Aggregation Analysis of Simulated Electric Field Poled Poly(methyl methacrylate) Doped with Tricyanopyrroline Chromophores
Bibliographic record
Abstract
Dipolar chromophore molecules embedded with noncentrosymmetric alignment in a polymer matrix may exhibit nonlinear electro-optical (EO) activity. The polymer matrix serves as a host, stabilizing the alignment of chromophores and conserving the EO activity in the glass state. However, at high chromophore number densities and/or elevated temperatures, aggregation may occur, resulting in a loss or at least altered EO response. Here, we present a novel and general Python-based tool for the analysis of aggregation and phase behavior. Our method provides frequency distributions of aggregate size (i.e., number of involved molecules) and aggregate types (i.e., the mutual molecular arrangement). The aggregation analysis is illustrated for the molecular dynamics simulation of electric field poling and relaxation (i.e., the analysis of the phase behavior). The analysis method helps to identify and visualize the process of aggregation and can be adapted to various models (e.g., liquid crystalline materials) if the shape of the molecule of interest is properly considered.
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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 | 0.002 |
| 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".