Long-range correction for multi-site Lennard-Jones models and planar interfaces

Abstract

A slab-based long-range correction (LRC) approach for multi-site Lennard-Jones models is presented for systems with a planar film geometry that is based on the work by Janeček [J. Phys. Chem. B 110: 6264 (2006)]. It is efficient because it relies on a centre-of-mass cut-off scheme and scales in terms of numerics almost perfectly with the molecule number. For validation, a series of simulations with the two-centre Lennard-Jones model fluid, carbon dioxide and cyclohexane is carried out. The results of the present approach, a site-based LRC and simulations without any LRC are compared with respect to the saturated liquid density and the surface tension. The present simulation results exhibit only a weak dependence on the cut-off radius, indicating a high accuracy of the implemented LRC.

Keywords:

• long-range correction
• surface tension
• planar interfaces
• Lennard-Jones potential

Acknowledgements

The authors thank Thorsten Merker for providing additional information and Thomas Werth for fruitful discussions. The present work was conducted under the auspices of the Boltzmann–Zuse Society of Computational Molecular Engineering (BZS).

Additional information

Funding

The authors gratefully acknowledge the financial support from Deutsche Forschungsgemeinschaft (DFG) within the Collaborative Research Centre (SFB) 926 as well as the project VR6/9-1 ‘Thermodynamik von Tropfen unter extremen Bedinungen mittels molekularer Simulation’. The simulations were carried out on the Regional University Computing Centre Kaiserslautern (RHRK) under the grant TUKL-MSWS.