TABLE 1.
Number of alcohol molecules and equilibration time for each concentration
| Number of alcohol molecules | Molar ratio of alcohol/lipid | (1) Alcohol concentration (M) | (2) Alcohol in the bulk solvent (mol %) | Equilibration time (ns) | |
|---|---|---|---|---|---|
| Ethanol | 59 | 0.5:1 | 0.85 | 1.9 | 51 |
| Ethanol | 280 | 2.2:1 | 3.40 | 10.6 | 60 |
| Propanol | 13 | 0.1:1 | 0.19 | 0.2 | 62 |
| Propanol | 95 | 0.7:1 | 1.30 | 1.8 | 62 |
| Butanol | 8 | 0.1:1 | 0.11 | 0 | 61 |
| Butanol | 39 | 0.3:1 | 0.55 | 0.9 | 63 |
The alcohol concentration definition represents (1) the moles of alcohol in the initial alcohol/water mixture and (2) the alcohol (mol %) in the bulk solvent. The bulk solvent for (2) was located 1 nm from the point ρsolvent = ρlipid.