Molecular Simulation of Gas Transport in Hydrated Nafion Membranes: Influence of Aqueous Nanostructure
Bibliographic record
Abstract
Molecular simulation was used to investigate the nanoporous structure of hydrated Nafion membrane and its impact on gas transport. The structural changes of Nafion induced by water uptakes were characterized in terms of the density and the pore size distribution. It was found that membrane hydration leads to a growth of separated water domains, which are gradually interconnected via newly formed water channels. The sorption and diffusion of H 2 and O 2 were studied at different temperatures and water contents of Nafion. Simulation results show that the water loading reduces gas solubilities as the adsorption site of gas molecules transforms from small cavities to large surfaces due to the enlargement of aqueous domains. However, such an opening of Nafion porous nanostructure effectively reduces gas diffusion barriers, and results in a 2-fold increase of O 2 diffusivities. Molecular configurations of gases inside Nafion nanoporous frameworks were examined on the basis of calculated radial distribution functions.
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 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 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".