
The Lennard-Jones spline potential is a truncated LJ potential so that both the pair potential and the force continuously approach zero at rc≈1.74 sigma. The advantage is then that the computational time is very short, even though it behaves very similarly as the full Lennard-Jones potential when plotted in reduced units. In the paper, we present a systematic map of the thermodynamic properties of the LJ spline model from molecular dynamics and Gibbs ensemble Monte Carlo simulations. Results are presented for gas/liquid, liquid/solid and gas/solid coexistence curves, the Joule-Thomson inversion curve, and several other thermodynamic properties. A main conclusion is that we at the moment do not have a theory or model that adequately represents the thermodynamic properties of the LJ spline system. This represents an interesting challenge for future work.
The work was done in collaboration with Prof. B. Hafskjold from the Department of Chemistry at NTNU, Karl Travis and Amanda B. Hass from the University of Sheffield, Ailo Aasen from NTNU/SINTEF and Morten Hammer from SINTEF Energy Research.
