Study of the Influence of Na <sup>+</sup> and Mg <sup>2+</sup> on CaCO <sub>3</sub> Cluster Nucleation and Growth Based on ReaxFF Molecular Dynamics Simulations
Bibliographic record
Abstract
Understanding the nucleation and growth mechanisms of calcium carbonate (CaCO 3 ) in multicomponent aqueous environments is essential for regulating mineralization. Here, ReaxFF molecular dynamics simulations were employed to investigate the effects of Na + and Mg 2+ on CaCO 3 cluster formation. Unlike prior studies focusing on single-ion systems, we constructed Ca–Na–CO 3 –H 2 O and Ca–Mg–CO 3 –H 2 O systems to directly compare cation interference under 300 and 400 K. Results show that both Na + and Mg 2+ inhibit CaCO 3 nucleation, with Mg 2+ having a stronger effect by forming stable MgCO 3 clusters and competing for CO 3 2– . Na + exhibits weaker coordination and remains mostly unbound. Elevated temperature and Mg 2+ further reduce the formation of calcite-like structures. Scattering amplitude and structure factor analyses confirm that Na + and Mg 2+ induce less ordered and less compact cluster morphologies. This study highlights the value of atomistic simulations for probing ion-specific effects on nucleation, offering new insights into crystallization control in environmental and industrial applications.
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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".