The interaction of oligo(ethylene oxide) with water: a quantum mechanical study
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Bibliographic record
Abstract
Using density functional theory with nonlocal corrections we have performed a systematic study of the molecular conformation and energetics of methoxy terminated oligo(ethylene oxide) (EG)n molecules. For n=3 we have calculated 31 conformers without and with adsorbed water, and made some comparisons with n=1, 2 and selected n=4 conformers. We find that solvated EG moieties with non-uniform gauche rotations are by far the most stable in the solvated state. We also examine rotational barriers around the C–O and C–C bonds. In addition, using the calculated energies and vibrational spectra of the dry and solvated EG strands and the tabulated thermodymamical functions of water we can estimate the enthalpy and entropy contribution to the free energy of solvation.
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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) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| 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 it