التفاصيل البيبلوغرافية
| العنوان: |
Seek Homogeneous Critical Ice Nucleus at Moderate Supercooling |
| المؤلفون: |
Li, Maodong, Huang, Yupeng, Xia, Yijie, Chen, Diqing, Yang, Lijiang, Yang, Yi Isaac, Gao, Yi Qin |
| سنة النشر: |
2023 |
| المجموعة: |
ArXiv.org (Cornell University Library) |
| مصطلحات موضوعية: |
Condensed Matter - Soft Condensed Matter, Physics - Chemical Physics |
| الوصف: |
The quantitative investigation and dynamical understanding of homogeneous nucleation remain a topic of intense research in the interdisciplinary subject. From supercooled water, homogeneous ice nucleation will not happen spontaneously until a critical crystallite nucleus (Nc) pre-exists. In this work, we investigate homogeneous ice nucleation with our molecular dynamics software SPONGE. Using metadynamics and two structural-based collective variables, we successfully improve the sampling technic to grow spherical nuclei with various cubicity and sizes in a 23040-water box. First, we perform the first long-term freezing in all-atom simulation, various nuclei freeze out into Isd. Instead of a certain cluster size based on classical nucleation theory, the dynamic behaviors of ice nuclei experience a wide range of intermediate states. We provide a novel critical nucleus diagram to seek the critical nucleus: the main external factor, surface area, contributes to the freezing speed of the ice nucleus; while the key internal factor, the mean tetrahedral order, controls the melting speed instead. The ice nucleation rates of our work are in good agreement with the former simulation data. We provide a brief frame to discuss the structural details of the nucleation decision. |
| نوع الوثيقة: |
text |
| اللغة: |
unknown |
| العلاقة: |
http://arxiv.org/abs/2306.05713Test |
| الإتاحة: |
http://arxiv.org/abs/2306.05713Test |
| رقم الانضمام: |
edsbas.3F9A8249 |
| قاعدة البيانات: |
BASE |
