Molecular Dynamics Simulation of the Rupture of Nanometer-Sized Oil/Water Interface
Bibliographic record
Abstract
Molecular dynamics simulations are carried out to study formation and stability of nanometer thick films of heptane in water. It is considered as a representative model of oil films in aqueous media during deemulsification of water droplets in diluted oil. The simulations are performed using the Gromacs freeware employing the Gromos96 force field. The simulations are conducted assuming simple point charge (SPC) model of water. Dependent on the system potential energy, the thickness of heptane layer is obtained. The effective Hamaker constant of heptane-water systems calculated from our simulations. Molecular dynamics simulations allow determination of the diffusion coefficients of heptane and water. A good agreement is found between the simulated heptane self-diffusivity and its experimental values. The curvature of the heptane/water interface along with the heptane volume fraction were found to cause rupture of the heptane layer resulting in the formation of cylindrical-shape micelles. The simulations are capable of providing the disjoining pressure isotherms of heptane films in water. It was observed that although the continuum models are sufficiently accurate for such films as long the film thickness is above 3 nm, these models are generally inadequate for thinner films. In such thin films (thickness /spl sim/ 1 nm), the heptane layer tends to become "permeable" and water molecules tend to diffuse across the heptane layer causing a rupture of the film.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".