Incorporating Ion Pairing in an Extended Specific Ion Theory: 2-2 Electrolytes
Bibliographic record
Abstract
Abstract The specific ion theory (SIT) is a relatively simple model for the description of activity coefficients of ions in electrolyte solutions. However, the SIT model does not account for ion pairing, a phenomenon that is pronounced in 2–2 electrolytes. In this work, a recent extension of the SIT model is further extended to account for ion pairing. The model extension is tested with reported data for BeSO 2 , MgSO 4 , MnSO 4 , NiSO 4 , CuSO 4 , ZnSO 4 , and CdSO 4 . The standard error of the fit is typically around 1%. To get this accuracy in model fits of the activity coefficients that are consistent with literature data of the MgSO 4 0 ion pair concentration, it was necessary to work in a modified molality scale and to reduce the SIT parameter B from 1.5 to 1.2. The drawback of this choice is that a value of B equal to 1.2 leads to worse predictions of the activity coefficients of 1–1 electrolytes. It is concluded that not accounting for ion pairing in 2–2 electrolytes leads to overestimations of the ionic strength of up to 30% and leads to overestimations of the Debye-Huckel term for the activity coefficient of 2–2 electrolytes by up to 20%.
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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 | 0.002 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.003 |
| Research integrity | 0.000 | 0.005 |
| 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 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".