How to build a potential wall preventing the vapor phase from diffusing into vacuum?

Hi,everyone

When I use Discover molucle to build a structure that contains vapor,a problem appeard is that with the presence of vacuum the gas will be easy to diffuse into the vacuum. I want to know whether there is a method to creat a repulsive potential wall prevent the vapor phase from diffusing into vacuum like the method used in 'Y. Andoh et al.Chemical Physics Letters 448(2007)253-257'.

Many thanks,

Lei