Using the phase-transfer catalyst to capture the self-assembly. According to the reported NMR experiments , the experimentally observed self-assembly of Octacid4 with dioxane, xylene, or naphthalene in a sodium borate buffer at pH 9 is mechanistically driven by the sodium cation as a phase-transfer catalyst that chelates with the carboxylates on the Octacid4 surface and consequently accumulates the guest on the host surface via the cation-pi interaction or the sodium chelation. The guest accumulation on the host surface is similar to immersing the sodium-chelated Octacid4 in a neat guest solution. Simulating the latter can substantially accelerate the self-assembly according to the law of mass action, potentially enabling determination of relative complexation times of different guests with Octacid4 using millisecond MD simulations. Simulating the latter also allows the use of linear regression analysis to examine the convergency and internal consistency of the MD simulations. A goodness of fit (r 2 ) of <0.70 for the plot of the natural logarithm of the host survival versus the simulation time indicates problematic simulations. This is because the first-order rate (viz., the exponential decay of the host population over the simulation time) is expected for simulating the self-assembly of Octacid4 with its guest in large excess.