Simulations of Micellization of Sodium Hexyl Sulfate
Bibliographic record
Abstract
Micellization of the ionic surfactant sodium hexyl sulfate has been studied using atomistic explicit-solvent molecular dynamics simulations with and without excess NaCl or CaCl(2). Simulations were performed at surfactant loadings near the critical micellization concentration. Equilibrium micelle size distributions and estimates of the critical micellization concentration obtained from the simulations are in agreement with experimental data. In comparison to the sodium dodecyl sulfate surfactant, the shorter alkyl chain of sodium hexyl sulfate results in increased disorder of the micellar core and water exposure of the hydrocarbon tail groups. However, water and ions do not penetrate into the micellar core even for these weakly micellizing surfactants. Excess NaCl is observed to have a minor influence on the micelle structure but excess CaCl(2) induces drastic changes both in the structure and the dynamics of the micellar system. Furthermore, in the absence of excess salt, sodium hexyl sulfate forms predominantly spherical, disorganized aggregates but an increase in ionic strength drives an increase in aggregate size and leads to prolate aggregates.
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| 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".