Phase Behavior of Amphiphilic Lipid Molecules at Air−Water Interfaces: An Off-Lattice Self-Consistent-Field Modeling
Bibliographic record
Abstract
We introduce an extended application of the off-lattice self-consistent-field theory (SCFT) to model lipid monolayers at air-water interfaces. The off-lattice SCFT is used without a priori symmetry assumptions on equilibrium morphologies. This enables us to capture asymmetric lipid membranes at air-water interfaces which are otherwise unattainable with a conventional SCF model. Equilibrium morphologies in systems containing lipid molecules, fractions of air, and water are studied as a function of the relative amount of lipid molecules. The corresponding Langmuir isotherms are analyzed to reveal possible phase transitions. We consider both saturated and unsaturated lipid molecules with a branched structure. For saturated lipids, we find two distinct morphological phases, i.e., micellar and lamellar, showing a pronounced first-order phase transition with a well-defined region of phase coexistence. This region is sensitive to the hydrophilicity of lipid molecules and the miscibility of air with water molecules. The phase coexistence is also influenced by the size of hydrophilic and hydrophobic parts of lipid molecules. In contrast, membranes of unsaturated lipids have developed a continuous range of smooth structural transformations from a circular to an ellipsoidal micellar morphology and eventually to a lamellar structure. The shape of the lamella changes from a slightly undulated to a vigorously curved. Unlike saturated lipid membranes, there is no apparent first-order phase transition or a region of phase coexistence for unsaturated lipid membranes. We interpret this as a result of a higher flexibility of unsaturated lipid membranes which enables them to adopt a wider range of conformations in comparison with saturated lipid membranes.
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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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".