Density functional theory analysis of the effect of iodine in polyethylene
Bibliographic record
Abstract
The interaction between iodine and polyethylene has been studied through the use of density functional theory (DFT) with the purpose of explaining the physical basis behind the increase in the conductivity of polyethylene upon doping with iodine. The interaction between polyethylene and various I <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">n</sub> stable configurations is characterized in terms of binding energy, bond lengths, electron charge density, changes in electron charge density, and mixing of atomic orbitals, all of which are determined through DFT. Based on the energy of iodine impurity states introduced into the bandgap and the spatial features of the impurity state wavefunctions, a mechanism by which iodine increases the conductivity of polyethylene is proposed. The mechanism explains the experimentally observed increase in hole mobility and decrease of activation energy of polyethylene upon doping with iodine.
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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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.004 |
| 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".