We sample the same eight CAPB to SLSar mole ratios as covered experimentally but chose to explore a reduced number of pH levels covering the same range -this was done to provide good sampling whilst reducing computation cost. Simulations were performed at seven pH values equivalent to 3.9, 4.3, 4.7, 5.1, 5.5, 6.0 and 6.5. As described above, the pH was used to fix the ratio of protonated to deprotonated surfactant, as a 'quenched' variable. For each mole ratio and pH, we ran simulations in box sizes of 40 3 (22.6 nm 3 ) to ensure enough material of each form of surfactant was present in the box and that large (relatively) aggregates have the space to form. We discuss the consequence of altering the box size in Section 4. For each system, we ran an initial simulation to determine a resultant N agg value. Here, we adopt a cut off of N mic = 6, i. e., aggregates with more than 6 surfactant molecules present are considered as micelles. Anything below this point is considered a submicellar aggregate. We base this on previously reported works. Where the final time step N agg from the simulation was greater than seventy-five, a total of ten repeats simulation of the CAPB / SLSar mole ratio / pH combination were conducted, each with a different random seed. This was done to obtain average, reliable, details of the self-assembly process Where N agg < 75 was observed, we did not perform further repeats as random sampling of systems fulfilling this criterion showed little variation (less than ±5). This is discussed in more detail in Section 4.