Login / Signup

How Does the Surface Tension Depend on the Surface Area with Coarse-Grained Models?

Florent GoujonAlain DequidtAziz GhoufiPatrice Malfreyt
Published in: Journal of chemical theory and computation (2018)
We propose to investigate the size-effects on the surface tension calculated with coarse-grained (CG) models. We investigate different liquid-vapor (LV) and liquid-liquid (LL) interfaces with the MARTINI force field and original CG models designed for the dissipative particle dynamics (DPD) and multibody particle dynamics (MDPD) simulations. We also test a realistic CG potential developed for the DPD method to investigate the LV interface of n-pentane. Concerning the MARTINI force field, we observe a weak oscillatory effect of the interfacial tension with the surface area for the LV interfaces of n-octane and water. This weak dependence of the surface tension with the box dimension is also observed in the LL interface of n-octane-water (MARTINI, DPD) and in the LV interface of water with the MDPD model.
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • ionic liquid
  • transcription factor
  • risk assessment