An Explicit Dual-Site BET Isotherm Model for the Prediction of Nonideal Competitive and Cooperative Adsorption Equilibrium
Bibliographic record
Abstract
A dual-site extension is proposed to the previously derived ideal adsorbed solution theory analytical solution for two coadsorbing single-site BET isotherms. The proposed dual-site BET (DSBET) isotherm model is described in detail, along with multiple possible simplifications for real systems, including modeling humid carbon capture (CO 2 /H 2 O mixtures) using amine-functionalized chemisorbents and activated alumina. These simplifications allow nonideal binary equilibrium predictions of single-site Langmuir or dual-site Langmuir isotherm models (type-1 isotherms) coadsorbing with type-2 or type-3 isotherms as either a single-site BET or a dual-site BET isotherm model. The GAB (Guggenheim-Anderson-de Boer) isotherm could also be utilized in the proposed model via a change of variables. Many of the same advantages seen by the extended dual-site Langmuir isotherm are found for the dual-site BET isotherm. These include at least two distinct multicomponent equilibrium predictions per binary gas pairing and the ability to predict nonideal coadsorption. The choice of nonlinearity parameters (and their corresponding adsorption-site) is discussed along with their implications in coadsorption equilibrium prediction. A generalized single-site and dual-site BET isotherm model was also derived to extend multicomponent loading predictions to any number of components in a coadsorbing mixture. The DSBET isotherm model is able to predict nonideal adsorption equilibrium for both competitive and cooperative systems. This is demonstrated using hypothetical binary mixtures of DSBET isotherms and their IAST solutions, as well as loading deviation plots quantifying their difference from the unary DSBET prediction. Multiple DSBET isotherm model examples are shown for both hypothetical and experimental systems. Experimental examples include CO 2 /H 2 O mixtures on an amine-functionalized polymer (Lewatit VP OC 1065) and F-200 activated alumina.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.003 | 0.001 |
| Research integrity | 0.002 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 0.001 |
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".