Numerical computer algorithm for pore size distribution analysis of activated carbons based on local density functional theory
Bibliographic record
Abstract
A numerical computer algorithm is presented here using local density functional theory (DFT) to analyze pore size distribution (PSD) of activated carbons. Density profiles of adsorbate molecules in adsorbent pores are calculated, and then the adsorbent's PSD is characterized accordingly. Considering that most available DFT‐based software programs report only the PSD results, details of DFT solution procedure is investigated and represented as a numerical algorithm here for the first time. PSD of a granular activated carbon (HD4000) was calculated based on the proposed algorithm, the result of which indicates a similar trend and behaviour with that obtained by DFT PLUS software of Micromeritics ASAP 2010. Also, the activated carbon isotherm evaluated by the proposed algorithm fit the experimental data with a higher accuracy than that estimated by DFT PLUS at lower relative pressures (<0.001).
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.007 | 0.002 |
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".