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This study examines how system size affects surface tension calculations using coarse-grained (CG) models. Results show a weak oscillatory dependence of interfacial tension on surface area across various liquid interfaces and CG models.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Statistical mechanics

Background:

  • Coarse-grained (CG) models are essential for simulating large systems.
  • Accurate calculation of interfacial properties like surface tension is crucial.
  • Understanding size-effects in CG simulations is vital for reliable predictions.

Purpose of the Study:

  • To investigate the impact of system size on surface tension calculations.
  • To evaluate size-effects across different coarse-grained models and interface types.
  • To analyze the performance of MARTINI, DPD, and MDPD models for interfacial tension.

Main Methods:

  • Simulations using the MARTINI force field.
  • Simulations using dissipative particle dynamics (DPD) and multibody particle dynamics (MDPD) models.
  • Testing a realistic CG potential for DPD simulations of n-pentane liquid-vapor interface.

Main Results:

  • A weak oscillatory dependence of interfacial tension on surface area was observed for liquid-vapor interfaces (n-octane, water) with the MARTINI force field.
  • This size-dependent effect was also noted for liquid-liquid interfaces (n-octane-water) using MARTINI and DPD.
  • The liquid-vapor interface of water with the MDPD model also exhibited this weak dependence.

Conclusions:

  • Coarse-grained models can exhibit size-effects on calculated surface tension.
  • The observed weak oscillatory behavior suggests careful consideration of simulation box size is needed.
  • These findings are relevant for accurate molecular simulations of interfacial phenomena.