Molecular-Scale Description of SPAN80 Desorption from a Squalane-Water Interface
Tan, L; Pratt, LR; Chaudhari, MI
| HERO ID | 4968895 |
|---|---|
| In Press | No |
| Year | 2018 |
| Title | Molecular-Scale Description of SPAN80 Desorption from a Squalane-Water Interface |
| Authors | Tan, L; Pratt, LR; Chaudhari, MI |
| Journal | Journal of Physical Chemistry B |
| Volume | 122 |
| Issue | 13 |
| Page Numbers | 3378-3383 |
| Abstract | Extensive all-atom molecular dynamics calculations on the water-squalane interface for nine different loadings with sorbitan monooleate (SPAN80), at T = 300 K, are analyzed for the surface tension equation of state, desorption free-energy profiles as they depend on loading, and to evaluate escape times for adsorbed SPAN80 into the bulk phases. These results suggest that loading only weakly affects accommodation of a SPAN80 molecule by this squalane-water interface. Specifically, the surface tension equation of state is simple through the range of high tension to high loading studied, and the desorption free-energy profiles are weakly dependent on loading here. The perpendicular motion of the centroid of the SPAN80 headgroup ring is well-described by a diffusional model near the minimum of the desorption free-energy profile. Lateral diffusional motion is weakly dependent on loading. Escape times evaluated on the basis of a diffusional model and the desorption free energies are 7 × 10-2 s (into the squalane) and 3 × 102 h (into the water). The latter value is consistent with desorption times of related lab-scale experimental work. |
| Doi | 10.1021/acs.jpcb.7b10336 |
| Pmid | 29215284 |
| Wosid | WOS:000429627300019 |
| Is Certified Translation | No |
| Dupe Override | No |
| Is Public | Yes |
| Language Text | English |