Interface Orientation and Chain Conformation in Simulated Symmetric Diblock Copolymer Lamellar Systems
Bibliographic record
Abstract
Abstract Summary: We describe the results of Monte Carlo simulations, based on the cooperative motion algorithm, of the lamellar structure generated at finite temperature by a symmetric diblock copolymer. The (70 × 70 × 70) simulation box in which the polymer chains were embedded for each simulation was rotated, based on the interface orientation, to bring the interfacial planes of the simulated structure into parallel. We found that the interface thickness, as defined by the distribution of the junction points, became narrower at lower temperature, and that the interface plane was characterized by a waviness with a maximum peak‐to‐valley distance of 20–30 lattice bonds. Compared with the isotropic state ( T / N = ∞), chains at lower temperatures were stretched in the direction perpendicular to the interface; but only modestly compressed in the direction parallel to the interface. Individual block chains within the lamellar domains still behave like random coils. The block copolymer molecules exhibit only a modest tendency to orient themselves with their end‐to‐end vector perpendicular to the plane of the lamellar interface. Considered as an ensemble average, the results we obtained are similar to those reported from small angle neutron scattering measurements for the mean conformation of the PS d blocks of symmetrical PS d ‐PVP diblock copolymers. 2‐D projections onto the X ‐ Z plane of the end beads for the A‐ and B‐chains (gray) and the junction points J (black) at T / N = 0.2. The interface plane is oriented parallel to the Y ‐ Z plane by rotating the simulation box. The distribution profiles of junction points and the end beads across the system in the direction of interface normal are shown in the lower part of the figure. image 2‐D projections onto the X ‐ Z plane of the end beads for the A‐ and B‐chains (gray) and the junction points J (black) at T / N = 0.2. The interface plane is oriented parallel to the Y ‐ Z plane by rotating the simulation box. The distribution profiles of junction points and the end beads across the system in the direction of interface normal are shown in the lower part of the figure.
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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 | 0.001 | 0.000 |
| 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 | 0.000 | 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".