Molecular Dynamics Simulation Study of Ethylene Glycol, Ethylenediamine, and 2-Aminoethanol. 2. Structure in Aqueous Solutions
Bibliographic record
Abstract
In this article, we report a molecular dynamics (MD) simulation study of the local structure in aqueous solutions of ethylene glycol (EG), ethylenediamine (ED), and 2-aminoethanol (AE), where the results are presented and discussed in a comparative manner. Four compositions (organic solute mole fractions of X = 0.03, 0.1, 0.3, and 0.8) were investigated for each compound. The OPLS-based potential models, as described in our companion paper [A. V. Gubskaya, P. G. Kusalik, J. Phys. Chem., 2004, 108, XXXX] are used to represent the ethane derivatives and the SPC/E model is used for water. Thermodynamic, dynamic, and molecular structural characteristics are calculated and compared whenever possible with previous theoretical and experimental findings. The local structure in the solutions of interest is examined by means of radial and spatial distribution functions (RDFs and SDFs, respectively). The revealed three-dimensional picture of hydration confirms the presence of hydrogen-bonding arrangements that are comprised of both strong and weak hydrogen bonds, reminiscent of those found in pure liquids of EG, ED, and AE. Several interesting trends in the behavior specific to water are noted. These include a tendency for the association of water molecules in water-poor solutions, the maintenance of tetrahedral coordination in water-rich solutions, and a clear preference for hydrophilic hydration of these organic solutes at high concentrations. Despite the presence of a hydrophobic hydrocarbon backbone within the compounds studied, there is no specific tendency for hydrophobic self-association observed; however, there is some evidence of such self-association in those systems where the organic molecules adopt a trans (“open chain”) conformation such as in ED solution. This work again clearly shows the ability of SDFs to provide detailed insights into the local structure of strongly associated molecular liquids, while, at the same time, revealing the structural complexity that results for solutions of conformationally flexible molecules.
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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".