For comparison and to provide a benchmark, additional molecular dynamics (MD) simulations were performed at a temperature of 300 K using the TIP4P/2005 water model, and dodecane obtained using the optimised L-OPLS parameters of Siu et al. A system containing 1600 dodecane and 20 500 water molecules (corresponding to a final box size of L x = L y = 8.5 nm and L z = 17.1 nm) was initially run for 5 ns (using a time step equal to 0.001 ps) under the anisotropic NP z T ensemble, in which the L x and L y dimensions are fixed and L z fluctuates to reach the pressure of 1 bar, using the Parrinello-Rahman barostat and