Long-range correction for dipolar fluids at planar interfaces

Abstract

A slab-based long-range correction for dipolar interactions in molecular dynamics simulation of systems with a planar geometry is presented and applied to simulate vapour–liquid interfaces. The present approach is validated with respect to the saturated liquid density and the surface tension of the Stockmayer fluid and a molecular model for ethylene oxide. The simulation results exhibit no dependence on the cut-off radius for radii down to 1 nm, proving that the long-range correction accurately captures the influence of the dipole moment on the intermolecular interaction energies and forces as well as the virial and the surface tension.

Keywords:

• long-range correction
• surface tension
• planar interfaces
• dipole
• Stockmayer fluid

Acknowledgements

The authors gratefully acknowledge financial support from BMBF within the SkaSim project (grant no. 01H13005A) and from Deutsche Forschungsgemeinschaft (DFG) within the Collaborative Research Center (SFB) 926 as well as the Reinhart Koselleck Programme (grant no. HA1993/15-1). They thank Jadran Vrabec, Gábor Rutkai and Maximilian Kohns for fruitful discussions. The present work was conducted under the auspices of the Boltzmann-Zuse Society of Computational Molecular Engineering (BZS) and the simulations were carried out on the Regional University Computing Center Kaiserslautern (RHRK) under the grant TUKL-MSWS as well as on JUQUEEN at Jülich Supercomputing Center under the grant HKL09 within the PARSIVAL scientific computing project.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

BMBF: SkaSim project [grant number 01H13005A]; Deutsche Forschungsgemeinschaft (DFG): Collaborative Research Center (SFB) 926 as well as Reinhart Koselleck Programme [grant number HA1993/15-1]; Regional University Computing Center Kaiserslautern (RHRK): TUKL-MSWS; JUQUEEN at Jülich Supercomputing Center: HKL09