Experimental and simulation study of volatile organic compounds adsorption over natural Opoka based zeolite 13X
Bibliographic record
Abstract
This study synthesized FAU-type zeolite 13X from natural Opoka via hydrothermal method and established its atomic structural model through computational simulations. Its adsorption properties and mechanisms for five typical volatile organic compounds (VOCs) were systematically investigated through material characterization, adsorption experiments, and Monte Carlo simulations. Experimental results demonstrated that the synthesized zeolite 13X exhibits excellent adsorption performance, with a high specific surface area of 620 m 2 /g and a total pore volume of 0.30 cm 3 /g, of which micropores account for 83.3 %. It exhibited particularly strong adsorption capacity for low molecular weight, low boiling point VOCs (acetone, toluene, and n-hexane), with acetone showing superior adsorption on zeolite than commercial activated carbon. Molecular simulations revealed that acetone's strong adsorption on the ideal zeolite 13X model is primarily driven by electrostatic interactions, while the adsorption of toluene and 1,2,4-trimethylbenzene is governed by van der Waals forces. In contrast, n-hexane and n-decane showed poor adsorption due to electrostatic repulsion and weak van der Waals interactions. A comparison of experimental and simulation results indicated that the presence of a small fraction of mesoporous structures in the synthesized zeolite 13X notably enhances its adsorption performance for straight-chain or high molecular weight VOCs. This finding provides a new strategy for optimizing the design of microporous molecular sieves. Furthermore, the zeolite exhibits excellent thermal stability, regeneration capability, and cycling performance, making it a promising candidate for VOC abatement applications. • High-performance VOCs adsorbent zeolite 13X was synthesized from natural Opoka. • Mesopores improve performance for straight-chain/high-molecular weight VOCs. • Superior polar VOCs adsorption properties due to strong electrostatic interactions • Adsorption mechanism was studied using experiments and simulation.
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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 | 0.000 |
| 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) | 0.001 | 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".