Semi-infinite boundary conditions for the simulation of interfaces: The Ar/CO2(s) model revisited

Rocio de Gregorio, Jorge Benet, Nebil A. Katcho, Felipe J. Blas, Luis G. MacDowell
  • The Journal of Chemical Physics, March 2012, American Institute of Physics
  • DOI: 10.1063/1.3692608

Semiinfinite boundary conditions

What is it about?

Disjoining pressure may be calculated from computer simulations and employed to predict the wetting temperature. We show that truncation of intermolecular forces as is usually done in simulations largely underestimates the wetting temperature.

Why is it important?

Accurate calculation of disjoining pressure and wetting temperature by computer simulation

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