Entropy-Driven Heterogeneous Crystallization of Hard-Sphere Chains under Unidimensional Confinement
Abstract
:1. Introduction
2. Molecular Model, Simulation Method, and Systems Studied
3. Analysis of the Local Structure
4. Results
4.1. Total Crystallinity
4.2. Local Density and Crystallinity
4.3. Snapshots of Computer-Generated Configurations
5. Discussion
6. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Abbreviations
AMO | Amorphous |
BCC | Body-centered Cubic |
CCE | Characteristic Crystallographic Element (norm) |
FCC | Face-centered Cubic |
FIV | Fivefold |
HCP | Hexagonal close-packed |
HEX | Hexagonal |
HON | Honeycomb |
HS | Hard Sphere |
MC | Monte Carlo |
PBC | Periodic Boundary Condition |
PEN | Pentagonal |
SQU | Square |
TRI | Triangular |
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φ | 0.50 | 0.52 | 0.54 | 0.56 | 0.58 | 0.60 | 0.61 |
---|---|---|---|---|---|---|---|
dwall (n = 1200) | 10.79 | 10.65 | 10.52 | 10.39 | 10.27 | 10.16 | 10.10 |
dwall (n = 4800) | 17.13 | 16.91 | 16.70 | 16.50 | 16.30 | 16.12 | 16.03 |
φwall (n = 1200) | 0.551 | 0.574 | 0.596 | 0.620 | 0.643 | 0.665 | 0.677 |
φwall (n = 4800) | 0.531 | 0.552 | 0.574 | 0.596 | 0.618 | 0.640 | 0.651 |
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Ramos, P.M.; Herranz, M.; Foteinopoulou, K.; Karayiannis, N.C.; Laso, M. Entropy-Driven Heterogeneous Crystallization of Hard-Sphere Chains under Unidimensional Confinement. Polymers 2021, 13, 1352. https://doi.org/10.3390/polym13091352
Ramos PM, Herranz M, Foteinopoulou K, Karayiannis NC, Laso M. Entropy-Driven Heterogeneous Crystallization of Hard-Sphere Chains under Unidimensional Confinement. Polymers. 2021; 13(9):1352. https://doi.org/10.3390/polym13091352
Chicago/Turabian StyleRamos, Pablo Miguel, Miguel Herranz, Katerina Foteinopoulou, Nikos Ch. Karayiannis, and Manuel Laso. 2021. "Entropy-Driven Heterogeneous Crystallization of Hard-Sphere Chains under Unidimensional Confinement" Polymers 13, no. 9: 1352. https://doi.org/10.3390/polym13091352