Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2025
|
| Schlagworte: | |
| Online-Zugang: | https://arxiv.org/abs/2512.23247 |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866912793801785344 |
|---|---|
| author | Min, B. I. Kang, J. -S. |
| author_facet | Min, B. I. Kang, J. -S. |
| contents | H2O is a unique substance with exceptional thermal properties arising from the subtle interplay between its electronic, phononic, and structural degrees of freedom. Of particular interest in H2O are the negative thermal expansion (NTE) phenomena, observed in its solid phase (ice) at low temperature, and in its liquid phase (water) near the freezing temperature. Furthermore, ice and water exhibit the abnormal volume isotope effect (VIE), where volume expansions occur when replacing H with its heavier isotope, deuterium (D). In order to capture more conceptual and intuitive understanding of intriguing NTE and VIE phenomena in ice and water, we have explored isotope effects in their NTE and melting properties by employing a type of Born-Oppenheimer-approximation approach and the Lindemann criterion. Our findings demonstrate that unusual isotope effects in these phenomena stem from competition between zero-point-energy phonons, thermal phonons, and the hydrogen bonding in H2O. All these components originate from nuclear quantum mechanical (QM) processes, revealing that QM physics plays a crucial role in the seemingly classical ice/water systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2512_23247 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Isotope Effects and the Negative Thermal Expansion Phenomena in Ice and Water Min, B. I. Kang, J. -S. Chemical Physics Materials Science H2O is a unique substance with exceptional thermal properties arising from the subtle interplay between its electronic, phononic, and structural degrees of freedom. Of particular interest in H2O are the negative thermal expansion (NTE) phenomena, observed in its solid phase (ice) at low temperature, and in its liquid phase (water) near the freezing temperature. Furthermore, ice and water exhibit the abnormal volume isotope effect (VIE), where volume expansions occur when replacing H with its heavier isotope, deuterium (D). In order to capture more conceptual and intuitive understanding of intriguing NTE and VIE phenomena in ice and water, we have explored isotope effects in their NTE and melting properties by employing a type of Born-Oppenheimer-approximation approach and the Lindemann criterion. Our findings demonstrate that unusual isotope effects in these phenomena stem from competition between zero-point-energy phonons, thermal phonons, and the hydrogen bonding in H2O. All these components originate from nuclear quantum mechanical (QM) processes, revealing that QM physics plays a crucial role in the seemingly classical ice/water systems. |
| title | Isotope Effects and the Negative Thermal Expansion Phenomena in Ice and Water |
| topic | Chemical Physics Materials Science |
| url | https://arxiv.org/abs/2512.23247 |