Nuclear quantum effects induce superionic proton transport in nanoconfined water
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arXiv
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| Auteurs principaux: | , , , , , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866916423246282752 |
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| author | Ravindra, Pavan Advincula, Xavier R. Shi, Benjamin X. Coles, Samuel W. Michaelides, Angelos Kapil, Venkat |
| author_facet | Ravindra, Pavan Advincula, Xavier R. Shi, Benjamin X. Coles, Samuel W. Michaelides, Angelos Kapil, Venkat |
| contents | Recent work has suggested that nanoconfined water may exhibit superionic proton transport at lower temperatures and pressures than bulk water. Using first-principles-level simulations, we study the role of nuclear quantum effects in inducing this superionicity in nanoconfined water. We show that nuclear quantum effects increase the ionic conductivity of nanoconfined hexatic water, leading to superionic behaviour at lower temperatures and pressures than previously thought possible. Our work suggests that superionic water may be accessible in graphene nanocapillary experiments. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_03272 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Nuclear quantum effects induce superionic proton transport in nanoconfined water Ravindra, Pavan Advincula, Xavier R. Shi, Benjamin X. Coles, Samuel W. Michaelides, Angelos Kapil, Venkat Materials Science Recent work has suggested that nanoconfined water may exhibit superionic proton transport at lower temperatures and pressures than bulk water. Using first-principles-level simulations, we study the role of nuclear quantum effects in inducing this superionicity in nanoconfined water. We show that nuclear quantum effects increase the ionic conductivity of nanoconfined hexatic water, leading to superionic behaviour at lower temperatures and pressures than previously thought possible. Our work suggests that superionic water may be accessible in graphene nanocapillary experiments. |
| title | Nuclear quantum effects induce superionic proton transport in nanoconfined water |
| topic | Materials Science |
| url | https://arxiv.org/abs/2410.03272 |