Fig. 2

Optimal (minimum energy) superstructure formation of a binary C₁₀E₄/water mixture at 298 K with a C₁₀E₄ mass fraction of 0.75 with periodic boundary conditions in all directions and an integration time step of 0.04. Top row: Front (horizontal x-, vertical z-axis) cross-section view of the simulation box for a layered start geometry (left), minimized start geometry (middle) and simulation snapshot after one million simulation steps (63 µs, right). Bottom row: Front (horizontal x-, vertical z-axis) cross-section view of the simulation box for a random start geometry (left), simulation snapshot after one million simulation steps (63 µs, middle) and simulation snapshot after 4,112 million simulation steps (258 µs, right) with completed formation of stacked bilayers. For the same random start geometry with disabled periodic boundary in z-direction the stacked bilayer superstructure emerges after 74 thousand simulation time steps (4 µs), i.e. more than 60 times faster. The particle colors are identical to those in Fig. 1