Sorption–Deformation–Percolation Model for Diffusion in Nanoporous Media
Why this work is in the frame
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Bibliographic record
Abstract
Diffusion of molecules in porous media is a critical process that is fundamental to numerous chemical, physical, and biological applications. The prevailing theoretical frameworks are challenged when explaining the complex dynamics resulting from the highly tortuous host structure and strong guest-host interactions, especially when the pore size approximates the size of diffusing molecule. This study, using molecular dynamics, formulates a semiempirical model based on theoretical considerations and factorization that offer an alternative view of diffusion and its link with the structure and behavior (sorption and deformation) of material. By analyzing the intermittent dynamics of water, microscopic self-diffusion coefficients are predicted. The apparent tortuosity, defined as the ratio of the bulk to the confined self-diffusion coefficients, is found to depend quantitatively on a limited set of material parameters: heat of adsorption, elastic modulus, and percolation probability, all of which are experimentally accessible. The proposed sorption-deformation-percolation model provides guidance on the understanding and fine-tuning of diffusion.
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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) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| 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 it