A Database of Solution Additives Promoting Mg <sup>2+</sup> Dehydration and the Onset of MgCO <sub>3</sub> Nucleation
Bibliographic record
Abstract
High Resolution Image Download MS PowerPoint Slide Formed via aqueous carbonation of Mg 2+ ions, the crystallization of magnesite (MgCO 3 ) is a promising route to carbon capture and reuse, albeit limited by the slow precipitation of MgCO 3 . Although magnesite is naturally abundant, forming at low temperature conditions, its industrial production is an energy-intensive process due to the temperatures required to prevent the formation of hydrated phases. The principal difficulty in aqueous conditions arises from the very strong Mg 2+ ···H 2 O interaction, with high barriers to Mg 2+ dehydration. Using atomistic simulations, we have investigated the influence of 30 additive anions (X n –, n = 1–3), ranging from simple halides to more complex molecules, on the first two steps of MgCO 3 aggregation from solution, as follows: Mg 2+ dehydration and subsequent prenucleative Mg 2+ ···CO 3 2– pairing. We have computed the thermodynamic stabilities of solvent shared ion pairs (Mg 2+ ···H 2 O···X n – ) and contact ion pairs (Mg 2+ ···X n – ) to reveal the propensity of solution additives to inhibit or promote Mg 2+ ···CO 3 2– formation. We have determined the stabilization of undercoordinated hydrated Mg 2+ states with a vacant coordination site to which CO 3 2– can bind, subsequently initiating MgCO 3 nucleation or Mg 2+ incorporation into the crystal lattice. Extensive molecular dynamics simulations of electrolyte solutions containing Na 2 CO 3 with different sources of Mg 2+ (i.e., MgCl 2, MgSO 4, and Mg(CH 3 COO) 2 ) further show that the degree of dehydration of Mg 2+ and the structure of prenucleation MgCO 3 clusters change depending on the counterion identity. Through a fundamental understanding of the role of solution additives in the mechanism of Mg 2+ dehydration, our results help to rationalize previously reported experimental observation of the effect of solvation environments on the growth of magnesite. This understanding may contribute to identifying the solution composition and conditions that could promote the low-temperature CO 2 conversion into MgCO 3 at industrially relevant scales.
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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 | 0.000 |
| Bibliometrics | 0.002 | 0.002 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.006 | 0.002 |
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".