An Atomic-Scale Investigation of Liquid Crystal Orientation in Polar and Nonpolar Solvents
Bibliographic record
Abstract
Liquid crystals (LCs) exhibit unique ordered environments at interfaces, enabling functionalities in optical devices and biosensors. Their ability to transmit molecular interactions over macroscopic distances is well-known, yet the atomic-scale behavior of LC interfaces with polar and nonpolar solvents remains unclear. This study employs atomistic molecular dynamics (MD) simulations to investigate the orientation and structure of 4-cyano-4'-pentylbiphenyl (5CB) in vacuum, water, ethanol, and methane. Polar solvents promote the smectic phase but disrupt the molecular organization at interfaces through strong interactions with the nitrile group. Tilting of the 5CB molecules can be explained by density distributions and order parameters. In contrast, nonpolar solvents such as methane preserve the native ordering of 5CB, resulting in compact and parallel molecular arrangements with an increase in structural stability. These insights into solvent-induced structural stability and molecular orientation are crucial for optimizing liquid-crystal-based technologies.
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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 | 0.000 | 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) | 0.001 | 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 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".