Association and Microheterogeneity in Aqueous 2-Butoxyethanol Solutions
Bibliographic record
Abstract
Molecular dynamics simulations are employed to investigate aggregation and microheterogeneity in dilute solutions of 2-butoxyethanol (BE) in water. The BE concentration is varied from near infinite dilution to the mole fraction X(BE) = 0.04. It was found that large systems (32,000 molecules) are necessary to accommodate the BE aggregates that form in this concentration range. Simulations were performed with two different force fields, and similar results were obtained. At very low concentration, BE aggregation is not observed, but evidence is found for intramolecular hydrogen bonds (between the hydroxyl hydrogen and the ether oxygen of the same BE molecule) that form five-member ring configurations, similar to those reported in experimental studies of BE in nonaqueous solvent. Initial signs of BE association appear at X(BE) ≈ 0.005, after which aggregation occurs rapidly, with aggregates that can be described as micelle-like being fully formed at X(BE) ≈ 0.02. This concentration agrees well with many experimental studies of aggregation in BE-water solutions. Between X(BE) = 0.02 and 0.04, the aggregates appear to grow a little in size, but the basic structure remains the same. At long range, the various pair correlation functions show clear density oscillations associated with BE aggregation. This allows us to identify the length scales of the existing microheterogeneity and to estimate the size of the BE aggregates. If we assume spherical aggregates, then our estimate of the radius at X(BE) = 0.04 (~42 Å) is close to estimates obtained from light scattering and small-angle neutron scattering experiments.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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 teacher head, 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".