Formation of Trilayer Ices in Graphene Nanocapillaries under High Lateral Pressure
| العنوان: | Formation of Trilayer Ices in Graphene Nanocapillaries under High Lateral Pressure |
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| المؤلفون: | YinBo Zhu, FengChao Wang, Jaeil Bai, Xiao Cheng Zeng, HengAn Wu |
| المصدر: | The Journal of Physical Chemistry C. 120:8109-8115 |
| بيانات النشر: | American Chemical Society (ACS), 2016. |
| سنة النشر: | 2016 |
| مصطلحات موضوعية: | Phase transition, Materials science, Graphene, Bilayer, Clathrate hydrate, Stacking, Nanotechnology, 02 engineering and technology, 021001 nanoscience & nanotechnology, 01 natural sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, law.invention, Molecular dynamics, General Energy, law, Chemical physics, Phase (matter), 0103 physical sciences, Amorphous ice, Physical and Theoretical Chemistry, 010306 general physics, 0210 nano-technology |
| الوصف: | Using molecular dynamics simulation, we investigate the phase behavior of water confined in graphene nanocapillaries at room temperature (300 K). Here, the lateral pressure Pzz is used as the primary controlling variable, and its effect on the behavior of trilayer water is systematically studied. Three (meta)stable trilayer (TL) crystalline/amorphous ice phases, namely, TL-ABAI, TL-ABA, and TL-AAAI, are observed in our simulations with the lateral pressure in the range of 1.0 GPa ≤ Pzz ≤ 6.0 GPa. TL-ABAI exhibits a square lattice in every layer, and the three layers exhibit the ABA stacking pattern; i.e., the oxygen atoms in the two outer layers are in registry. This new trilayer ice structure can also be viewed as a bilayer clathrate hydrate with water molecules in the middle layer serving as the guest molecules. With increasing lateral pressure, typically, the solid-to-liquid-to-solid phase transition occurs, during which the structural transformation from triangular to square-like in the ice layer is a... |
| تدمد: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.6b00258 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::6856e7a1ff46ced58b7ae4f058946b9d https://doi.org/10.1021/acs.jpcc.6b00258 |
| رقم الانضمام: | edsair.doi...........6856e7a1ff46ced58b7ae4f058946b9d |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 19327455 19327447 |
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| DOI: | 10.1021/acs.jpcc.6b00258 |