MD Simulation of the Self-diffusion Coefficient and Dielectric Properties of Expanded Liquids—I. Methanol and Carbon Dioxide Mixtures
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Bibliographic record
Abstract
Abstract Methanol can dissolve considerable amounts of CO2 under pressure. When this occurs, viscosity decreases and volume increases, which is a typical feature of expanded liquids. In this study, molecular dynamics (MD) simulations were conducted for methanol and CO2 mixtures at 50°C and high pressures to explore features of the expanded liquid state in terms of solution structure. Radial distribution function for methanol–methanol molecules showed that methanol molecules formed hydrogen bonds and nearest hydrogen bonds distance was not changed. The self-diffusion coefficients of both methanol and CO2 were found to decrease monotonically from the pure CO2 side and then not to change appreciably at methanol mole fractions higher than about 0.5. It should also be noted that the simulation results could qualitatively present the dielectric spectroscopy results reported in the literature. These results showed that methanol molecules make hydrogen bond networks and hydrogen bond networks surrounded CO2 molecules at mole fractions higher than about 0.5. Further addition of CO2 into methanol caused the hydrogen bond networks to break up and to form smaller hydrogen bond aggregates. Keywords: Molecular dynamicsMethanol–CO moleculesSimulationHydrogen bond networks Acknowledgements This research was partially supported by the Ministry of Education, Culture, Sports, Science and Technology, a Grant-in-Aid for the COE project, Giant Molecules and Complex Systems and CREST of JST. Notes †aidajpn@scf.che.tohoku.ac.jp
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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)
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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 it