Saved in:
| Main Authors: | , , , , , |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2406.18448 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866913643301437440 |
|---|---|
| author | Della Pia, Flaviano Zen, Andrea Kapil, Venkat Thiemann, Fabian L. Alfè, Dario Michaelides, Angelos |
| author_facet | Della Pia, Flaviano Zen, Andrea Kapil, Venkat Thiemann, Fabian L. Alfè, Dario Michaelides, Angelos |
| contents | Water confined in nanoscale cavities plays a crucial role in everyday phenomena in geology and biology, as well as technological applications at the water-energy nexus. However, even understanding the basic properties of nano-confined water is extremely challenging for theory, simulations, and experiments. In particular, determining the melting temperature of quasi-one-dimensional ice polymorphs confined in carbon nanotubes has proven to be an exceptionally difficult task, with previous experimental and classical simulations approaches report values ranging from $\sim 180 \text{ K}$ up to $\sim 450 \text{ K}$ at ambient pressure. In this work, we use a machine learning potential that delivers first principles accuracy to study the phase diagram of water for confinement diameters $ 9.5 < d < 12.5 \text{ Å}$. We find that several distinct ice polymorphs melt in a surprisingly narrow range between $\sim 280 \text{ K}$ and $\sim 310 \text{ K}$, with a melting mechanism that depends on the nanotube diameter. These results shed new light on the melting of ice in one-dimension and have implications for the operating conditions of carbon-based filtration and desalination devices. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_18448 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | On the increase of the melting temperature of water confined in one-dimensional nano-cavities Della Pia, Flaviano Zen, Andrea Kapil, Venkat Thiemann, Fabian L. Alfè, Dario Michaelides, Angelos Materials Science Water confined in nanoscale cavities plays a crucial role in everyday phenomena in geology and biology, as well as technological applications at the water-energy nexus. However, even understanding the basic properties of nano-confined water is extremely challenging for theory, simulations, and experiments. In particular, determining the melting temperature of quasi-one-dimensional ice polymorphs confined in carbon nanotubes has proven to be an exceptionally difficult task, with previous experimental and classical simulations approaches report values ranging from $\sim 180 \text{ K}$ up to $\sim 450 \text{ K}$ at ambient pressure. In this work, we use a machine learning potential that delivers first principles accuracy to study the phase diagram of water for confinement diameters $ 9.5 < d < 12.5 \text{ Å}$. We find that several distinct ice polymorphs melt in a surprisingly narrow range between $\sim 280 \text{ K}$ and $\sim 310 \text{ K}$, with a melting mechanism that depends on the nanotube diameter. These results shed new light on the melting of ice in one-dimension and have implications for the operating conditions of carbon-based filtration and desalination devices. |
| title | On the increase of the melting temperature of water confined in one-dimensional nano-cavities |
| topic | Materials Science |
| url | https://arxiv.org/abs/2406.18448 |