## 4 Results and Discussion
### Correlation Between Molecular Electronic Properties and Emulsification Stability  
While DPD simulations do not capture chemical bond formation or electron transfer, the molecular electronic properties of emulsifiers still offer valuable insights into their ability to stabilize emulsions. To evaluate this, DFT calculations were conducted on all emulsifiers and oils used in this study to quantify key descriptors such as frontier orbital energies, dipole moments, and CED. Figure 9 summarizes these DFT-derived parameters. The HOMO and LUMO energy levels of each molecule are shown in Figure 9a,b, with their differences (\(\Delta E=ELUMO-EHOMO\)) presented in Figure 9c. These descriptors are often used to predict chemical reactivity or electron delocalization. However, as revealed \begin{table}
\begin{tabular}{c c c c c c c c c c c c c c c c} \hline \hline
**Emulsifier**Oil** & **1** & **2** & **3** & **4** & **5** & **6** & **7** & **8** & **9** & **10** & **11** & **12** & **13** & **14** & **Counts** \\ \hline AS4 & + & + & + & + & + & + & + & + & + & + & + & + & + & + & + & 14 \\ \hline AS5 & + & + & + & + & + & + & + & + & + & + & + & + & + & + & + & 14 \\ \hline AS6 & & & & & + & + & + & + & + & + & + & & & & & & 6 \\ \hline \hline \end{tabular}
\end{table} 
Table 7: Simulation results of the emulsion model with 70% water content. The ‘+’ in the table meant W/O emulsion formed in the model. Figure 8: (**a–c**) Coarse-grained models of emulsifiers. (**d**) AS4O11 and (**e**) AS4O13 emulsion models. The emulsion models are shown by \(2\times 2\times 2\) cells for better observation. Inserted in the (**d**,**e**) was the local morphology of the emulsifier (both the oil and the water were hidden). by Table 8, emulsifiers such as AS1 and AS6, which possess moderate gaps (2.239 eV and 1.626 eV, respectively), failed to generate stable high internal phase emulsions (HIPEs). In contrast, AS4 and AS5, with slightly lower gaps (1.610-1.679 eV), consistently produced stable emulsions. Thus, energy gap alone did not correlate with emulsifier effectiveness, indicating it is not a decisive predictor of HIPE stability. Dipole moment, however, showed a more consistent trend. As illustrated in Figure 9d, AS4 and AS5, both with dipole moments close to 6 Debye, achieved the highest HIPE \begin{table}
\begin{tabular}{c c c c c} \hline \hline
**Sample** & **EHOMO (Ha)** & **ELUMO (Ha)** & \
\begin{tabular}{c} **ELUMO-** \\ **HOMO (Ha)** \\ \end{tabular} &
\begin{tabular}{c} **ELUMO-** \\ **HOMO (eV)** \\ \end{tabular} \\ \hline AS1 & \(-\)0.183 & \(-\)0.100 & 0.082 & 2.239 \\ AS2 & \(-\)0.170 & \(-\)0.102 & 0.068 & 1.853 \\ AS3 & \(-\)0.142 & \(-\)0.113 & 0.029 & 0.791 \\ AS4 & \(-\)0.158 & \(-\)0.099 & 0.059 & 1.610 \\ AS5 & \(-\)0.164 & \(-\)0.102 & 0.062 & 1.679 \\ AS6 & \(-\)0.139 & \(-\)0.080 & 0.060 & 1.626 \\ Oil1 & \(-\)0.260 & 0.067 & 0.327 & 8.901 \\ Oil2 & \(-\)0.252 & 0.066 & 0.318 & 8.649 \\ Oil3 & \(-\)0.248 & 0.066 & 0.313 & 8.528 \\ Oil4 & \(-\)0.245 & 0.066 & 0.310 & 8.447 \\ Oil5 & \(-\)0.192 & 0.024 & 0.216 & 5.876 \\ Oil6 & \(-\)0.191 & 0.023 & 0.215 & 5.844 \\ Oil7 & \(-\)0.189 & 0.022 & 0.212 & 5.756 \\ Oil8 & \(-\)0.203 & 0.063 & 0.266 & 7.250 \\ Oil9 & \(-\)0.202 & 0.061 & 0.263 & 7.154 \\ Oil10 & \(-\)0.202 & 0.061 & 0.263 & 7.166 \\ Oil11 & \(-\)0.210 & \(-\)0.028 & 0.182 & 4.962 \\ Oil12 & \(-\)0.128 & \(-\)0.050 & 0.077 & 2.107 \\ Oil13 & \(-\)0.184 & \(-\)0.058 & 0.126 & 3.426 \\ Oil14 & \(-\)0.135 & \(-\)0.112 & 0.023 & 0.623 \\ \hline \hline \end{tabular}
\end{table} 
Table 8: DFT-computed HOMO and LUMO energies, HOMO–LUMO gap, and dipole moments of emulsifiers and oils used in this study. Figure 9: Energy of the orbitals: (**a**) HOMO; (**b**) LUMO; (**c**) energy gap between HOMO and LUMO; (**d**) dipole moment; (**e**) cohesive energy density of the components. success rates. In contrast, AS1 and AS6, with dipole moments below 1 Debye, were among the least effective.