Theoretical study of phosphate adsorption from wastewater using Al-(hydr)oxide
Bibliographic record
Abstract
ABSTRACT The overabundance of phosphorus in water causes eutrophication of aquatic environments. As a consequence, developing an adsorbent and understanding the adsorption process to remove phosphate is vital for the prevention of eutrophication in lakes. In this study, quantum chemical calculations were used to simulate the adsorption of phosphate on variably charged Al-(hydr)oxide, taking into account both explicit and implicit solvation. The corresponding adsorption reactions were modeled via ligand exchange between phosphate species and surface functional groups (–H 2 O/–OH – ). Gibbs free energies of phosphate adsorption, for inner and outer sphere complexes, using three different simulated pH conditions (acidic, intermediate, and basic) were estimated. The theoretical results indicate that the thermodynamic favorability of phosphate adsorption on Al-(hydr)oxide is directly related to pH. At intermediate pH condition, H-bonded and MM 1 complexes present the most thermodynamically favorable mode of adsorption with –126.2 kJ/mol and –107.8 kJ/mol, respectively. At high pH, simulated IR spectra show that the values of P–O and P–OH stretching modes shifted to higher frequencies with respect to those at low pH.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
How this classification was reachedexpand
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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, 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".