2. Comparison of Molecular Area and Compressibility Modulus at Different Surface Tensions from Langmuir–Blodgett Values through Experiments and Atomistic MD Simulations.
| experiment |
simulations |
|||||||
|---|---|---|---|---|---|---|---|---|
| composition | 30 mN/m | 25 mN/m | 20 mN/m | 303 K | 310 K | 333 K | literature | |
| A L (Å2) | SM | 50 | 54 | 62 | 54.1 | 47–61 − | ||
| 25-CER | 39 | 44 | 49 | 49.2 | 49 | 50 | ||
| 50-CER | 37 | 40 | 45 | 45.9 | 47 | 47 | ||
| 75-CER | 39 | 41 | 44 | 42.8 | 43 | 44 | ||
| CER | 38 | 41 | 43 | 45.1 | 40–49 − | |||
| SMaseconver | 42 | 46 | 50 | |||||
| Cs1– (mN/m) | SM | 52 | 46 | 46 | 50 | |||
| 25-CER | 49 | 43 | 42 | |||||
| 50-CER | 61 | 55 | 53 | |||||
| 75-CER | 81 | 73 | 66 | |||||
| CER | 110 | 100 | 81 | |||||